https://scidata.unf.edu/facet/00012379
generated at: 2022-12-12 18:53:09.102912
version: 2

SciData JSON-LD chemical twin file for potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
type: scidataFramework
uid: chalklab_chemtwin_HCTVWSOKIJULET-LQDWTQKMSA-M
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/HCTVWSOKIJULET-LQDWTQKMSA-M.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_26216
ids: obo:CHEBI_26833
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
iupacname: potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
formula: C16H17KN2O5S
molweight: 388.5
monoisotopicmass: 388.05
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
inchikey: HCTVWSOKIJULET-LQDWTQKMSA-M
casrn: 132-98-9
pubchem: 23676814
chemspider: 8286
chebi: 7967
chembl: CHEMBL1200852
reaxys: 3899450
dsstox: DTXSID7021102

descriptor
type: CHEMINF_000123
heavy atom: 25
atom chiral: 3
bond chiral: 0
isotope atom: 0
h bond acceptor: 6
h bond donor: 1
rotatable bond: 4
covalent unit: 2
tautomers: -1
aromatic rings: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000264
chemont: CHEMONTID:0000265
chemont: CHEMONTID:0000013
chemont: CHEMONTID:0000060
chemont: CHEMONTID:0000347
chemont: CHEMONTID:0001189
chemont: CHEMONTID:0000102
chemont: CHEMONTID:0000128
chemont: CHEMONTID:0000172
chemont: CHEMONTID:0000226
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0001137
chemont: CHEMONTID:0001205
chemont: CHEMONTID:0001664
chemont: CHEMONTID:0001666
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0002341
chemont: CHEMONTID:0002484
chemont: CHEMONTID:0003610
chemont: CHEMONTID:0003633
chemont: CHEMONTID:0003862
chemont: CHEMONTID:0003927
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557
chemont: CHEMONTID:0004742

1
type: NCIT C1940
name: Potassium
element: obo:CHEBI_26216

2
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

3
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

4
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

5
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

6
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 9.6302
ycoord: -3.6222
zcoord: 0.0000
charge: 1

2
type: CHEBI_33250
element: element/2/
xcoord: 9.6813
ycoord: 0.6411
zcoord: 0.0000
singlebonds: 2

3
type: CHEBI_33250
element: element/3/
xcoord: 7.0163
ycoord: -1.3806
zcoord: 0.0000
doublebonds: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 9.3212
ycoord: -2.6711
zcoord: 0.0000
singlebonds: 1
charge: -1

5
type: CHEBI_33250
element: element/3/
xcoord: 10.9685
ycoord: -2.1359
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 5.7891
ycoord: -0.1774
zcoord: 0.0000
doublebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 4.3778
ycoord: 1.2397
zcoord: 0.0000
singlebonds: 2

8
type: CHEBI_33250
element: element/4/
xcoord: 8.7303
ycoord: -0.6679
zcoord: 0.0000
singlebonds: 3

9
type: CHEBI_33250
element: element/4/
xcoord: 7.0163
ycoord: 1.0448
zcoord: 0.0000
singlebonds: 2

10
type: CHEBI_33250
element: element/5/
xcoord: 10.2691
ycoord: -0.1679
zcoord: 0.0000
singlebonds: 3

11
type: CHEBI_33250
element: element/5/
xcoord: 7.7220
ycoord: -0.6721
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/5/
xcoord: 11.0781
ycoord: 0.4199
zcoord: 0.0000
singlebonds: 3

13
type: CHEBI_33250
element: element/5/
xcoord: 11.0781
ycoord: -0.7557
zcoord: 0.0000
singlebonds: 3

14
type: CHEBI_33250
element: element/5/
xcoord: 9.9903
ycoord: -1.9280
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

15
type: CHEBI_33250
element: element/5/
xcoord: 6.0499
ycoord: 0.7880
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/5/
xcoord: 5.3442
ycoord: 1.4965
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/5/
xcoord: 3.6721
ycoord: 1.9482
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

18
type: CHEBI_33250
element: element/5/
xcoord: 2.7056
ycoord: 1.6914
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

19
type: CHEBI_33250
element: element/5/
xcoord: 3.9329
ycoord: 2.9136
zcoord: 0.0000
singlebonds: 4

20
type: CHEBI_33250
element: element/5/
xcoord: 2.0000
ycoord: 2.4000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

21
type: CHEBI_33250
element: element/5/
xcoord: 3.2273
ycoord: 3.6222
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/5/
xcoord: 2.2608
ycoord: 3.3654
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/6/
xcoord: 8.5990
ycoord: 1.1719
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/6/
xcoord: 9.2429
ycoord: -1.4153
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

25
type: CHEBI_33250
element: element/6/
xcoord: 7.1489
ycoord: 0.0996
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

26
type: CHEBI_33250
element: element/6/
xcoord: 11.4425
ycoord: -0.0817
zcoord: 0.0000

27
type: CHEBI_33250
element: element/6/
xcoord: 11.5797
ycoord: 0.7843
zcoord: 0.0000
singlebonds: 1

28
type: CHEBI_33250
element: element/6/
xcoord: 10.7137
ycoord: 0.9215
zcoord: 0.0000
singlebonds: 1

29
type: CHEBI_33250
element: element/6/
xcoord: 10.7137
ycoord: -1.2573
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/6/
xcoord: 11.5797
ycoord: -1.1201
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/6/
xcoord: 11.4425
ycoord: -0.2541
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/6/
xcoord: 7.1780
ycoord: 1.6433
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/6/
xcoord: 5.8528
ycoord: 1.8511
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/6/
xcoord: 5.0834
ycoord: 2.0590
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/6/
xcoord: 2.5440
ycoord: 1.0929
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/6/
xcoord: 4.5321
ycoord: 3.0729
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/6/
xcoord: 1.4008
ycoord: 2.2407
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/6/
xcoord: 3.3890
ycoord: 4.2207
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/6/
xcoord: 1.8233
ycoord: 3.8047
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/10/

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/11/

3
type: SIO_011118
order: 2
atoms: atom/3/
atoms: atom/14/

4
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/17/

5
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/17/

6
type: SIO_011118
order: 2
atoms: atom/6/
atoms: atom/18/

7
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/19/

8
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/20/

9
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/10/

10
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/12/

11
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/14/

12
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/18/

13
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/35/

14
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/13/

15
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/12/

16
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/15/

17
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/16/

18
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/27/

19
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/14/

20
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/28/

21
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/29/

22
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/30/

23
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/31/

24
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/32/

25
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/33/

26
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/34/

27
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/19/

28
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/36/

29
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/37/

30
type: SIO_011118
order: 2
atoms: atom/20/
atoms: atom/21/

31
type: SIO_011118
order: 1
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atoms: atom/22/

32
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/23/

33
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/38/

34
type: SIO_011118
order: 2
atoms: atom/22/
atoms: atom/24/

35
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/39/

36
type: SIO_011118
order: 2
atoms: atom/23/
atoms: atom/25/

37
type: SIO_011118
order: 1
atoms: atom/23/
atoms: atom/40/

38
type: SIO_011118
order: 1
atoms: atom/24/
atoms: atom/25/

39
type: SIO_011118
order: 1
atoms: atom/24/
atoms: atom/41/

40
type: SIO_011118
order: 1
atoms: atom/25/
atoms: atom/42/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/