Chemical Components in the PDB

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0S2 : Summary

Code

0S2

One-letter code

X

Molecule name

5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]thiophene-2-carboxylic acid

Formula

C22 H31 N O3 S

Formal charge

0

Molecular weight

389.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C

IUPAC InChI

InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-

IUPAC InChI key

QZGDCCMKSRXDDS-WKILWMFISA-N
0S2

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-14

Last modified at

2012-06-22

Status

Released

Obsoleted

Not Assigned