Chemical Components in the PDB

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CM9 : Summary

Code

CM9

One-letter code

X

Molecule name

CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 cis-4-methyl-N-[(1S)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0 4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexane-1-carboxamide

Formula

C18 H27 N3 O2 S

Formal charge

0

Molecular weight

349.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)CCSC
SMILES CACTVS 3.341 CSCC[CH](NC(=O)[CH]1CC[CH](C)CC1)C(=O)Nc2ccncc2
SMILES OpenEye OEToolkits 1.5.0 CC1CCC(CC1)C(=O)NC(CCSC)C(=O)Nc2ccncc2
Canonical SMILES CACTVS 3.341 CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=O)Nc2ccncc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2

IUPAC InChI

InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1

IUPAC InChI key

OCZKGSPGDOPDAI-LZWOXQAQSA-N
CM9

wwPDB Information

Atom count

51 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned