CM9

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Summary

Name:CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
Formula:C18 H27 N3 O2 S
Formal charge:0
Molecular weight:349.491 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04cis-4-methyl-N-[(1S)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
OpenEye OEToolkits1.5.04-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)CCSC
SMILES_CANONICALCACTVS3.341CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=O)Nc2ccncc2
SMILESCACTVS3.341CSCC[CH](NC(=O)[CH]1CC[CH](C)CC1)C(=O)Nc2ccncc2
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2
SMILESOpenEye OEToolkits1.5.0CC1CCC(CC1)C(=O)NC(CCSC)C(=O)Nc2ccncc2
InChIInChI1.03InChI=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
InChIKeyInChI1.03OCZKGSPGDOPDAI-LZWOXQAQSA-N
169117
PDB entries from 2020-09-23