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9MP

Summary
Name:(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide
Formula:C29 H35 F2 N3 O2
Formal charge:0
Formula weight:495.604 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide
OpenEye OEToolkits2.0.6(2~{S})-2-[5,6-bis(fluoranyl)-2-[(~{R})-methoxy(phenyl)methyl]benzimidazol-1-yl]-~{N},2-dicyclohexyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3cc(c(c4)F)F)C(OC)c5ccccc5
InChIInChI1.03InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
InChIKeyInChI1.03URGAGGFDWSHABX-RRPNLBNLSA-N
SMILES_CANONICALCACTVS3.385CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
SMILESCACTVS3.385CO[CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
SMILES_CANONICALOpenEye OEToolkits2.0.6CO[C@H](c1ccccc1)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)F
SMILESOpenEye OEToolkits2.0.6COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)F

217705

PDB entries from 2024-03-27

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