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SummaryGeometryRelated PDB entries

4M1

Summary
Name:2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:C26 H22 Cl2 N6 O
Formal charge:0
Formula weight:505.398 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
OpenEye OEToolkits1.9.22,6-bis(chloranyl)-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenyl-ethyl]-4-(1,2,4-triazol-4-yl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ccc(cc1)C(c3nc2cc(c(cc2n3)C)C)CNC(c4c(cc(cc4Cl)n5cnnc5)Cl)=O
InChIInChI1.03InChI=1S/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
InChIKeyInChI1.03KSIMBQNDIBGKTO-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
SMILESCACTVS3.385Cc1cc2[nH]c(nc2cc1C)[CH](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1cc2c(cc1C)nc([nH]2)[C@@H](CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5
SMILESOpenEye OEToolkits1.9.2Cc1cc2c(cc1C)nc([nH]2)C(CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5

227344

數據於2024-11-13公開中

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