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SummaryGeometryRelated PDB entries

BLF

Summary
Name:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
Formula:C31 H29 Cl2 N5 O2
Formal charge:0
Formula weight:574.5 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
OpenEye OEToolkits1.7.66-chloranyl-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl)cc4nc5C(=O)NCCN6CCOCC6
InChIInChI1.03InChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)
InChIKeyInChI1.03IFORBTVIRBZFON-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1
SMILESCACTVS3.370Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)NCCN6CCOCC6)Cl
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)NCCN6CCOCC6)Cl

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數據於2024-07-10公開中

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