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SummaryGeometryRelated PDB entries

6GG

Summary
Name:4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
Formula:C35 H33 Cl2 F N4 O5
Formal charge:0
Formula weight:679.565 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
OpenEye OEToolkits2.0.44-[6-[[6-chloranyl-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-indol-2-yl]carbonyloxy]hexylamino]-4-oxidanylidene-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CCC(NCCCCCCOC(c2nc1cc(Cl)ccc1c2c4n(Cc3ccc(Cl)cc3)cnc4c5ccc(F)cc5)=O)=O
InChIInChI1.03InChI=1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45)
InChIKeyInChI1.03MEJMFPQUMDEAQP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccc(F)cc5
SMILESCACTVS3.385OC(=O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccc(F)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc(ccc1Cn2cnc(c2c3c4ccc(cc4[nH]c3C(=O)OCCCCCCNC(=O)CCC(=O)O)Cl)c5ccc(cc5)F)Cl
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1Cn2cnc(c2c3c4ccc(cc4[nH]c3C(=O)OCCCCCCNC(=O)CCC(=O)O)Cl)c5ccc(cc5)F)Cl

219140

PDB entries from 2024-05-01

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