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SummaryGeometryRelated PDB entries

YRI

Summary
Name:(6S)-1-(3,4-dibromophenyl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
Formula:C30 H32 Br2 N4 O3
Formal charge:0
Formula weight:656.408 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(6S)-1-(3,4-dibromophenyl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
OpenEye OEToolkits2.0.7(6~{S})-1-[3,4-bis(bromanyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccc(Br)c(Br)c3)n(C3CCC(OC)CC3)c2cc1
InChIInChI1.06InChI=1S/C30H32Br2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22+,27-/m0/s1
InChIKeyInChI1.06FMIALMAOMCXKFR-ZIHSNCGMSA-N
SMILES_CANONICALCACTVS3.385CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccc(Br)c(Br)c6
SMILESCACTVS3.385CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccc(Br)c(Br)c6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccc(c(c6)Br)Br
SMILESOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccc(c(c6)Br)Br

226262

건을2024-10-16부터공개중

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