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SummaryGeometryRelated PDB entries

LKD

Summary
Name:3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
Formula:C29 H28 Cl F2 N3 O2 S
Formal charge:0
Formula weight:556.066 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
OpenEye OEToolkits2.0.73-chloranyl-4,7-bis(fluoranyl)-~{N}-[(2-methoxy-5-pyridin-4-yl-phenyl)methyl]-~{N}-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5
InChIInChI1.03InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-
InChIKeyInChI1.03YVIFQUJDZSAFKG-MEMLXQNLSA-N
SMILES_CANONICALCACTVS3.385CN[C@H]1CC[C@@H](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
SMILESCACTVS3.385CN[CH]1CC[CH](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
SMILESOpenEye OEToolkits2.0.7CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl

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PDB entries from 2024-07-17

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