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SummaryGeometryRelated PDB entries

KZD

Summary
Name:(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
Formula:C36 H44 F N3 O4
Formal charge:0
Formula weight:601.751 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
OpenEye OEToolkits2.0.7(2~{S})-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(OC(C)(C)C)c1c(c(c2nc(C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(C)(C)CC1
InChIInChI1.03InChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1
InChIKeyInChI1.03ZXUYTEAXOFIVGG-YTTGMZPUSA-N
SMILES_CANONICALCACTVS3.385Cc1cn2c(C)c([C@H](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
SMILESCACTVS3.385Cc1cn2c(C)c([CH](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C
SMILESOpenEye OEToolkits2.0.7Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C

226262

PDB entries from 2024-10-16

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