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SummaryGeometryRelated PDB entries

A1JI7

Summary
Name:4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-(4-phenylmethoxypyridin-2-yl)piperidin-4-ol
Formula:C32 H42 N4 O3
Formal charge:0
Formula weight:530.701 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-(4-phenylmethoxypyridin-2-yl)piperidin-4-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C32H42N4O3/c1-31(2)11-16-35(17-12-31)22-26-8-9-28(29(37)20-26)34-24-32(38)13-18-36(19-14-32)30-21-27(10-15-33-30)39-23-25-6-4-3-5-7-25/h3-10,15,20-21,34,37-38H,11-14,16-19,22-24H2,1-2H3
InChIKeyInChI1.06GAHIZCZCARLBMT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(OCc5ccccc5)ccn4)c(O)c2
SMILESCACTVS3.385CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(OCc5ccccc5)ccn4)c(O)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ccn4)OCc5ccccc5)O)C
SMILESOpenEye OEToolkits2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ccn4)OCc5ccccc5)O)C

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PDB entries from 2026-04-01

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