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SummaryGeometryRelated PDB entries

A1AI0

Summary
Name:2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol
Formula:C31 H35 Cl F2 N2 O2
Formal charge:0
Formula weight:541.072 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol
OpenEye OEToolkits2.0.72-chloranyl-3-[[[4-[1-(3-fluoranylpropyl)azetidin-3-yl]oxyphenyl]-[[1-(2-fluorophenyl)cyclopentyl]methyl]amino]methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FCCCN1CC(Oc2ccc(cc2)N(Cc2cccc(O)c2Cl)CC2(CCCC2)c2ccccc2F)C1
InChIInChI1.06InChI=1S/C31H35ClF2N2O2/c32-30-23(7-5-10-29(30)37)19-36(22-31(15-3-4-16-31)27-8-1-2-9-28(27)34)24-11-13-25(14-12-24)38-26-20-35(21-26)18-6-17-33/h1-2,5,7-14,26,37H,3-4,6,15-22H2
InChIKeyInChI1.06IQQNTEIXXROPQR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cccc(CN(CC2(CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)c1Cl
SMILESCACTVS3.385Oc1cccc(CN(CC2(CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)c1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)F
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)F

250835

PDB entries from 2026-03-18

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