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SummaryGeometryRelated PDB entries

A1JA2

Summary
Name:1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-4-yl-piperazine
Formula:C32 H34 Cl2 N6
Formal charge:0
Formula weight:573.559 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-4-yl-piperazine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C32H34Cl2N6/c33-29-20-28(21-30(34)22-29)27-18-25(23-37-9-13-39(14-10-37)31-1-5-35-6-2-31)17-26(19-27)24-38-11-15-40(16-12-38)32-3-7-36-8-4-32/h1-8,17-22H,9-16,23-24H2
InChIKeyInChI1.06IFPHOKXTHCEYJO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(Cl)cc(c1)c2cc(CN3CCN(CC3)c4ccncc4)cc(CN5CCN(CC5)c6ccncc6)c2
SMILESCACTVS3.385Clc1cc(Cl)cc(c1)c2cc(CN3CCN(CC3)c4ccncc4)cc(CN5CCN(CC5)c6ccncc6)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cnccc1N2CCN(CC2)Cc3cc(cc(c3)c4cc(cc(c4)Cl)Cl)CN5CCN(CC5)c6ccncc6
SMILESOpenEye OEToolkits2.0.7c1cnccc1N2CCN(CC2)Cc3cc(cc(c3)c4cc(cc(c4)Cl)Cl)CN5CCN(CC5)c6ccncc6

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PDB entries from 2026-05-27

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