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SummaryGeometryRelated PDB entries

A1EYJ

Summary
Name:ACT-451840
Synonyms:3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]-N-[[4-(4-ethanoylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
(S,E)-N-(4-(4-acetylpiperazin-1-yl)benzyl)3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1oxo-3-phenylpropan-2-yl)acrylamide
Formula:C47 H54 N6 O3
Formal charge:0
Formula weight:750.97 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-(4-~{tert}-butylphenyl)-~{N}-[(2~{S})-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]-~{N}-[[4-(4-ethanoylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/t44-/m0/s1
InChIKeyInChI1.06BQZUYCCCNXOADJ-SJARJILFSA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCN(CC1)c2ccc(CN([C@@H](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)\C=C/c6ccc(cc6)C(C)(C)C)cc2
SMILESCACTVS3.385CC(=O)N1CCN(CC1)c2ccc(CN([CH](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)CN([C@@H](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)CN(C(Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C

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PDB entries from 2026-06-17

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