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SummaryGeometryRelated PDB entries

LZP

Summary
Name:4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}
Formula:C38 H34 N2 O8
Formal charge:0
Formula weight:646.685 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}
OpenEye OEToolkits1.5.01-[4-[2,4-dioxo-4-(3-phenylmethoxyphenyl)butanoyl]piperazin-1-yl]-4-(3-phenylmethoxyphenyl)butane-1,2,4-trione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(C(=O)CC(=O)c2cccc(OCc1ccccc1)c2)N5CCN(C(=O)C(=O)CC(=O)c4cccc(OCc3ccccc3)c4)CC5
SMILES_CANONICALCACTVS3.341O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5ccccc5)c4
SMILESCACTVS3.341O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5ccccc5)c4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)COc2cccc(c2)C(=O)CC(=O)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(c4)OCc5ccccc5
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)COc2cccc(c2)C(=O)CC(=O)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(c4)OCc5ccccc5
InChIInChI1.03InChI=1S/C38H34N2O8/c41-33(29-13-7-15-31(21-29)47-25-27-9-3-1-4-10-27)23-35(43)37(45)39-17-19-40(20-18-39)38(46)36(44)24-34(42)30-14-8-16-32(22-30)48-26-28-11-5-2-6-12-28/h1-16,21-22H,17-20,23-26H2
InChIKeyInChI1.03WITKJXOKUUWDOW-UHFFFAOYSA-N

224931

數據於2024-09-11公開中

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