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SummaryGeometryPCM/PTMRelated PDB entries

A1AID

Summary
Name:(1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
Formula:C35 H26 F3 N5 O2
Formal charge:0
Formula weight:605.608 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
OpenEye OEToolkits2.0.71-[4-(4-prop-2-enoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-benzo[h][1,6]naphthyridin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C=C)N1CCN(CC1)c1ccc(cc1C(F)(F)F)N1c2c3cc(ccc3ncc2C=CC1=O)c1cc2ccccc2nc1
InChIInChI1.06InChI=1S/C35H26F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h2-12,17-21H,1,13-16H2
InChIKeyInChI1.06WEDHWEKOKKUGCJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6
SMILESCACTVS3.385FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7C=CC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3c4c5cc(ccc5ncc4C=CC3=O)c6cc7ccccc7nc6
SMILESOpenEye OEToolkits2.0.7C=CC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3c4c5cc(ccc5ncc4C=CC3=O)c6cc7ccccc7nc6

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PDB entries from 2026-06-03

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