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SummaryGeometryRelated PDB entries

A1BY3

Summary
Name:(2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile
Formula:C26 H14 F3 N3 O2
Formal charge:0
Formula weight:457.403 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile
OpenEye OEToolkits3.1.0.02-[3-isoquinolin-4-yl-2-oxidanyl-4-oxidanylidene-6-(trifluoromethyl)-1~{H}-quinolin-8-yl]benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1cc(c2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21)c1ccccc1C#N
InChIInChI1.06InChI=1S/C26H14F3N3O2/c27-26(28,29)16-9-19(17-7-3-1-5-14(17)11-30)23-20(10-16)24(33)22(25(34)32-23)21-13-31-12-15-6-2-4-8-18(15)21/h1-10,12-13H,(H2,32,33,34)
InChIKeyInChI1.06OVIKUGQRZXVXHK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC1=C(C(=O)c2cc(cc(c2N1)c3ccccc3C#N)C(F)(F)F)c4cncc5ccccc45
SMILESCACTVS3.385OC1=C(C(=O)c2cc(cc(c2N1)c3ccccc3C#N)C(F)(F)F)c4cncc5ccccc45
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccccc5C#N)O
SMILESOpenEye OEToolkits3.1.0.0c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccccc5C#N)O

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PDB entries from 2026-04-01

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