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55C

Summary
Name:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
Synonyms:BIBR 1532
Formula:C21 H17 N O3
Formal charge:0
Formula weight:331.365 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
OpenEye OEToolkits1.9.22-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c31ccccc1cc(\C(=C\C(Nc2ccccc2C(O)=O)=O)C)cc3
InChIInChI1.03InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
InChIKeyInChI1.03PGFQXGLPJUCTOI-WYMLVPIESA-N
SMILES_CANONICALCACTVS3.385C\C(=C/C(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
SMILESCACTVS3.385CC(=CC(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
SMILES_CANONICALOpenEye OEToolkits1.9.2C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccccc3c2
SMILESOpenEye OEToolkits1.9.2CC(=CC(=O)Nc1ccccc1C(=O)O)c2ccc3ccccc3c2

223532

PDB entries from 2024-08-07

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