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SummaryGeometryRelated PDB entries

MMG

Summary
Name:4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Formula:C20 H14 N2 O2
Formal charge:0
Formula weight:314.337 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
OpenEye OEToolkits1.5.04-(5-phenyl-1H-pyrrolo[5,4-b]pyridin-3-yl)benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4
SMILES_CANONICALCACTVS3.341OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4
SMILESCACTVS3.341OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O
InChIInChI1.03InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)
InChIKeyInChI1.03KSFDVNIKNYXUIP-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

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