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5BK

Summary
Name:1H,1'H-4,4'-biindole-2-carboxylic acid
Formula:C17 H12 N2 O2
Formal charge:0
Formula weight:276.289 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011H,1'H-4,4'-biindole-2-carboxylic acid
OpenEye OEToolkits1.9.24-(1H-indol-4-yl)-1H-indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O
InChIInChI1.03InChI=1S/C17H12N2O2/c20-17(21)16-9-13-11(4-2-6-15(13)19-16)10-3-1-5-14-12(10)7-8-18-14/h1-9,18-19H,(H,20,21)
InChIKeyInChI1.03PXFRZQUQSWYJFD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1
SMILESCACTVS3.385OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O
SMILESOpenEye OEToolkits1.9.2c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O

224931

PDB entries from 2024-09-11

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