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3IB

Summary
Name:3-INDOLEBUTYRIC ACID
Formula:C12 H13 N O2
Formal charge:0
Formula weight:203.237 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-(1H-indol-3-yl)butanoic acid
OpenEye OEToolkits1.5.04-(1H-indol-3-yl)butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CCCc2c1ccccc1nc2
SMILES_CANONICALCACTVS3.341OC(=O)CCCc1c[nH]c2ccccc12
SMILESCACTVS3.341OC(=O)CCCc1c[nH]c2ccccc12
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
InChIInChI1.03InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChIKeyInChI1.03JTEDVYBZBROSJT-UHFFFAOYSA-N

217157

PDB entries from 2024-03-13

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