SEQ2FUN

BioLiP

PDB CCD ID: 3IB
Number of entries in BioLiP: 6
Chemical formula: C12 H13 N O2
InChI: InChI=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)
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
ACDLabs 10.04O=C(O)CCCc2c1ccccc1nc2
Name:3-INDOLEBUTYRIC ACID
ChEMBL: CHEMBL582878
DrugBank: DB02740
ZINC: ZINC000000057378
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).