SEQ2FUN

BioLiP

PDB CCD ID: 2SX
Number of entries in BioLiP: 2
Chemical formula: C10 H8 Br N O2
InChI: InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1c[nH]c2ccc(Br)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c(c[nH]2)CC(=O)O
ACDLabs 12.01O=C(O)Cc2c1cc(Br)ccc1nc2
Name:(5-bromo-1H-indol-3-yl)acetic acid
ChEMBL: CHEMBL82440
ZINC: ZINC000000404314
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).