SEQ2FUN

BioLiP

PDB CCD ID: V6V
Number of entries in BioLiP: 7
Chemical formula: C10 H8 Br N O2
InChI: InChI=1S/C10H8BrNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKey: YUMRTSLYUVLHQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2[nH]c1C(=O)O)Br
ACDLabs 12.01Cc2c1c(ccc(c1)Br)nc2C(O)=O
CACTVS 3.385Cc1c([nH]c2ccc(Br)cc12)C(O)=O
Name:5-bromo-3-methyl-1H-indole-2-carboxylic acid
ZINC: ZINC000000521431
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).