SEQ2FUN

BioLiP

PDB CCD ID: 72P
Number of entries in BioLiP: 1
Chemical formula: C22 H16 Cl N O2 S
InChI: InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
InChIKey: QESQUQBNRUZICQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(c2ccc(cc2n1c3ccccc3)Cl)Sc4cccc(c4)C(=O)O
CACTVS 3.385Cc1n(c2ccccc2)c3cc(Cl)ccc3c1Sc4cccc(c4)C(O)=O
Name:3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid
ChEMBL: CHEMBL4073215
ZINC: ZINC000114358338
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).