SEQ2FUN

BioLiP

PDB CCD ID: 1OE
Number of entries in BioLiP: 1
Chemical formula: C20 H14 Cl N3 O3 S
InChI: InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
InChIKey: ILNRQFBVVQUOLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl
Name:2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
ChEMBL: CHEMBL249973
DrugBank: DB04867
ZINC: ZINC000000537914
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).