SEQ2FUN

BioLiP

PDB CCD ID: RLI
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O3 S2
InChI: InChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)
InChIKey: JOAXMWDTALNZFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(cc3)C(O)=O)n2
OpenEye OEToolkits 1.7.6CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3ccc(cc3)C(=O)O)C
ACDLabs 12.01O=C(O)c3ccc(Nc1nc(cs1)c2sc(nc2C)NC(=O)CC)cc3
Name:4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
ChEMBL: CHEMBL1360596
ZINC: ZINC000002878858
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).