SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N2 O3 S

InChI:

InChI=1S/C16H11ClN2O3S/c17-10-3-1-9(2-4-10)13-8-23-16(19-13)18-11-5-6-12(15(21)22)14(20)7-11/h1-8,20H,(H,18,19)(H,21,22)

InChIKey:

NSPLXNBEHSXYHJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)Cl

Name:

4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid

ChEMBL:

ZINC:

ZINC000002859320

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).