BioLiP

PDB

BioLiP

PDB CCD ID:

A1EF5

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl2 N3 O2 S

InChI:

InChI=1S/C16H13Cl2N3O2S/c1-7-13(8(2)21-20-7)9-5-10(17)14(11(18)6-9)19-12-3-4-24-15(12)16(22)23/h3-6,19H,1-2H3,(H,20,21)(H,22,23)

InChIKey:

LPPYVZNSYHOKKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c(Cl)c2
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccsc3C(=O)O)Cl

Name:

3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid

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).