BioLiP

PDB

BioLiP

PDB CCD ID:

3X2

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N3 O2 S

InChI:

InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+

InChIKey:

DDEIFUOYHWEWSS-DJKKODMXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl
ACDLabs 12.01	O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=O)O

Name:

2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid

ChEMBL:

CHEMBL3896992

ZINC:

ZINC000098208472

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).