BioLiP

PDB

BioLiP

PDB CCD ID:

33R

Number of entries in BioLiP:

Chemical formula:

C18 H12 Cl2 N4 O4 S

InChI:

InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+

InChIKey:

KFRKRECSIYXARE-HYARGMPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O)N(=O)=O
CACTVS 3.385	OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3
CACTVS 3.385	OC(=O)C(/Cc1ccccc1[N](=O)=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01	O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)\C(=O)O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(=O)O)N(=O)=O

Name:

(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

ChEMBL:

CHEMBL3310197

ZINC:

ZINC000015219115

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).