BioLiP

PDB

BioLiP

PDB CCD ID:

Z5D

Number of entries in BioLiP:

Chemical formula:

C24 H18 N4 O4 S

InChI:

InChI=1S/C24H18N4O4S/c29-23(30)20(14-19-8-4-5-9-22(19)28(31)32)26-27-24-25-21(15-33-24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,25,27)(H,29,30)/b26-20+

InChIKey:

JKEOZOHBIPDTTJ-LHLOQNFPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(Cc1ccccc1[N+]([O-])=O)=NNc2scc(n2)c3ccc(cc3)c4ccccc4
CACTVS 3.385	OC(=O)/C(Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)c3csc(n3)N/N=C(\Cc4ccccc4[N+](=O)[O-])/C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)c3csc(n3)NN=C(Cc4ccccc4[N+](=O)[O-])C(=O)O
ACDLabs 12.01	[O-][N+](=O)c1ccccc1C/C(=N\Nc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O

Name:

(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic 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).