BioLiP

PDB

BioLiP

PDB CCD ID:

34K

Number of entries in BioLiP:

Chemical formula:

C18 H13 Br N4 O4 S

InChI:

InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+

InChIKey:

OHRDQFFRIALSLB-KGENOOAVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Br)cc3
ACDLabs 12.01	O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)\C(=O)O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)=O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)Br)C(=O)O)N(=O)=O
CACTVS 3.385	OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3

Name:

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

ChEMBL:

CHEMBL3310364

ZINC:

ZINC000098208392

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).