BioLiP

PDB

BioLiP

PDB CCD ID:

K1B

Number of entries in BioLiP:

Chemical formula:

C12 H6 Br N5 O4 S

InChI:

InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+

InChIKey:

PPZONJBKAANLPU-XVNBXDOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O
CACTVS 3.385	Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C(\C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O
CACTVS 3.385	Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O

Name:

(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

ChEMBL:

CHEMBL4798710

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).