BioLiP

PDB

BioLiP

PDB CCD ID:

5BM

Number of entries in BioLiP:

Chemical formula:

C18 H16 N6 S2

InChI:

InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+

InChIKey:

DVEXZJFMOKTQEZ-JYFOCSDGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N)C#N)N
CACTVS 3.341	NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc2ccccc2N
ACDLabs 10.04	N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N
CACTVS 3.341	N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N

Name:

(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile

ChEMBL:

CHEMBL34704

DrugBank:

DB17060

ZINC:

ZINC000100007148

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).