BioLiP

PDB

BioLiP

PDB CCD ID:

1FJ

Number of entries in BioLiP:

Chemical formula:

C17 H13 N3 O2 S3

InChI:

InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21)

InChIKey:

OGJLQYYUYMBXNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
OpenEye OEToolkits 2.0.7	Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2

Name:

~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide

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).