BioLiP

PDB

BioLiP

PDB CCD ID:

07C

Number of entries in BioLiP:

Chemical formula:

C12 H8 N4 O2 S

InChI:

InChI=1S/C12H8N4O2S/c1-19-12-14-6-8-4-7-5-13-3-2-9(7)11(16(17)18)10(8)15-12/h2-6H,1H3

InChIKey:

FAEYQDREFVLABR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	CSc1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-]

Name:

2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline

ChEMBL:

CHEMBL5183366

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).