SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C12 H15 N2 O3 P S

InChI:

InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

InChIKey:

JYQUHIFYBATCCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CCOP(=S)(OCC)Oc1cnc2ccccc2n1
CACTVS 3.385	CCO[P](=S)(OCC)Oc1cnc2ccccc2n1

Name:

quinalphos;
O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate

ChEMBL:

ZINC:

ZINC000000900717

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).