SEQ2FUN

BioLiP

PDB CCD ID: WZ0
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl O5 P S
InChI: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl
CACTVS 3.385CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
ACDLabs 12.01CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C
Name:coumaphos;
O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
ChEMBL: CHEMBL251680
DrugBank: DB11390
ZINC: ZINC000000608284
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).