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BioLiP

PDB CCD ID: WYS
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N O5 P S
InChI: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
CACTVS 3.385CCO[P](=S)(OCC)Oc1ccc(cc1)[N](=O)=O
ACDLabs 12.01S=P(Oc1ccc(cc1)N(=O)=O)(OCC)OCC
Name:parathion;
O,O-diethyl O-(4-nitrophenyl) phosphorothioate
ChEMBL: CHEMBL261919
ZINC: ZINC000000896311
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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