SEQ2FUN

BioLiP

PDB CCD ID: EBP
Number of entries in BioLiP: 9
Chemical formula: C12 H19 O3 P
InChI: InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKey: QKGBKPZAXXBLJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(OCC)(OCC)Cc1ccc(cc1)C
CACTVS 3.341CCO[P](=O)(Cc1ccc(C)cc1)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(Cc1ccc(cc1)C)OCC
Name:DIETHYL 4-METHYLBENZYLPHOSPHONATE
DrugBank: DB02138
ZINC: ZINC000002046934
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).