SEQ2FUN

BioLiP

PDB CCD ID: POT
Number of entries in BioLiP: 1
Chemical formula: C11 H16 Cl O3 P
InChI: InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1
InChIKey: YEIXDWIEYXZUBR-MGPLVRAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(COc1ccccc1)OP(=O)(C)Cl
OpenEye OEToolkits 1.5.0CC[C@@H](COc1ccccc1)O[P@](=O)(C)Cl
CACTVS 3.341CC[C@@H](COc1ccccc1)O[P@](C)(Cl)=O
CACTVS 3.341CC[CH](COc1ccccc1)O[P](C)(Cl)=O
ACDLabs 10.04ClP(=O)(OC(COc1ccccc1)CC)C
Name:(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE;
(RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE
DrugBank: DB08419
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).