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BioLiP

PDB CCD ID: 219
Number of entries in BioLiP: 1
Chemical formula: C14 H19 O5 P
InChI: InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
InChIKey: YBEVTZVQKMYQPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=O)O[P@@](=O)(O)OCC2CCCCC2
CACTVS 3.385O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O
Name:cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate;
PAS219
ChEMBL: CHEMBL24811
DrugBank: DB03114
ZINC: ZINC000012503069
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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