BioLiP

PDB

BioLiP

PDB CCD ID:

219

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C=O)O[P@@](=O)(O)OCC2CCCCC2
CACTVS 3.385	O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O

Name:

cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate;
PAS219

ChEMBL:

CHEMBL24811

DrugBank:

DB03114

ZINC:

ZINC000012503069

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).