BioLiP

PDB

BioLiP

PDB CCD ID:

PD7

Number of entries in BioLiP:

Chemical formula:

C17 H33 O8 P

InChI:

InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1

InChIKey:

JAXUAGQDLYDLQB-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)O
OpenEye OEToolkits 1.5.0	CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
CACTVS 3.341	CCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCC
CACTVS 3.341	CCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCC
OpenEye OEToolkits 1.5.0	CCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC

Name:

(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate

ChEMBL:

CHEMBL482505

DrugBank:

DB08376

ZINC:

ZINC000013544791

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).