BioLiP

PDB

BioLiP

PDB CCD ID:

43Y

Number of entries in BioLiP:

Chemical formula:

C14 H29 N O8 P

InChI:

InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1

InChIKey:

LMBVWVMURYPSQM-GFCCVEGCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
OpenEye OEToolkits 1.7.6	CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
CACTVS 3.385	CCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
CACTVS 3.385	CCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
ACDLabs 12.01	O=C(OCC(OC(=O)CC)COP(=O)(OCC[N+](C)(C)C)O)CC

Name:

[(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate;
1,2-dipropionyl-sn-glycero-3-phosphocholine

ZINC:

ZINC000013508374

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).