BioLiP

PDB

BioLiP

PDB CCD ID:

3PC

Number of entries in BioLiP:

Chemical formula:

C21 H42 N O7 P

InChI:

InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1

InChIKey:

BRTDPJPTKQNAET-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
ACDLabs 10.04	O=P([O-])(OCC[N+](C)(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC
OpenEye OEToolkits 1.7.5	CCCCCC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 1.7.5	CCCCCC(=O)OC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
CACTVS 3.385	CCCCCC(=O)OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC

Name:

(3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE

DrugBank:

DB03827

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).