BioLiP

PDB

BioLiP

PDB CCD ID:

XP5

Number of entries in BioLiP:

Chemical formula:

C22 H45 N O8 P

InChI:

InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1

InChIKey:

RBFSPQDASPEAID-HXUWFJFHSA-O

SMILES:

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

Name:

(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide

ZINC:

ZINC000013544783

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).