BioLiP

PDB

BioLiP

PDB CCD ID:

XJD

Number of entries in BioLiP:

Chemical formula:

C25 H50 N O8 P

InChI:

InChI=1S/C25H50NO8P/c1-3-5-7-9-10-11-12-13-14-16-18-25(28)34-23(22-33-35(29,30)32-20-19-26)21-31-24(27)17-15-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/m1/s1

InChIKey:

DZBORIDLQAEVCV-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
ACDLabs 12.01	C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCC)=O)(=O)O)CN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN

Name:

(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate

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).