BioLiP

PDB

BioLiP

PDB CCD ID:

XKP

Number of entries in BioLiP:

Chemical formula:

C23 H46 N O8 P

InChI:

InChI=1S/C23H46NO8P/c1-3-5-7-9-10-12-14-16-23(26)32-21(20-31-33(27,28)30-18-17-24)19-29-22(25)15-13-11-8-6-4-2/h21H,3-20,24H2,1-2H3,(H,27,28)/t21-/m1/s1

InChIKey:

VYUSSAVVRCGYLY-OAQYLSRUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN

Name:

(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate

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).