BioLiP

PDB

BioLiP

PDB CCD ID:

65I

Number of entries in BioLiP:

Chemical formula:

C22 H44 N O8 P

InChI:

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

InChIKey:

WTEUZJKVOKXZKR-HXUWFJFHSA-N

SMILES:

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

Name:

(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate

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).