BioLiP

PDB

BioLiP

PDB CCD ID:

HZL

Number of entries in BioLiP:

Chemical formula:

C61 H104 N O8 P

InChI:

InChI=1S/C61H104NO8P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(63)67-52-57(70-60(64)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)53-69-71(65,66)68-51-50-62-49-47-55(4)41-38-40-54(3)45-46-58-56(5)42-39-48-61(58,6)7/h22-25,38,40-41,45-47,49,57H,8-21,26-37,39,42-44,48,50-53H2,1-7H3,(H,65,66)/b24-22-,25-23-,41-38+,46-45+,54-40+,55-47+,62-49+/t57-/m0/s1

InChIKey:

DCJYQTYECYRVQM-JOQDOZEYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.385	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC/N=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C)OC(=O)CCCCCCCC=CCCCCCCCC

Name:

[(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

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).