BioLiP

PDB

BioLiP

PDB CCD ID:

LMK

Number of entries in BioLiP:

Chemical formula:

C46 H94 N O7

InChI:

InChI=1S/C46H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-45,48-49H,6-41H2,1-5H3/p+1/t42-,43+,44+,45-/m0/s1

InChIKey:

BUXLRCGOLVGJEI-LHQLQFMZSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCCCCC[CH](O)OC[CH](COCC[CH](C(O)=O)[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCCC(O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCC)O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(=O)O)[N+](C)(C)C)O[C@@H](CCCCCCCCCCCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(O)=O)[N+](C)(C)C)O[C@H](O)CCCCCCCCCCCCCCCCC

Name:

trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium

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).