BioLiP

PDB

BioLiP

PDB CCD ID:

EGY

Number of entries in BioLiP:

Chemical formula:

C33 H67 N O8 P

InChI:

InChI=1S/C33H66NO8P/c1-6-8-10-12-14-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-15-13-11-9-7-2/h31H,6-30H2,1-5H3/p+1/t31-/m1/s1

InChIKey:

GGHWXDCJHDYMKO-WJOKGBTCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
CACTVS 3.385	CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
CACTVS 3.385	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
ACDLabs 12.01	OP(=O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

Name:

(4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium

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).