BioLiP

PDB

BioLiP

PDB CCD ID:

6O8

Number of entries in BioLiP:

Chemical formula:

C19 H39 N O8 P

InChI:

InChI=1S/C19H38NO8P/c1-6-8-10-12-19(22)28-17(15-25-18(21)11-9-7-2)16-27-29(23,24)26-14-13-20(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1

InChIKey:

IZTOQGOABQJQQN-KRWDZBQOSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
ACDLabs 12.01	CCCCC(OCC(OC(=O)CCCCC)COP(OCC[N+](C)(C)C)(O)=O)=O
OpenEye OEToolkits 2.0.4	CCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C
CACTVS 3.385	CCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.4	CCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C

Name:

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

ZINC:

ZINC000584904728

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).