BioLiP

PDB

BioLiP

PDB CCD ID:

LSC

Number of entries in BioLiP:

Chemical formula:

C26 H53 N O7 P

InChI:

InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1

InChIKey:

YAMUFBLWGFFICM-ZOGNMOHXSA-O

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.7.2	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.7.2	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O
ACDLabs 12.01	O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.370	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C

Name:

(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide

ZINC:

ZINC000062234213

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).