BioLiP

PDB

BioLiP

PDB CCD ID:

44G

Number of entries in BioLiP:

Chemical formula:

C18 H35 O10 P

InChI:

InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1

InChIKey:

CNAHGDCINXNHER-CVEARBPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2	CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2	CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC
ACDLabs 12.01	O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
CACTVS 3.385	CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC

Name:

(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

ZINC:

ZINC000033971124

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).