BioLiP

PDB

BioLiP

PDB CCD ID:

9JB

Number of entries in BioLiP:

Chemical formula:

C14 H30 O7

InChI:

InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1

InChIKey:

KKXXPTIHUVGGLQ-UPJWGTAASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](COCC(CO)(COC[C@@H](C)O)COC[C@H](C)O)O
OpenEye OEToolkits 2.0.6	CC(COCC(CO)(COCC(C)O)COCC(C)O)O
CACTVS 3.385	C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O
CACTVS 3.385	C[C@@H](O)COC[C@](CO)(COC[C@@H](C)O)COC[C@H](C)O

Name:

3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol

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).