BioLiP

PDB

BioLiP

PDB CCD ID:

UWT

Number of entries in BioLiP:

Chemical formula:

C9 H20 O4

InChI:

InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-/m0/s1

InChIKey:

LCZVSXRMYJUNFX-YIZRAAEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)CO[CH](C)CO[CH](C)CO
OpenEye OEToolkits 2.0.7	CC(CO)OCC(C)OCC(C)O
CACTVS 3.385	C[C@H](O)CO[C@@H](C)CO[C@H](C)CO
OpenEye OEToolkits 2.0.7	C[C@H](CO)OC[C@H](C)OC[C@H](C)O

Name:

(2R)-2-[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]propan-1-ol;
(2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol

ZINC:

ZINC000080360618

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).