BioLiP

PDB

BioLiP

PDB CCD ID:

TVV

Number of entries in BioLiP:

Chemical formula:

C9 H14 O6

InChI:

InChI=1S/C9H14O6/c1-2-3-14-8-6(11)5(4-10)15-9(13)7(8)12/h1,5-13H,3-4H2/t5-,6+,7-,8+,9-/m1/s1

InChIKey:

IMIDRHABFPPKJX-QKCLAQEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](O)[CH](O)[CH](OCC#C)[CH]1O
OpenEye OEToolkits 2.0.7	C#CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O
ACDLabs 12.01	C1(O)C(O)C(C(C(O1)CO)O)OCC#C
CACTVS 3.385	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@H]1O
OpenEye OEToolkits 2.0.7	C#CCOC1C(C(OC(C1O)O)CO)O

Name:

3-O-prop-2-yn-1-yl-beta-D-galactopyranose

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).