BioLiP

PDB

BioLiP

PDB CCD ID:

3HD

Number of entries in BioLiP:

Chemical formula:

C7 H14 O5

InChI:

InChI=1S/C7H14O5/c1-11-7-4(9)3-12-5(2-8)6(7)10/h4-10H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1

InChIKey:

GWYGLRYBQUSWAT-DBRKOABJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC1C(COC(C1O)CO)O
OpenEye OEToolkits 1.5.0	CO[C@@H]1[C@@H](CO[C@@H]([C@H]1O)CO)O
CACTVS 3.341	CO[CH]1[CH](O)CO[CH](CO)[CH]1O
ACDLabs 10.04	O(C)C1C(O)C(OCC1O)CO
CACTVS 3.341	CO[C@@H]1[C@H](O)CO[C@H](CO)[C@H]1O

Name:

1,5-anhydro-3-O-methyl-D-mannitol;
3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL

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).