BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWR

Number of entries in BioLiP:

Chemical formula:

C9 H16 O8

InChI:

InChI=1S/C9H16O8/c1-16-9(8(14)15)2-4(11)6(13)7(17-9)5(12)3-10/h4-7,10-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6-,7-,9+/m1/s1

InChIKey:

GDKRIKNQNVVRDO-BTPGUECKSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O
OpenEye OEToolkits 3.1.0.0	COC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O
CACTVS 3.385	CO[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)C(O)=O
CACTVS 3.385	CO[C]1(C[CH](O)[CH](O)[CH](O1)[CH](O)CO)C(O)=O
OpenEye OEToolkits 3.1.0.0	CO[C@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O

Name:

methyl 3-deoxy-beta-D-manno-oct-2-ulopyranosidonic acid

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).