BioLiP

PDB

BioLiP

PDB CCD ID:

SHB

Number of entries in BioLiP:

Chemical formula:

C7 H12 O7

InChI:

InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6+/m0/s1

InChIKey:

DICCNWCUKCYGNF-SXUWKVJYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	COC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
ACDLabs 10.04	O=C(OC)C1OC(O)C(O)C(O)C1O
OpenEye OEToolkits 1.5.0	COC(=O)C1C(C(C(C(O1)O)O)O)O
CACTVS 3.341	COC(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O

Name:

methyl beta-D-galactopyranuronate

ChEMBL:

CHEMBL490226

ZINC:

ZINC000004336491

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).