ChemComp-GCW: 4-O-methyl-beta-D-glucopyranuronic acid

Basic information

• Entry: Database: PDB chemical components / ID: GCW
• Name: Name: 4-O-methyl-beta-D-glucopyranuronic acid; Synonyms: 4-O-METHYL-BETA-D-GLUCURONIC ACID; 4-O-methyl-D-glucuronic acid; 4-O-methyl-glucuronic acid

Chemical information

Composition

Formula: C₇H₁₂O₇ / Number of atoms: 26 / Formula weight: 208.166 / Formal charge: 0

Others

1l8n

BDP

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: GCW / Model coordinates PDB-ID: 1L8N / Parent comp.: BDP

History

Create component	Mar 22, 2002
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(O)C1OC(O)C(O)C(O)C1OC
• CACTVS 3.341: CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O
• OpenEye OEToolkits 1.5.0: COC1C(C(C(OC1C(=O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O
• OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1

InChIKey

• InChI 1.03: WGLLPAPKWFDHHV-RLZVPWTLSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 4-O-methyl-beta-D-glucopyranuronic acid
• OpenEye OEToolkits 1.5.0: (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxy-oxane-2-carboxylic acid

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: b-D-GlcpA4OMe

PDB entries

Showing all 1 items

PDB-1l8n:
The 1.5A crystal structure of alpha-D-glucuronidase from Bacillus stearothermophilus T-1, complexed with 4-O-methyl-glucuronic acid and xylotriose