ChemComp-OTG: 2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-alpha-D-glucopyranose

Basic information

• Entry: Database: PDB chemical components / ID: OTG
• Name: Name: 2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-alpha-D-glucopyranose; Synonyms: ORTHO-TOLUOYLGLUCOSAMINE; N-[(2-methylphenyl)carbonyl]-alpha-D-glucosamine

Chemical information

Composition

Formula: C₁₄H₁₉NO₆ / Number of atoms: 40 / Formula weight: 297.304 / Formal charge: 0

Others

2yhx

PA1

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: OTG / Model coordinates PDB-ID: 2YHX / Parent comp.: PA1

History

Create component	Jul 8, 1999
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 internal type	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

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Details

SMILES

• ACDLabs 10.04: O=C(NC1C(O)C(O)C(OC1O)CO)c2ccccc2C
• CACTVS 3.341: Cc1ccccc1C(=O)N[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O
• OpenEye OEToolkits 1.5.0: Cc1ccccc1C(=O)NC2C(C(C(OC2O)CO)O)O

SMILES CANONICAL

• CACTVS 3.341: Cc1ccccc1C(=O)N[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O
• OpenEye OEToolkits 1.5.0: Cc1ccccc1C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O

InChI

• InChI 1.03: InChI=1S/C14H19NO6/c1-7-4-2-3-5-8(7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19)/t9-,10-,11-,12-,14+/m1/s1

InChIKey

• InChI 1.03: ZWRASUMSHKKCJN-SKENRDBWSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-alpha-D-glucopyranose
• OpenEye OEToolkits 1.5.0: 2-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

PDB entries

Showing all 1 items

PDB-2yhx:
SEQUENCING A PROTEIN BY X-RAY CRYSTALLOGRAPHY. II. REFINEMENT OF YEAST HEXOKINASE B CO-ORDINATES AND SEQUENCE AT 2.1 ANGSTROMS RESOLUTION