ChemComp-C3B: 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one

Basic information

• Entry: Database: PDB chemical components / ID: C3B
• Name: Name: 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one; Synonyms: 1-D-glucopyranosyl-cytosine; 4-amino-1-beta-D-glucosylpyrimidin-2(1H)-one; 4-amino-1-D-glucosylpyrimidin-2(1H)-one

Chemical information

Composition

Formula: C₁₀H₁₅N₃O₆ / Number of atoms: 34 / Formula weight: 273.243 / Formal charge: 0

Others

3bd8

Type: D-saccharide / PDB classification: ATOMS / Three letter code: C3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BD8

History

Create component	Nov 16, 2007
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 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=C1N=C(N)C=CN1C2OC(C(O)C(O)C2O)CO
• CACTVS 3.341: NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
• OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)C2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.341: NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
• OpenEye OEToolkits 1.5.0: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9-/m1/s1

InChIKey

• InChI 1.03: YYUQXKHCNLFJNF-DDIGBBAMSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one
• OpenEye OEToolkits 1.5.0: 4-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-2-one

PDB entries

Showing all 1 items

PDB-3bd8:
Glucogen Phosphorylase complex with 1(-D-glucopyranosyl) cytosine