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- ChemComp-P0C: 6-methyl-3-(beta-D-ribofuranosyl)-3,7-dihydro-2H-pyrrolo[2,3-d]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: P0C
NameName: 6-methyl-3-(beta-D-ribofuranosyl)-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one
Synonyms: 6-Methyl-3-(beta-D-2-ribofuranosyl)pyrrolo[2,3-d] pyrimidin-2-one

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Chemical information

Composition
Formula: C12H15N3O5 / Number of atoms: 35 / Formula weight: 281.265 / Formal charge: 0
Others

4pd8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P0C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PD8
History
Create componentMay 16, 2014
Other modificationJun 4, 2014
Initial releaseAug 13, 2014
Modify descriptorSep 5, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1N=C3C(=CN1C2OC(C(O)C2O)CO)C=C(N3)C
CACTVS 3.385CC1=CC2=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N=C2N1
OpenEye OEToolkits 1.9.2CC1=CC2=CN(C(=O)N=C2N1)C3C(C(C(O3)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N=C2N1
OpenEye OEToolkits 1.9.2CC1=CC2=CN(C(=O)N=C2N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

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InChI

InChI 1.03InChI=1S/C12H15N3O5/c1-5-2-6-3-15(12(19)14-10(6)13-5)11-9(18)8(17)7(4-16)20-11/h2-3,7-9,11,16-18H,4H2,1H3,(H,13,14,19)/t7-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03GCNYJWODKQPZDE-TURQNECASA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-3-(beta-D-ribofuranosyl)-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one
OpenEye OEToolkits 1.9.23-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-4pd8:
Structure of vcCNT-7C8C bound to pyrrolo-cytidine

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