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- ChemComp-8LK: Pyrrolo-dC -

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Basic information

EntryDatabase: PDB chemical components / ID: 8LK
NameName: Pyrrolo-dC
Synonyms: 3-[(2R,4S,5R)-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one; 6-Methyl-3-(beta-D-2-deoxyribofuranosyl)pyrrolo[2,3-d]pyrimidin-2-one; N-Pyrrolo-2'-deoxycytidine

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Chemical information

Composition
Formula: C12H15N3O4 / Number of atoms: 34 / Formula weight: 265.265 / Formal charge: 0
Others

6ybh

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8LK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YBH
History
Create componentOct 28, 2021
Modify chargeNov 3, 2021
Initial releaseNov 17, 2021
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1=CC2=CN([CH]3C[CH](O)[CH](CO)O3)C(=O)N=C2N1
OpenEye OEToolkits 2.0.7CC1=CC2=CN(C(=O)N=C2N1)C3CC(C(O3)CO)O

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SMILES CANONICAL

CACTVS 3.385CC1=CC2=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2N1
OpenEye OEToolkits 2.0.7CC1=CC2=CN(C(=O)N=C2N1)[C@H]3C[C@@H]([C@H](O3)CO)O

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InChI

InChI 1.06InChI=1S/C12H15N3O4/c1-6-2-7-4-15(12(18)14-11(7)13-6)10-3-8(17)9(5-16)19-10/h2,4,8-10,16-17H,3,5H2,1H3,(H,13,14,18)/t8-,9+,10+/m0/s1

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InChIKey

InChI 1.06NMRPZKUERWKZCL-IVZWLZJFSA-N

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PDB entries

Showing all 1 items

PDB-6ybh:
Deoxyribonucleoside Kinase

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