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- ChemComp-LDC: 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: LDC
NameName: 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one
Synonyms: L-2'-DEOXYCYTIDINE

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Chemical information

Composition
Formula: C9H13N3O4 / Number of atoms: 29 / Formula weight: 227.217 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LDC
History
Create componentOct 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)CO
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)CO)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO)O2
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)O

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InChI

InChI 1.03InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1

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InChIKey

InChI 1.03CKTSBUTUHBMZGZ-CHKWXVPMSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.04-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

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PDB entries

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PDB-2no7:
C4S dCK variant of dCK in complex with L-dC+ADP

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