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- ChemComp-0KX: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0KX
NameName: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine

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Chemical information

Composition
Formula: C9H17N4O12P3 / Number of atoms: 45 / Formula weight: 466.172 / Formal charge: 0
Others

4dl2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0KX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DL2
History
Create componentFeb 6, 2012
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03STYMTWKSQLVXJN-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
OpenEye OEToolkits 1.7.6[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-N-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid

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