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- ChemComp-NOH: 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: NOH
NameName: 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C9H14N3O8P / Number of atoms: 35 / Formula weight: 323.197 / Formal charge: 0
Others

4ein

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NOH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EIN
History
Create componentApr 13, 2012
Initial releaseApr 10, 2013
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 12.01O=P(O)(O)OCC2OC(N1C(=O)N=C(NO)C=C1)CC2O
CACTVS 3.370ONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=NC2=O)NO)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370ONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NO)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03YKOWBJJOJNGCAD-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6[(2R,3S,5R)-3-oxidanyl-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-4ein:
Crystal structure of mouse thymidylate synthase in binary complex with a substrate analogue and strong inhibitor, N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate

PDB-4ez8:
Crystal structure of mouse thymidylate sythase in ternary complex with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate and the cofactor product, dihydrofolate

PDB-4psg:
Crystal Structure of C.elegans Thymidylate Synthase in complex with an inhibitor N(4)OHdCMP

PDB-6f6z:
Mouse Thymidylate Synthase Cocrystallized with N(4)OHdCMP and Soaked in Methylenetetrahydrofolate

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