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- ChemComp-7K8: [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7K8
NameName: [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C9H16N3O8P / Number of atoms: 37 / Formula weight: 325.212 / Formal charge: 0
Others

5m4z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7K8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M4Z
History
Create componentNov 3, 2016
Modify atom idDec 13, 2016
Modify atom idDec 15, 2016
Initial releaseDec 20, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385ON=C1CCN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1
OpenEye OEToolkits 2.0.6C1CN(C(=O)NC1=NO)C2CC(C(O2)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O\N=C\1CCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N\1
OpenEye OEToolkits 2.0.6C\1CN(C(=O)N/C1=N/O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H16N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h5-6,8,13,15H,1-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03BXCKTJBMNGLVHU-SHYZEUOFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5m4z:
Crystal structure of the complex of T.spiralis thymidylate synthase with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate, crystallized in the presence of N(5,10)-methylenetetrahydrofolate

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