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- ChemComp-MZP: 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: MZP
NameName: 4-carbamoyl-1-beta-D-ribofuranosyl-imidazolium-5-olate-5'-phosphate

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Chemical information

Composition
Formula: C9H12N3O9P / Number of atoms: 34 / Formula weight: 337.18 / Formal charge: -2
Others

1pvn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZP / Model coordinates PDB-ID: 1PVN
History
Create componentOct 29, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04[O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c1[O-])C(O)C2O
CACTVS 3.341NC(=O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]2O)c1[O-]
OpenEye OEToolkits 1.5.0c1[nH+]c(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]
OpenEye OEToolkits 1.5.0c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N

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InChI

InChI 1.03InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03KTKAFSMJDTUUAN-UUOKFMHZSA-L

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SYSTEMATIC NAME

ACDLabs 10.044-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(4-aminocarbonyl-5-oxido-imidazol-3-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate

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PDB entries

Showing all 1 items

PDB-1pvn:
The crystal structure of the complex between IMP dehydrogenase catalytic domain and a transition state analogue MZP

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