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- ChemComp-CF5: COFORMYCIN 5'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CF5
NameName: coformycin 5'-phosphate

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Chemical information

Composition
Formula: C11H17N4O8P / Number of atoms: 41 / Formula weight: 364.248 / Formal charge: 0
Others

2a3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CF5 / Model coordinates PDB-ID: 2A3L
History
Create componentJun 29, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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=P(O)(O)OCC3OC(n2cnc1c2N=CNCC1O)C(O)C3O
CACTVS 3.341O[CH]1CNC=Nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNCC2O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1CNC=Nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC[C@H]2O

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InChI

InChI 1.03InChI=1S/C11H17N4O8P/c16-5-1-12-3-13-10-7(5)14-4-15(10)11-9(18)8(17)6(23-11)2-22-24(19,20)21/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)(H2,19,20,21)/t5-,6-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03LWLMFZVGOXTQAI-LODYRLCVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(8R)-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[5,4-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2a3l:
X-Ray Structure of Adenosine 5'-Monophosphate Deaminase from Arabidopsis Thaliana in Complex with Coformycin 5'-Phosphate

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