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- ChemComp-FM2: 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYME... -

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Basic information

EntryDatabase: PDB chemical components / ID: FM2
NameName: 2-(7-amino-6-methyl-3H-pyrazolo[4,3-D]pyrimidin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
Synonyms: 6-METHYL-FORMYCIN A

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Chemical information

Composition
Formula: C11H16N5O4 / Number of atoms: 36 / Formula weight: 282.276 / Formal charge: 1
Others

1k9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FM2 / Model coordinates PDB-ID: 1K9S
History
Create componentNov 12, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04OC1C(OC(CO)C1O)c3nnc2c(N)[n+](cnc23)C
CACTVS 3.341C[n+]1cnc2c([nH]nc2[CH]3O[CH](CO)[CH](O)[CH]3O)c1N
OpenEye OEToolkits 1.5.0C[n+]1cnc2c(c1N)[nH]nc2C3C(C(C(O3)CO)O)O

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SMILES CANONICAL

CACTVS 3.341C[n+]1cnc2c([nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1N
OpenEye OEToolkits 1.5.0C[n+]1cnc2c(c1N)[nH]nc2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

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InChI

InChI 1.03InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1

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InChIKey

InChI 1.03UHYKIYIKTWEXSX-LFAOKBQASA-O

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-(7-amino-6-methyl-1H-pyrazolo[4,3-d]pyrimidin-6-ium-3-yl)-1,4-anhydro-D-ribitol
OpenEye OEToolkits 1.5.0(2S,3R,4S,5R)-2-(7-amino-6-methyl-1H-pyrazolo[4,5-d]pyrimidin-6-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-1k9s:
PURINE NUCLEOSIDE PHOSPHORYLASE FROM E. COLI IN COMPLEX WITH FORMYCIN A DERIVATIVE AND PHOSPHATE

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