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- ChemComp-FM1: 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: FM1
NameName: 2-hydroxymethyl-5-(7-methylamino-3H-pyrazolo[4,3-D]pyrimidin-3-yl)-tetrahydro-furan-3,4-diol
Synonyms: N7-METHYL-FORMYCIN A

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Chemical information

Composition
Formula: C11H15N5O4 / Number of atoms: 35 / Formula weight: 281.268 / Formal charge: 0
Others

1k9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FM1 / Model coordinates PDB-ID: 1K9S
History
Create componentNov 12, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04OC1C(OC(CO)C1O)c3nnc2c3ncnc2NC
CACTVS 3.341CNc1ncnc2c1[nH]nc2[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0CNc1c2c(c(n[nH]2)C3C(C(C(O3)CO)O)O)ncn1

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SMILES CANONICAL

CACTVS 3.341CNc1ncnc2c1[nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0CNc1c2c(c(n[nH]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)ncn1

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InChI

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

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InChIKey

InChI 1.03JRRNRCMIBCSOIH-LFAOKBQASA-N

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SYSTEMATIC NAME

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