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- ChemComp-AFX: (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxyme... -

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Basic information

EntryDatabase: PDB chemical components / ID: AFX
NameName: (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one

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Chemical information

Composition
Formula: C11H10FN5O3 / Number of atoms: 30 / Formula weight: 279.227 / Formal charge: 0
Others

3nj4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NJ4
History
Create componentJun 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01FC1=C(C(=O)C(O)C1n2c3ncnc(c3nc2)N)CO
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3[CH](O)C(=O)C(=C3F)CO
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(=O)C(=C3F)CO)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3[C@H](O)C(=O)C(=C3F)CO
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)C(=C3F)CO)O)N

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InChI

InChI 1.03InChI=1S/C11H10FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7,9,18,20H,1H2,(H2,13,14,15)/t7-,9+/m1/s1

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InChIKey

InChI 1.03DMGPQGOOCCLGOU-APPZFPTMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
OpenEye OEToolkits 1.7.0(4S,5S)-4-(6-aminopurin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one

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PDB entries

Showing all 1 items

PDB-3nj4:
Fluoro-neplanocin A in Human S-Adenosylhomocysteine Hydrolase

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