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- ChemComp-659: N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)puri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 659
NameName: N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

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Chemical information

Composition
Formula: C26H24F2N6O5 / Number of atoms: 63 / Formula weight: 538.503 / Formal charge: 0
Others

3nwb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 659 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NWB
History
Create componentJul 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 12.01Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5F
CACTVS 3.370CNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](F)[CH]3O
OpenEye OEToolkits 1.7.0CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)F)O

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SMILES CANONICAL

CACTVS 3.370CNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@H](F)[C@H]3O
OpenEye OEToolkits 1.7.0CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)F)O

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InChI

InChI 1.03InChI=1S/C26H24F2N6O5/c1-29-23-20-24(32-11-31-23)34(12-33-20)26-22(37)19(28)18(39-26)3-2-8-30-25(38)16-9-14(10-17(35)21(16)36)13-4-6-15(27)7-5-13/h2-7,9-12,18-19,22,26,35-37H,8H2,1H3,(H,30,38)(H,29,31,32)/b3-2+/t18-,19+,22-,26-/m1/s1

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InChIKey

InChI 1.03ZHVVVGDBOITDFN-UJYAWEMASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine
OpenEye OEToolkits 1.7.0N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

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PDB entries

Showing all 1 items

PDB-3nwb:
Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group

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