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- ChemComp-619: N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 619
NameName: N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

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Chemical information

Composition
Formula: C27H27FN6O6 / Number of atoms: 67 / Formula weight: 550.538 / Formal charge: 0
Others

3hvi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 619 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HVI
History
Create componentJun 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCC)C(O)C5O
CACTVS 3.341CCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O

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SMILES CANONICAL

CACTVS 3.341CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)\C=C\CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O

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InChI

InChI 1.03InChI=1S/C27H27FN6O6/c1-2-29-24-20-25(32-12-31-24)34(13-33-20)27-23(38)22(37)19(40-27)4-3-9-30-26(39)17-10-15(11-18(35)21(17)36)14-5-7-16(28)8-6-14/h3-8,10-13,19,22-23,27,35-38H,2,9H2,1H3,(H,30,39)(H,29,31,32)/b4-3+/t19-,22-,23-,27-/m1/s1

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InChIKey

InChI 1.03NOCNCHHJBSJZFZ-CJLJSIFTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-ethyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
OpenEye OEToolkits 1.5.0N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

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PDB entries

Showing all 3 items

PDB-3hvi:
Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor

PDB-5lqa:
rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor

PDB-5lqu:
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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