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- ChemComp-LU1: 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: LU1
NameName: 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide

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Chemical information

Composition
Formula: C26H24FN5O5 / Number of atoms: 61 / Formula weight: 505.498 / Formal charge: 0
Others

3r6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R6T
History
Create componentApr 21, 2011
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 12.01Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
CACTVS 3.370Cc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.2Cc1c2c(ncn1)n(cn2)C3C(CC(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.2Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O

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InChI

InChI 1.03InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1

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InChIKey

InChI 1.03NFOSSDOJFGCEOO-DEAZYUCPSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
OpenEye OEToolkits 1.7.25-(4-fluorophenyl)-N-[(E)-3-[(2S,4R,5R)-5-(6-methylpurin-9-yl)-4-oxidanyl-oxolan-2-yl]prop-2-enyl]-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 1 items

PDB-3r6t:
Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide

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