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- ChemComp-705: N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 705
NameName: N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

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Chemical information

Composition
Formula: C28H29FN6O6 / Number of atoms: 70 / Formula weight: 564.565 / Formal charge: 0
Others

3hvj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 705 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HVJ
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)NCCC)C(O)C5O
CACTVS 3.341CCCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0CCCNc1c2c(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 3.341CCCNc1ncnc2n(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 1.5.0CCCNc1c2c(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/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1

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InChIKey

InChI 1.03ZTSZMLSDNBUFMA-WIRSHZJASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-propyl-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)-3,4-dihydroxy-5-(6-propylaminopurin-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-3hvj:
Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor

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