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- ChemComp-7JO: N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JO
NameName: N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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Chemical information

Composition
Formula: C25H25FN6O6 / Number of atoms: 63 / Formula weight: 524.501 / Formal charge: 0
Others

5p9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9X
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
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

CACTVS 3.385C[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6CC(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6C[C@H](C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C25H25FN6O6/c1-11(31-24(37)15-7-13(8-16(33)19(15)34)12-2-4-14(26)5-3-12)6-17-20(35)21(36)25(38-17)32-10-30-18-22(27)28-9-29-23(18)32/h2-5,7-11,17,20-21,25,33-36H,6H2,1H3,(H,31,37)(H2,27,28,29)/t11-,17-,20-,21-,25-/m1/s1

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InChIKey

InChI 1.03PQAIDYIFCYLFAS-RGJCZRFTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(2~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 1 items

PDB-5p9x:
humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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