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- ChemComp-7JN: 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JN
NameName: 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide

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Chemical information

Composition
Formula: C27H27FN6O5 / Number of atoms: 66 / Formula weight: 534.539 / Formal charge: 0
Others

5p9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9W
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01n5(C1OC(CC1O)C4C(CNC(c3cc(c2ccc(F)cc2)cc(c3O)O)=O)C4)cnc6c5ncnc6NC
CACTVS 3.385CNc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)[CH]4C[CH]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6
OpenEye OEToolkits 1.7.6CNc1c2c(ncn1)n(cn2)C3C(CC(O3)C4CC4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O

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SMILES CANONICAL

CACTVS 3.385CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6
OpenEye OEToolkits 1.7.6CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O

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InChI

InChI 1.03InChI=1S/C27H27FN6O5/c1-29-24-22-25(32-11-31-24)34(12-33-22)27-20(36)9-21(39-27)17-7-15(17)10-30-26(38)18-6-14(8-19(35)23(18)37)13-2-4-16(28)5-3-13/h2-6,8,11-12,15,17,20-21,27,35-37H,7,9-10H2,1H3,(H,30,38)(H,29,31,32)/t15-,17+,20+,21-,27+/m0/s1

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InChIKey

InChI 1.03HZZZGURCIAIEDZ-YJFPSUCWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 1.7.65-(4-fluorophenyl)-N-[[(1R,2R)-2-[(2S,4R,5R)-5-[6-(methylamino)purin-9-yl]-4-oxidanyl-oxolan-2-yl]cyclopropyl]methyl]-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 1 items

PDB-5p9w:
rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide

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