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- ChemComp-FJS: N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxypheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: FJS
NameName: N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide

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Chemical information

Composition
Formula: C29H23N3O5 / Number of atoms: 60 / Formula weight: 493.51 / Formal charge: 0
Others

5cf0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CF0
History
Create componentJul 9, 2015
Initial releaseJul 13, 2016
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 12.01c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56
OpenEye OEToolkits 1.9.2COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56
OpenEye OEToolkits 1.9.2COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6

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InChI

InChI 1.03InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)

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InChIKey

InChI 1.03MNRGCENZNLYERC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
OpenEye OEToolkits 1.9.2N-[3-[5-isoquinolin-4-yl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-5cf0:
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6

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