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- ChemComp-9ZC: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZC
NameName: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide

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Chemical information

Composition
Formula: C21H23N3O4 / Number of atoms: 51 / Formula weight: 381.425 / Formal charge: 0
Others

5xrd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XRD
History
Create componentSep 7, 2018
Initial releaseMay 22, 2019
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 12.01c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
CACTVS 3.385COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)

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InChIKey

InChI 1.03ZTRPWCLDRPQIBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
OpenEye OEToolkits 2.0.6~{N}-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-(4-methoxyphenyl)-1~{H}-pyrazol-5-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5xrd:
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7

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