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- ChemComp-PY9: 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: PY9
NameName: 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

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Chemical information

Composition
Formula: C18H19NO3 / Number of atoms: 41 / Formula weight: 297.348 / Formal charge: 0
Others

3ekr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PY9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EKR
History
Create componentSep 26, 2008
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 10.04O=C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C
CACTVS 3.341Cc1ccccc1[CH]2CCCN2C(=O)c3ccc(O)cc3O
OpenEye OEToolkits 1.5.0Cc1ccccc1C2CCCN2C(=O)c3ccc(cc3O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(O)cc3O
OpenEye OEToolkits 1.5.0Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O

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InChI

InChI 1.03InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1

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InChIKey

InChI 1.03TWODFUZHWYZBHZ-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
OpenEye OEToolkits 1.5.0(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-3ekr:
Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone

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