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- ChemComp-W8V: (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: W8V
NameName: (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone

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Chemical information

Composition
Formula: C26H24N4O3 / Number of atoms: 57 / Formula weight: 440.494 / Formal charge: 0
Others

7k9v

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K9V
History
Create componentSep 30, 2020
Modify synonymsOct 8, 2020
Initial releaseJan 27, 2021
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 12.01c3(O)cc(c(C(=O)N1Cc2c(C1)cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O
CACTVS 3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
OpenEye OEToolkits 2.0.7Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O

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SMILES CANONICAL

CACTVS 3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
OpenEye OEToolkits 2.0.7Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O

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InChI

InChI 1.03InChI=1S/C26H24N4O3/c1-16-7-3-6-10-20(16)21-13-24(29(2)28-21)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-8-4-5-9-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3

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InChIKey

InChI 1.03XDFDFUJTCOCLHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
OpenEye OEToolkits 2.0.71,3-dihydroisoindol-2-yl-[2-[[2-methyl-5-(2-methylphenyl)pyrazol-3-yl]amino]-4,6-bis(oxidanyl)phenyl]methanone

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PDB entries

Showing all 1 items

PDB-7k9v:
Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00452

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