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- ChemComp-E0G: 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroin... -

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Basic information

EntryDatabase: PDB chemical components / ID: E0G
NameName: 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide

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Chemical information

Composition
Formula: C23H27F3N4O3 / Number of atoms: 60 / Formula weight: 464.481 / Formal charge: 0
Others

4nh7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E0G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NH7
History
Create componentNov 20, 2017
Initial releaseNov 29, 2017
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

CACTVS 3.385CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3
OpenEye OEToolkits 2.0.6CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@@H]4CC[C@@H](O)CC4)c3
OpenEye OEToolkits 2.0.6CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C

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InChI

InChI 1.03InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-

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InChIKey

InChI 1.03ZFVRYNYOPQZKDG-MQMHXKEQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide

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PDB entries

Showing all 4 items

PDB-3opd:
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative

PDB-4nh7:
Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity

PDB-6cjr:
Candida albicans Hsp90 nucleotide binding domain in complex with SNX-2112

PDB-6ltk:
HSP90 in complex with SNX-2112

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