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- ChemComp-2LC: 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LC
NameName: 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide

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Chemical information

Composition
Formula: C22H26FN3O3 / Number of atoms: 55 / Formula weight: 399.459 / Formal charge: 0
Others

4nh9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NH9
History
Create componentNov 26, 2013
Initial releaseJan 15, 2014
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 12.01O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC3CCOC3)CC(C)(C)C4
CACTVS 3.385Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[CH]4CCOC4)c3
OpenEye OEToolkits 1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)NC4CCOC4

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SMILES CANONICAL

CACTVS 3.385Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3
OpenEye OEToolkits 1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)N[C@H]4CCOC4

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InChI

InChI 1.03InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1

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InChIKey

InChI 1.03GAGDTKJJVCLACJ-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
OpenEye OEToolkits 1.7.62-fluoranyl-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide

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PDB entries

Showing all 2 items

PDB-4nh8:
Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity

PDB-4nh9:
Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity

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