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- ChemComp-JZN: 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZN
NameName: 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide

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Chemical information

Composition
Formula: C34H37F4N5O4 / Number of atoms: 84 / Formula weight: 655.682 / Formal charge: 0
Others

3k23

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K23
History
Create componentOct 19, 2009
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 11.02Fc1cc(c(OC)cc1)C(C)(C)CC(O)(C(F)(F)F)CNc2cc(cc3c2cnn3c5cc(C(=O)N4C(C(=O)N)CCC4)ccc5)C
CACTVS 3.352COc1ccc(F)cc1C(C)(C)C[C](O)(CNc2cc(C)cc3n(ncc23)c4cccc(c4)C(=O)N5CCC[CH]5C(N)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N4CCCC4C(=O)N)NCC(CC(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.352COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc2cc(C)cc3n(ncc23)c4cccc(c4)C(=O)N5CCC[C@@H]5C(N)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N4CCC[C@@H]4C(=O)N)NC[C@](CC(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C34H37F4N5O4/c1-20-13-26(40-19-33(46,34(36,37)38)18-32(2,3)25-16-22(35)10-11-29(25)47-4)24-17-41-43(28(24)14-20)23-8-5-7-21(15-23)31(45)42-12-6-9-27(42)30(39)44/h5,7-8,10-11,13-17,27,40,46H,6,9,12,18-19H2,1-4H3,(H2,39,44)/t27-,33-/m1/s1

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InChIKey

InChI 1.03AKJCJJOQRAGWOW-ZORMNXRFSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide
OpenEye OEToolkits 1.6.1(2R)-1-[3-[4-[[(2R)-4-(5-fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methyl-indazol-1-yl]phenyl]carbonylpyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3k23:
Glucocorticoid Receptor with Bound D-prolinamide 11

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