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- ChemComp-4Y6: (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Y6
NameName: (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C23H17ClF4N2O3 / Number of atoms: 50 / Formula weight: 480.839 / Formal charge: 0
Others

5c4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4Y6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C4T
History
Create componentJun 19, 2015
Initial releaseDec 16, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O
CACTVS 3.385C[C]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
OpenEye OEToolkits 1.9.2CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
OpenEye OEToolkits 1.9.2C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1

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InChIKey

InChI 1.03ICXVPFPYYBKMTL-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
OpenEye OEToolkits 1.9.2(1S)-4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]-1-methyl-cyclohex-3-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5c4t:
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors

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