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- ChemComp-GKK: 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: GKK
NameName: 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile

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Chemical information

Composition
Formula: C20H19ClF3N3 / Number of atoms: 46 / Formula weight: 393.833 / Formal charge: 0
Others

3g8n
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G8N
History
Create componentFeb 26, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3
CACTVS 3.341CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
OpenEye OEToolkits 1.5.0CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N

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SMILES CANONICAL

CACTVS 3.341CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3
OpenEye OEToolkits 1.5.0C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N

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InChI

InChI 1.03InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03HMOAZJHSXXENHE-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
OpenEye OEToolkits 1.5.02-chloro-4-[[(1S,3S)-1-methylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

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PDB entries

Showing all 1 items

PDB-3hq5:
Progesterone Receptor bound to an Alkylpyrrolidine ligand.

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