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- ChemComp-P4N: 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: P4N
NameName: 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one

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Chemical information

Composition
Formula: C22H20F3N5O3S / Number of atoms: 54 / Formula weight: 491.486 / Formal charge: 0
Others

6yoj

Type: non-polymer / PDB classification: HETAIN / Three letter code: P4N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YOJ
History
Create componentApr 15, 2020
Initial releaseFeb 10, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Nikkaji / 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

CACTVS 3.385C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)

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InChIKey

InChI 1.03HESLKTSGTIBHJU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yoj:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one

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