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- ChemComp-P7N: ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quin... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7N
NameName: ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

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Chemical information

Composition
Formula: C22H22F3N7O3S / Number of atoms: 58 / Formula weight: 521.515 / Formal charge: 0
Others

6yq1

Type: non-polymer / PDB classification: HETAIN / Three letter code: P7N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQ1
History
Create componentApr 16, 2020
Initial releaseFeb 10, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 3.385CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H22F3N7O3S/c1-32(36(2,34)35)20-14(4-3-9-26-20)11-27-19-16(22(23,24)25)12-28-21(31-19)29-15-6-7-17-13(10-15)5-8-18(33)30-17/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,30,33)(H2,27,28,29,31)

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InChIKey

InChI 1.03MUVVMGFRHXQCRG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yq1:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide

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