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- ChemComp-34W: N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34W
NameName: N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide

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Chemical information

Composition
Formula: C23H25F3N6O2 / Number of atoms: 59 / Formula weight: 474.479 / Formal charge: 0
Others

4qmv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QMV
History
Create componentJun 18, 2014
Initial releaseJul 1, 2015
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 12.01FC(F)(F)c1c(nc(nc1)Nc2cc3c(cc2)C4N(C(=O)CNC(=O)C)C3CC4)NC5CCC5
CACTVS 3.385CC(=O)NCC(=O)N1[CH]2CC[CH]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23
OpenEye OEToolkits 1.7.6CC(=O)NCC(=O)N1C2CCC1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23
OpenEye OEToolkits 1.7.6CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1

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InChIKey

InChI 1.03RYYNGWLOYLRZLK-RBUKOAKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide

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PDB entries

Showing all 3 items

PDB-4qmv:
MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]AMINO}-1,2,3,4-TETRAHYDRO-1,4-EPIMINONAPHTHALEN-9-YL]-2-OXOETHYL}ACETAMIDE

PDB-5vd2:
crystal structure of human WEE1 kinase domain in complex with PF-03814735

PDB-6qas:
Crystal structure of ULK1 in complexed with PF-03814735

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