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- ChemComp-7KC: PF-3758309 -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KC
NameName: pf-3758309

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Chemical information

Composition
Formula: C25H30N8OS / Number of atoms: 65 / Formula weight: 490.624 / Formal charge: 0
Others

5mag

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MAG
History
Create componentNov 4, 2016
Initial releaseDec 6, 2017
Modify nameJan 16, 2019
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

CACTVS 3.385CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
OpenEye OEToolkits 2.0.6Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
OpenEye OEToolkits 2.0.6Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C

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InChI

InChI 1.03InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1

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InChIKey

InChI 1.03AYCPARAPKDAOEN-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide

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PDB entries

Showing all 4 items

PDB-2x4z:
Crystal Structure of the Human p21-Activated Kinase 4 in Complex with PF-03758309

PDB-4ks7:
PAK6 kinase domain in complex with PF-3758309

PDB-4o0r:
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors

PDB-5mag:
Crystal structure of MELK in complex with an inhibitor

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