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- ChemComp-92M: 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 92M
NameName: 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin
Synonyms: 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4

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Chemical information

Composition
Formula: C25H34N6O3 / Number of atoms: 68 / Formula weight: 466.576 / Formal charge: 0
Others

3h9f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 92M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H9F
History
Create componentMay 5, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C
CACTVS 3.341COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5
OpenEye OEToolkits 1.5.0CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O

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SMILES CANONICAL

CACTVS 3.341COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5
OpenEye OEToolkits 1.5.0CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O

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InChI

InChI 1.03InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)

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InChIKey

InChI 1.03KBILTEUAXWLXKP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one
OpenEye OEToolkits 1.5.09-cyclopentyl-2-[[4-(4-hydroxypiperidin-1-yl)-2-methoxy-phenyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

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PDB entries

Showing all 1 items

PDB-3h9f:
Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand

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