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- ChemComp-CT9: 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: CT9
NameName: 4-[5-(trans-4-aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide

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Chemical information

Composition
Formula: C23H33N7O2S / Number of atoms: 66 / Formula weight: 471.619 / Formal charge: 0
Others

1y91

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CT9 / Model coordinates PDB-ID: 1Y91
History
Create componentJan 17, 2005
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
CACTVS 3.341CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12
OpenEye OEToolkits 1.5.0CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N

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SMILES CANONICAL

CACTVS 3.341CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[C@H]4CC[C@H](N)CC4)nc12
OpenEye OEToolkits 1.5.0CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N

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InChI

InChI 1.03InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-

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InChIKey

InChI 1.03MDIWBYRNTPTYQI-QAQDUYKDSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide
OpenEye OEToolkits 1.5.04-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-yl-pyrazolo[5,1-b]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1y91:
Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor

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