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- ChemComp-I19: N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: I19
NameName: N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C24H30FN7O / Number of atoms: 63 / Formula weight: 451.54 / Formal charge: 0
Others

2w17

Type: non-polymer / Three letter code: I19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W17
History
Create componentOct 15, 2008
Modify aromatic flagJun 4, 2011
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=C(N1CCC(N(C)C)C1)c2ccc(cc2)Nc3ncc(F)c(n3)c4cnc(n4C(C)C)C
CACTVS 3.341CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[CH](C4)N(C)C)ncc2F
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(C4)N(C)C)F

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SMILES CANONICAL

CACTVS 3.341CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)F

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InChI

InChI 1.03InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

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InChIKey

InChI 1.03BACSZMCLZIDTIO-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.5.0[(3S)-3-dimethylaminopyrrolidin-1-yl]-[4-[[5-fluoro-4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

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PDB entries

Showing all 1 items

PDB-2w17:
CDK2 in complex with the imidazole pyrimidine amide, compound (S)-8b

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