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- ChemComp-IM9: 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: IM9
NameName: 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

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Chemical information

Composition
Formula: C23H29N7O2 / Number of atoms: 61 / Formula weight: 435.522 / Formal charge: 0
Others

2vv9

Type: non-polymer / Three letter code: IM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VV9
History
Create componentJun 4, 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(N4CCN(c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4)CO
CACTVS 3.341CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO

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SMILES CANONICAL

CACTVS 3.341CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO

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InChI

InChI 1.03InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

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InChIKey

InChI 1.03PVTKDXZNSUHUMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
OpenEye OEToolkits 1.5.02-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-2vv9:
CDK2 in complex with an imidazole piperazine

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