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- ChemComp-889: N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 889
NameName: N-{6,6-dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-C]pyrazol-3-yl}-3-methylbutanamide

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Chemical information

Composition
Formula: C19H31N5O2 / Number of atoms: 57 / Formula weight: 361.482 / Formal charge: 0
Others

2wpa

Type: non-polymer / PDB classification: HETAIN / Three letter code: 889 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WPA
History
Create componentAug 3, 2009
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(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3CCN(C)CC3
CACTVS 3.352CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C
OpenEye OEToolkits 1.6.1CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C

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SMILES CANONICAL

CACTVS 3.352CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C
OpenEye OEToolkits 1.6.1CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C

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InChI

InChI 1.03InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)

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InChIKey

InChI 1.03HUXYBQXJVXOMKX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{6,6-dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-3-methylbutanamide
OpenEye OEToolkits 1.6.1N-[6,6-dimethyl-5-(1-methylpiperidin-4-yl)carbonyl-1,4-dihydropyrrolo[4,3-d]pyrazol-3-yl]-3-methyl-butanamide

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PDB entries

Showing all 1 items

PDB-2wpa:
Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing

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