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- ChemComp-D31: 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: D31
NameName: 2-(4-(aminomethyl)piperidin-1-yl)-N-(3_cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-C]pyrazol-5-yl)acetamide
Synonyms: DIN-101312

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Chemical information

Composition
Formula: C24H31N5O2 / Number of atoms: 62 / Formula weight: 421.535 / Formal charge: 0
Others

2b55

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D31 / Model coordinates PDB-ID: 2B55
History
Create componentSep 28, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / 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(Nc3cccc2c1nnc(c1C(=O)c23)C4CCCCC4)CN5CCC(CC5)CN
CACTVS 3.341NCC1CCN(CC1)CC(=O)Nc2cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23
OpenEye OEToolkits 1.5.0c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5

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SMILES CANONICAL

CACTVS 3.341NCC1CCN(CC1)CC(=O)Nc2cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23
OpenEye OEToolkits 1.5.0c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5

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InChI

InChI 1.03InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)

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InChIKey

InChI 1.03AITZHKQVQNLKHI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide
OpenEye OEToolkits 1.5.02-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-2b55:
Human cyclin dependent kinase 2 (cdk2) complexed with indenopyraxole DIN-101312

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