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- ChemComp-11K: N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 11K
NameName: N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

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Chemical information

Composition
Formula: C20H26N4O2 / Number of atoms: 52 / Formula weight: 354.446 / Formal charge: 0
Others

3smy
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SMY
History
Create componentJul 5, 2011
Modify nameJul 7, 2011
Initial releaseMay 8, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CCCC3)cc4
CACTVS 3.370O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
OpenEye OEToolkits 1.7.2c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4

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SMILES CANONICAL

CACTVS 3.370O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
OpenEye OEToolkits 1.7.2c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4

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InChI

InChI 1.03InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)

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InChIKey

InChI 1.03RBPFQBARVLHLER-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}acetamide
OpenEye OEToolkits 1.7.2N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4fkj:
Crystal structure of the cdk2 in complex with aminopyrazole inhibitor

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