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- ChemComp-10K: N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 10K
NameName: N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide

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Chemical information

Composition
Formula: C18H17N3OS / Number of atoms: 40 / Formula weight: 323.412 / Formal charge: 0
Others

3rcu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RCU
History
Create componentApr 5, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4
CACTVS 3.370O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
OpenEye OEToolkits 1.7.0c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4

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SMILES CANONICAL

CACTVS 3.370O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4
OpenEye OEToolkits 1.7.0c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4

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InChI

InChI 1.03InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)

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InChIKey

InChI 1.03LQBKAYJFACGUCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
OpenEye OEToolkits 1.7.0N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(4-thiophen-2-ylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-4ek6:
Crystal structure of the cdk2 in complex with aminopyrazole inhibitor

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