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- ChemComp-JHP: 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JHP
NameName: 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C10H14ClN3O / Number of atoms: 29 / Formula weight: 227.691 / Formal charge: 0
Others

5qe9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JHP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QE9
History
Create componentSep 10, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C2(NC(c1c(cn(C)n1)Cl)=O)CCCC2
CACTVS 3.385Cn1cc(Cl)c(n1)C(=O)NC2CCCC2
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)C(=O)NC2CCCC2)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Cl)c(n1)C(=O)NC2CCCC2
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)C(=O)NC2CCCC2)Cl

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InChI

InChI 1.03InChI=1S/C10H14ClN3O/c1-14-6-8(11)9(13-14)10(15)12-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,15)

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InChIKey

InChI 1.03AEWMHZKRUKXXFH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.64-chloranyl-~{N}-cyclopentyl-1-methyl-pyrazole-3-carboxamide

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PDB entries

Showing all 5 items

PDB-5qe9:
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PDB-5qqs:
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PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z275151340

PDB-5r5n:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13595a

PDB-7b9e:
Crystal structure of MurE from E.coli in complex with Z275151340

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