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- ChemComp-GW1: (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GW1
NameName: (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone

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Chemical information

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

5qi9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QI9
History
Create componentJun 1, 2018
Initial releaseOct 10, 2018
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

CACTVS 3.385Cn1ncc(Cl)c1C(=O)N2CCCCC2
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)Cl)C(=O)N2CCCCC2

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(Cl)c1C(=O)N2CCCCC2
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)Cl)C(=O)N2CCCCC2

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InChI

InChI 1.03InChI=1S/C10H14ClN3O/c1-13-9(8(11)7-12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3

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InChIKey

InChI 1.03KRGQOKCRZMRVRH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone

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PDB entries

Showing all 4 items

PDB-13sm:
PanDDA analysis group deposition -- IDOL RING domain in complex with Z275179946

PDB-5qfz:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000711a

PDB-5qi9:
PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000711a

PDB-7bd9:
Notum Fragment 886

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