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- ChemComp-W7V: (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: W7V
NameName: (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide

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Chemical information

Composition
Formula: C11H15N3O / Number of atoms: 30 / Formula weight: 205.256 / Formal charge: 0
Others

5rvc

Type: non-polymer / PDB classification: HETAIN / Three letter code: W7V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RVC
History
Create componentSep 29, 2020
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C1CCC3C1(C(N(C)c2cnnc2)=O)C3
CACTVS 3.385CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3
OpenEye OEToolkits 2.0.7CN(c1c[nH]nc1)C(=O)C23CCCC2C3

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SMILES CANONICAL

CACTVS 3.385CN(C(=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3
OpenEye OEToolkits 2.0.7CN(c1c[nH]nc1)C(=O)C23CCC[C@@H]2C3

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InChI

InChI 1.03InChI=1S/C11H15N3O/c1-14(9-6-12-13-7-9)10(15)11-4-2-3-8(11)5-11/h6-8H,2-5H2,1H3,(H,12,13)/t8-,11-/m1/s1

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InChIKey

InChI 1.03KPSCQDHJPNEXSJ-LDYMZIIASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
OpenEye OEToolkits 2.0.7(5~{R})-~{N}-methyl-~{N}-(1~{H}-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5rvc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000933940912

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