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- ChemComp-S7F: (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: S7F
NameName: (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide

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Chemical information

Composition
Formula: C12H18N4O3S / Number of atoms: 38 / Formula weight: 298.361 / Formal charge: 0
Others

5spu

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPU
History
Create componentJun 23, 2022
Initial releaseJul 13, 2022
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

ACDLabs 12.01O=S(=O)(c1cc(C)c(N)nc1)N1CCCC(C1)C(N)=O
CACTVS 3.385Cc1cc(cnc1N)[S](=O)(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc(cnc1N)S(=O)(=O)N2CCCC(C2)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc(cnc1N)S(=O)(=O)N2CCC[C@@H](C2)C(=O)N

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InChI

InChI 1.06InChI=1S/C12H18N4O3S/c1-8-5-10(6-15-11(8)13)20(18,19)16-4-2-3-9(7-16)12(14)17/h5-6,9H,2-4,7H2,1H3,(H2,13,15)(H2,14,17)/t9-/m0/s1

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InChIKey

InChI 1.06YMLLLXRQGHPOSV-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7(3~{S})-1-(6-azanyl-5-methyl-pyridin-3-yl)sulfonylpiperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5spu:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer

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