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- ChemComp-SZ7: ~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SZ7
NameName: ~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C9H10N2OS / Number of atoms: 23 / Formula weight: 194.253 / Formal charge: 0
Others

5r0k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SZ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R0K
History
Create componentMar 13, 2020
Initial releaseJun 3, 2020
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 3.385O=C(NN=Cc1sccc1)C2CC2
OpenEye OEToolkits 2.0.6c1cc(sc1)C=NNC(=O)C2CC2

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SMILES CANONICAL

CACTVS 3.385O=C(N/N=C/c1sccc1)C2CC2
OpenEye OEToolkits 2.0.6c1cc(sc1)/C=N/NC(=O)C2CC2

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InChI

InChI 1.03InChI=1S/C9H10N2OS/c12-9(7-3-4-7)11-10-6-8-2-1-5-13-8/h1-2,5-7H,3-4H2,(H,11,12)/b10-6+

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InChIKey

InChI 1.03WQCIBERJKZYXCC-UXBLZVDNSA-N

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PDB entries

Showing all 4 items

PDB-5qyi:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry G12a

PDB-5r0k:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry G12, DMSO-free

PDB-8cft:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G12

PDB-9g1r:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry G12

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