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- ChemComp-4H4: 4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadia... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4H4
NameName: 4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide

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Chemical information

Composition
Formula: C12H13N5O4S / Number of atoms: 35 / Formula weight: 323.328 / Formal charge: 0
Others

4yql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4H4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YQL
History
Create componentMar 18, 2015
Initial releaseMar 16, 2016
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 12.01c1c(ccc(c1)S(N)(=O)=O)C2CC2NC(c3c(N)non3)=O
CACTVS 3.385Nc1nonc1C(=O)N[CH]2C[CH]2c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1C2CC2NC(=O)c3c(non3)N)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Nc1nonc1C(=O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1[C@H]2C[C@@H]2NC(=O)c3c(non3)N)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H13N5O4S/c13-11-10(16-21-17-11)12(18)15-9-5-8(9)6-1-3-7(4-2-6)22(14,19)20/h1-4,8-9H,5H2,(H2,13,17)(H,15,18)(H2,14,19,20)/t8-,9+/m1/s1

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InChIKey

InChI 1.03ZXELRJOXFOOICP-BDAKNGLRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide
OpenEye OEToolkits 1.9.24-azanyl-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4yql:
Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds

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