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- ChemComp-3I4: (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3I4
NameName: (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide

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Chemical information

Composition
Formula: C12H18N4O6S / Number of atoms: 41 / Formula weight: 346.36 / Formal charge: 0
Others

7oyp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3I4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OYP
History
Create componentJun 25, 2021
Modify nameJul 23, 2021
Initial releaseJan 18, 2023
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

CACTVS 3.385NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CONCC(=O)NC(CO)C(=O)N)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CONCC(=O)N[C@@H](CO)C(=O)N)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1

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InChIKey

InChI 1.03HDEXNCBCWPNBNC-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7oyp:
Carbonic anhydrase II in complex with Hit3-t1 (MH172)

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