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- ChemComp-Y4K: 3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Y4K
NameName: 3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C15H18N4O4S / Number of atoms: 42 / Formula weight: 350.393 / Formal charge: 0
Others

8fo3

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y4K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FO3
History
Create componentJan 4, 2023
Initial releaseMay 24, 2023
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(N)(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O
CACTVS 3.385C[CH](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385C[C@H](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2

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InChI

InChI 1.06InChI=1S/C15H18N4O4S/c1-11(12-5-3-2-4-6-12)10-17-18-14-8-7-13(24(16,22)23)9-15(14)19(20)21/h2-9,11,17-18H,10H2,1H3,(H2,16,22,23)/t11-/m1/s1

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InChIKey

InChI 1.06NSSXWTMELVHXJK-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.73-nitro-4-[2-[(2~{S})-2-phenylpropyl]hydrazinyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-8fo3:
Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with (E)-3-nitro-4-(2-(2-phenylpropylidene)hydrazineyl)benzenesulfonamide

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