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- ChemComp-L52: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbut... -

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Basic information

EntryDatabase: PDB chemical components / ID: L52
NameName: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide

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Chemical information

Composition
Formula: C20H17N3O3 / Number of atoms: 43 / Formula weight: 347.367 / Formal charge: 0
Others

4fw3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L52 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FW3
History
Create componentJul 13, 2012
Initial releaseMay 15, 2013
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=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2
CACTVS 3.370NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO

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SMILES CANONICAL

CACTVS 3.370NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO

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InChI

InChI 1.03InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1

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InChIKey

InChI 1.03RMTUQHBOIGEBSC-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
OpenEye OEToolkits 1.7.6N-[(2S)-3-azanyl-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide

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PDB entries

Showing all 1 items

PDB-4fw3:
Crystal Structure of the LpxC in complex with N-[(2S)-3-AMINO-1-(HYDROXYAMINO)-1-OXOPROPAN-2-YL]-4-(4-PHENYLBUTA-1,3-DIYN-1-YL)BENZAMIDE inhibitor

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