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- ChemComp-3P3: N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3P3
NameName: N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide

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Chemical information

Composition
Formula: C21H18N2O4 / Number of atoms: 45 / Formula weight: 362.379 / Formal charge: 0
Others

3p3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3P3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P3C
History
Create componentOct 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.0CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1

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InChIKey

InChI 1.03VUYMSCCEGRLBAF-BEFAXECRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
OpenEye OEToolkits 1.7.0N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxo-butan-2-yl]-4-(4-phenylbuta-1,3-diynyl)benzamide

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PDB entries

Showing all 4 items

PDB-3p3c:
Crystal Structure of the Aquifex aeolicus LpxC/LPC-009 complex

PDB-3p3e:
Crystal Structure of the PSEUDOMONAS AERUGINOSA LpxC/LPC-009 complex

PDB-3p3g:
Crystal Structure of the Escherichia coli LpxC/LPC-009 complex

PDB-4fw4:
Crystal Structure of the LpxC in complex with N-[(1S,2R)-2-HYDROXY-1-(HYDROXYCARBAMOYL)PROPYL]-4-(4-PHENYLBUTA-1,3-DIYN-1-YL)BENZAMIDE inhibitor

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