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- ChemComp-ZH2: 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZH2
NameName: 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

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Chemical information

Composition
Formula: C21H19N3O4 / Number of atoms: 47 / Formula weight: 377.393 / Formal charge: 0
Others

3ps1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZH2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PS1
History
Create componentDec 6, 2010
Modify formulaSep 16, 2015
Modify value orderSep 16, 2015
Initial releaseSep 23, 2015
Other modificationJun 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
CACTVS 3.385C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O

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InChI

InChI 1.03InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1

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InChIKey

InChI 1.03SNVYDNOGPYZQEV-KUHUBIRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.64-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

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PDB entries

Showing all 2 items

PDB-3ps1:
Crystal structure of the Escherichia Coli LPXC/LPC-011 complex

PDB-5dro:
Structure of the Aquifex aeolicus LpxC/LPC-011 Complex

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