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- ChemComp-1WN: (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WN
NameName: (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide

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Chemical information

Composition
Formula: C27H23N3O5 / Number of atoms: 58 / Formula weight: 469.489 / Formal charge: 0
Others

4lch

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LCH
History
Create componentJul 10, 2013
Initial releaseAug 21, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)cc3)C
CACTVS 3.385C[C](O)([CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3
OpenEye OEToolkits 1.7.6C[C@](c1ccc(cc1)O)([C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O

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InChI

InChI 1.03InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1

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InChIKey

InChI 1.03CXPNZJDYPDDMKA-SQHAQQRYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
OpenEye OEToolkits 1.7.64-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3S)-3-(4-hydroxyphenyl)-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4lch:
Crystal structure of the Pseudomonas aeruginosa LPXC/LPC-051 complex

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