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- ChemComp-W8P: N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: W8P
NameName: N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

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Chemical information

Composition
Formula: C23H22N6O3S / Number of atoms: 55 / Formula weight: 462.524 / Formal charge: 0
Others

7k9a

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K9A
History
Create componentSep 30, 2020
Initial releaseNov 25, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4
CACTVS 3.385CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O
OpenEye OEToolkits 2.0.7CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O

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SMILES CANONICAL

CACTVS 3.385CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O
OpenEye OEToolkits 2.0.7CS[C@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O

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InChI

InChI 1.03InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1

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InChIKey

InChI 1.03PDKPBTURFVUWEE-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-2-[5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]benzotriazol-1-yl]-1-methylsulfanyl-ethyl]-~{N}-oxidanyl-methanamide

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PDB entries

Showing all 1 items

PDB-7k9a:
Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor

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