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- ChemComp-81V: N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81V
NameName: N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide

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Chemical information

Composition
Formula: C25H27F2N3O5 / Number of atoms: 62 / Formula weight: 487.496 / Formal charge: 0
Others

5u86

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 81V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U86
History
Create componentDec 14, 2016
Initial releaseAug 9, 2017
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 12.01c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3
CACTVS 3.385C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
OpenEye OEToolkits 2.0.6C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O

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InChI

InChI 1.03InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1

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InChIKey

InChI 1.03QNQLYOFTAZBSGC-BWKNWUBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{S},3~{S})-4,4-bis(fluoranyl)-3-methyl-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

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PDB entries

Showing all 1 items

PDB-5u86:
Structure of the Aquifex aeolicus LpxC/LPC-069 complex

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