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- ChemComp-8IY: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IY
NameName: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C32H37FN4O5 / Number of atoms: 79 / Formula weight: 576.658 / Formal charge: 0
Others

7pzx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8IY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PZX
History
Create componentOct 22, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 23, 2022
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

CACTVS 3.385CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
OpenEye OEToolkits 2.0.7COC(CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F

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SMILES CANONICAL

CACTVS 3.385CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5
OpenEye OEToolkits 2.0.7CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H](CN5)F

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InChI

InChI 1.06InChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1

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InChIKey

InChI 1.06HFMBZFMCSBGVPE-MLZSXWJDSA-N

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PDB entries

Showing all 1 items

PDB-7pzx:
LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria

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