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- ChemComp-7T5: (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7T5
NameName: (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C30H35FN4O3 / Number of atoms: 73 / Formula weight: 518.622 / Formal charge: 0
Others

7pk8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7T5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PK8
History
Create componentAug 25, 2021
Initial releaseSep 7, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F)CN4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](CN4)F

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InChI

InChI 1.03InChI=1S/C30H35FN4O3/c1-19(2)30(38)35-18-25(34-29(37)27-14-24(31)16-32-27)15-26(35)17-33-28(36)23-12-10-22(11-13-23)9-8-21-6-4-20(3)5-7-21/h4-7,10-13,19,24-27,32H,14-18H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27-/m0/s1

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InChIKey

InChI 1.03JWAHLGPUOAMWDB-YAOOYPAMSA-N

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PDB entries

Showing all 1 items

PDB-7pk8:
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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