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- ChemComp-99I: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99I
NameName: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Synonyms: (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C34H39F2N5O4 / Number of atoms: 84 / Formula weight: 619.701 / Formal charge: 0
Others

7pzu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 99I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PZU
History
Create componentNov 11, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 2, 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 3.385F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3F)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)C6CC(CN6)F

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SMILES CANONICAL

CACTVS 3.385F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3F)C(=O)NC[C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@H]6C[C@@H](CN6)F

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InChI

InChI 1.06InChI=1S/C34H39F2N5O4/c35-27-16-31(37-18-27)33(43)39-28-17-29(41(21-28)34(44)25-8-9-25)19-38-32(42)26-10-7-24(30(36)15-26)6-5-22-1-3-23(4-2-22)20-40-11-13-45-14-12-40/h1-4,7,10,15,25,27-29,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t27-,28+,29+,31-/m0/s1

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InChIKey

InChI 1.06DQSZFVONXSACDZ-MLSIGSLTSA-N

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PDB entries

Showing all 1 items

PDB-7pzu:
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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