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- ChemComp-9A1: (4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9A1
NameName: (4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Synonyms: (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C27H29FN4O3S / Number of atoms: 65 / Formula weight: 508.608 / Formal charge: 0
Others

7pzw

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9A1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PZW
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)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2ccc(s2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)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)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2ccc(s2)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/C27H29FN4O3S/c28-19-12-23(29-14-19)25(33)31-20-13-21(32(16-20)27(35)18-7-8-18)15-30-26(34)24-11-10-22(36-24)9-6-17-4-2-1-3-5-17/h1-5,10-11,18-21,23,29H,7-8,12-16H2,(H,30,34)(H,31,33)/t19-,20+,21+,23-/m0/s1

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InChIKey

InChI 1.06ZFFWZIADZMCJNF-GNXKAVGDSA-N

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PDB entries

Showing all 1 items

PDB-7pzw:
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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