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- ChemComp-7S2: (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7S2
NameName: (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C28H34N4O4 / Number of atoms: 70 / Formula weight: 490.594 / Formal charge: 0
Others

7pjg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7S2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PJG
History
Create componentAug 24, 2021
Initial releaseSep 7, 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 3.385CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[CH]4C[CH](O)CN4
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)C4CC(CN4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@@H](O)CN4
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@H](CN4)O

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InChI

InChI 1.03InChI=1S/C28H34N4O4/c1-18(2)28(36)32-17-22(31-26(34)24-14-23(33)16-29-24)13-25(32)27(35)30-15-21-11-9-20(10-12-21)6-4-3-5-19-7-8-19/h9-12,18-19,22-25,29,33H,7-8,13-17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23-,24+,25-/m1/s1

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InChIKey

InChI 1.03YZLBDXYDHITEKM-ZKGSSEMHSA-N

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PDB entries

Showing all 1 items

PDB-7pjg:
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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