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- ChemComp-9B9: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R,2R)-2-(me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9B9
NameName: (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R,2R)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Synonyms: (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[4-[(1R,2R)-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C30H35FN4O4 / Number of atoms: 74 / Formula weight: 534.622 / Formal charge: 0
Others

7q01

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9B9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q01
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 3.385COC[CH]1C[CH]1C#CC#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
OpenEye OEToolkits 2.0.7COCC1CC1C#CC#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F

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SMILES CANONICAL

CACTVS 3.385COC[C@@H]1C[C@H]1C#CC#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5
OpenEye OEToolkits 2.0.7COC[C@@H]1C[C@H]1C#CC#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/C30H35FN4O4/c1-39-18-23-12-22(23)5-3-2-4-19-6-8-20(9-7-19)28(36)33-16-26-14-25(17-35(26)30(38)21-10-11-21)34-29(37)27-13-24(31)15-32-27/h6-9,21-27,32H,10-18H2,1H3,(H,33,36)(H,34,37)/t22-,23+,24+,25-,26-,27+/m1/s1

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InChIKey

InChI 1.06WSHJZKFMSGXGDG-MSXPJASTSA-N

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PDB entries

Showing all 1 items

PDB-7q01:
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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