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- ChemComp-7TF: (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7TF
NameName: (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C34H40FN5O4 / Number of atoms: 84 / Formula weight: 601.711 / Formal charge: 0
Others

7pkk

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PKK
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 3.385F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)C2CC(CN2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(cc5)CN6CCOCC6

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SMILES CANONICAL

CACTVS 3.385F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@@H](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN4)F)C#Cc5ccc(cc5)CN6CCOCC6

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InChI

InChI 1.03InChI=1S/C34H40FN5O4/c35-28-17-30(36-20-28)32(41)38-29-18-31(40(22-29)34(43)27-11-12-27)33(42)37-19-25-7-3-23(4-8-25)1-2-24-5-9-26(10-6-24)21-39-13-15-44-16-14-39/h3-10,27-31,36H,11-22H2,(H,37,42)(H,38,41)/t28-,29+,30-,31+/m0/s1

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InChIKey

InChI 1.03QHISDRDMHBJAEJ-XFBWMNOSSA-N

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PDB entries

Showing all 1 items

PDB-7pkk:
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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