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- ChemComp-1XK: 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1XK
NameName: 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C26H28FN5O3 / Number of atoms: 63 / Formula weight: 477.531 / Formal charge: 0
Others

7f97

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1XK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F97
History
Create componentJul 8, 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 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](CO)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(CO)C5CC5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](CO)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(CO)C5CC5

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InChI

InChI 1.03InChI=1S/C26H28FN5O3/c1-16-7-22(32-6-5-26(15-33,25(32)35)20-3-4-20)11-23(30-16)24(34)28-12-17-8-18(10-21(27)9-17)19-13-29-31(2)14-19/h7-11,13-14,20,33H,3-6,12,15H2,1-2H3,(H,28,34)/t26-/m1/s1

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InChIKey

InChI 1.03SGTQLZKTLHEFII-AREMUKBSSA-N

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PDB entries

Showing all 6 items

PDB-7f97:
Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L97

PDB-7f9a:
Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L97

PDB-7f9q:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L97 and Febrifugine

PDB-7f9t:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L97 and Halofuginone

PDB-7fam:
Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with L97 and L-pro

PDB-7vc3:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L97 and L-proline at 1.97 A resolution

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