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- ChemComp-1UI: 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-... -

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Basic information

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

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Chemical information

Composition
Formula: C28H26FN5O3 / Number of atoms: 63 / Formula weight: 499.536 / Formal charge: 0
Others

7fak

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1UI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FAK
History
Create componentJul 8, 2021
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CCC(C4=O)(C#N)C5CC5

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SMILES CANONICAL

CACTVS 3.385COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CC[C@@](C4=O)(C#N)C5CC5

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InChI

InChI 1.03InChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1

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InChIKey

InChI 1.03RXELMDABJFGOHE-MUUNZHRXSA-N

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PDB entries

Showing all 5 items

PDB-7f99:
Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96

PDB-7f9c:
Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96

PDB-7f9d:
Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96

PDB-7fak:
Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with L96 and L-pro

PDB-7vc2:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L96 and L-proline in space group P21

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