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- ChemComp-1T0: 4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1T0
NameName: 4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-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: C27H27FN6O2 / Number of atoms: 63 / Formula weight: 486.541 / Formal charge: 0
Others

7fal

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1T0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FAL
History
Create componentJul 8, 2021
Initial releaseAug 31, 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](C#N)(C4=O)C5(C)CC5)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C4=O)C5(C)CC5)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@](C4=O)(C#N)C5(CC5)C

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InChI

InChI 1.03InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m1/s1

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InChIKey

InChI 1.03PFICVJYRZDMEIX-HHHXNRCGSA-N

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PDB entries

Showing all 1 items

PDB-7fal:
Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with T36 and L-pro

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