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- ChemComp-T1F: (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: T1F
NameName: (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl) ...Name: (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide

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Chemical information

Composition
Formula: C40H45N7O4 / Number of atoms: 96 / Formula weight: 687.83 / Formal charge: 0
Others

8j3t

Type: non-polymer / PDB classification: HETAIN / Three letter code: T1F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8J3T
History
Create componentApr 19, 2023
Initial releaseNov 8, 2023
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 3.385CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O

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SMILES CANONICAL

CACTVS 3.385CN1[C@H](CN(C1=O)C2=CC=CN([C@@H](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@@H](c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C@@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O

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InChI

InChI 1.06InChI=1S/C40H45N7O4/c1-25-14-16-27(17-15-25)35(31-23-47(29-10-5-6-11-29)43-34(31)30-12-7-4-9-26(30)2)45-22-8-13-32(37(45)49)46-24-33(44(3)39(46)51)36(48)42-40-20-18-28(19-21-40)41-38(40)50/h4,7-9,12-17,22-23,28-29,33,35H,5-6,10-11,18-21,24H2,1-3H3,(H,41,50)(H,42,48)/t28-,33-,35+,40-/m1/s1

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InChIKey

InChI 1.06GUMPNBZZBQKOPS-KFTXPEDNSA-N

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PDB entries

Showing all 1 items

PDB-8j3t:
Complex structure of human cytomegalovirus protease and a non-covalent small-molecule ligand

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