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- ChemComp-O5O: (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobuty... -

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Basic information

EntryDatabase: PDB chemical components / ID: O5O
NameName: (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide

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Chemical information

Composition
Formula: C34H32F3N5O2 / Number of atoms: 76 / Formula weight: 599.645 / Formal charge: 0
Others

7urb

Type: non-polymer / PDB classification: HETAIN / Three letter code: O5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7URB
History
Create componentApr 22, 2022
Initial releaseJul 26, 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

ACDLabs 12.01FC(F)(F)c1ccc(cc1)C(CCC)NC(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC(C1)C(=O)NC
CACTVS 3.385CCC[CH](NC(=O)c1cccc2nc(n([CH]3C[CH](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F
OpenEye OEToolkits 2.0.7CCCC(c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F
OpenEye OEToolkits 2.0.7CCC[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC

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InChI

InChI 1.03InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22-,24+,28-/m0/s1

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InChIKey

InChI 1.03FOWCQWSLGBHNCT-SAYMBASOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
OpenEye OEToolkits 2.0.72-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-~{N}-[(1~{S})-1-[4-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7urb:
Sars-Cov2 Main Protease in complex with CDD-1733

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