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- ChemComp-QI7: (4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: QI7
NameName: (4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

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Chemical information

Composition
Formula: C23H20ClN5O / Number of atoms: 50 / Formula weight: 417.891 / Formal charge: 0
Others

7gip

Type: non-polymer / PDB classification: HETAIN / Three letter code: QI7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GIP
History
Create componentAug 18, 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

ACDLabs 12.01Clc1ccc2c(c1)C(CCN2Cc1ncc[NH]1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2N(CC[CH](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5

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InChI

InChI 1.06InChI=1S/C23H20ClN5O/c24-16-5-6-21-19(11-16)18(7-10-29(21)14-22-26-8-9-27-22)23(30)28-20-13-25-12-15-3-1-2-4-17(15)20/h1-6,8-9,11-13,18H,7,10,14H2,(H,26,27)(H,28,30)/t18-/m1/s1

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InChIKey

InChI 1.06ALSINHANKODPSI-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-1-(1~{H}-imidazol-2-ylmethyl)-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-quinoline-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gip:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-8416115c-5 (Mpro-P0122)

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