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- ChemComp-S1U: (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: S1U
NameName: (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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Chemical information

Composition
Formula: C33H35ClN6O2 / Number of atoms: 77 / Formula weight: 583.123 / Formal charge: 0
Others

7gnl

Type: non-polymer / PDB classification: HETAIN / Three letter code: S1U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GNL
History
Create componentAug 22, 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 12.01CCN1CCN(CC1)c1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)cc1
CACTVS 3.385CCN1CCN(CC1)c2ccc(NC(=O)CN3C[CH](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4C(C3)C(=O)Nc5cncc6c5cccc6)Cl

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl

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InChI

InChI 1.06InChI=1S/C33H35ClN6O2/c1-2-38-13-15-40(16-14-38)27-11-9-26(10-12-27)36-32(41)22-39-20-24-7-8-25(34)17-29(24)30(21-39)33(42)37-31-19-35-18-23-5-3-4-6-28(23)31/h3-12,17-19,30H,2,13-16,20-22H2,1H3,(H,36,41)(H,37,42)/t30-/m1/s1

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InChIKey

InChI 1.06DCLQGAIWDISPHM-SSEXGKCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{S})-6-chloranyl-2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gnl:
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 NIR-WEI-dcc3321b-1 (Mpro-P2757)

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