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- ChemComp-S7C: 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-s... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7C
NameName: 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile

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Chemical information

Composition
Formula: C28H27ClN4O3S / Number of atoms: 64 / Formula weight: 535.057 / Formal charge: 0
Others

7gnt

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GNT
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 12.01N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2CC)c1cncc2ccccc21
CACTVS 3.385CC[CH]1CN(C(=O)[C]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56
OpenEye OEToolkits 2.0.7CCC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1CN(C(=O)[C@@]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56
OpenEye OEToolkits 2.0.7CC[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6

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InChI

InChI 1.06InChI=1S/C28H27ClN4O3S/c1-2-21-15-33(25-13-31-12-19-5-3-4-6-23(19)25)26(34)28(21)17-32(14-20-7-8-22(29)11-24(20)28)37(35,36)18-27(16-30)9-10-27/h3-8,11-13,21H,2,9-10,14-15,17-18H2,1H3/t21-,28-/m0/s1

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InChIKey

InChI 1.06BPMHGPSPIBHHKD-KMRXNPHXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
OpenEye OEToolkits 2.0.71-[[(4~{S},4'~{R})-6-chloranyl-4'-ethyl-1'-isoquinolin-4-yl-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-7gnt:
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 MAT-POS-50a80394-2 (Mpro-P3054)

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