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- ChemComp-R30: N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: R30
NameName: N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide

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Chemical information

Composition
Formula: C22H21N5O2S / Number of atoms: 51 / Formula weight: 419.499 / Formal charge: 0
Others

4ylu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YLU
History
Create componentMar 6, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / PubChem / ZINC / 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 12.01O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
CACTVS 3.385CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 1.9.2CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 1.9.2CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

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InChI

InChI 1.03InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)

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InChIKey

InChI 1.03TWIVXCFEBRGEKY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
OpenEye OEToolkits 1.9.2N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]propanamide

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PDB entries

Showing all 2 items

PDB-4ylu:
X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor

PDB-7gd4:
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 ALP-POS-c59291d4-2 (Mpro-x10871)

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