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- ChemComp-4F4: N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4F4
NameName: N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide

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Chemical information

Composition
Formula: C24H19N5O2S2 / Number of atoms: 52 / Formula weight: 473.57 / Formal charge: 0
Others

4yoi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4F4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YOI
History
Create componentMar 15, 2015
Initial releaseAug 5, 2015
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(cccc3)nn4)Cc5cscc5
CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)c5sccc5)cc4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)c5cccs5

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InChI

InChI 1.03InChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)

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InChIKey

InChI 1.03HQQZSZFMWLZVJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4yoi:
Structure of HKU4 3CLpro bound to non-covalent inhibitor 1A

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