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- ChemComp-4F5: N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(ter... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4F5
NameName: N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide

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Chemical information

Composition
Formula: C26H28N6O3S / Number of atoms: 64 / Formula weight: 504.604 / Formal charge: 0
Others

4yog

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4F5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YOG
History
Create componentMar 15, 2015
Initial releaseAug 5, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O
CACTVS 3.385CC(=O)Nc1ccc(cc1)N([CH](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)N(C(c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)N([C@H](c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3

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InChI

InChI 1.03InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1

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InChIKey

InChI 1.03PJMHAMNPKRDQBR-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
OpenEye OEToolkits 1.9.2(2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-tert-butyl-2-thiophen-3-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-4yog:
HKU4-3CLpro bound to non-covalent inhibitor 3B

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