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- ChemComp-23H: N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 23H
NameName: N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide

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Chemical information

Composition
Formula: C28H33N7O3 / Number of atoms: 71 / Formula weight: 515.607 / Formal charge: 0
Others

4mds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 23H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MDS
History
Create componentAug 26, 2013
Initial releaseOct 2, 2013
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C
CACTVS 3.385CCC(C)(C)NC(=O)[CH](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C
OpenEye OEToolkits 1.7.6CCC(C)(C)NC(=O)C(c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3

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SMILES CANONICAL

CACTVS 3.385CCC(C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C
OpenEye OEToolkits 1.7.6CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3

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InChI

InChI 1.03InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1

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InChIKey

InChI 1.03BCIIGGMNYNWRQK-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
OpenEye OEToolkits 1.7.6(2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-4mds:
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding

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