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- ChemComp-5ZB: (2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5ZB
NameName: (2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C27H26N4O2 / Number of atoms: 59 / Formula weight: 438.521 / Formal charge: 0
Others

7rn0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5ZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RN0
History
Create componentJul 29, 2021
Initial releaseAug 11, 2021
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(=O)N(c1ccc(cc1)n1cccc1)C(c1cccnc1)C(=O)NC(C)c1ccccc1
CACTVS 3.385C[CH](NC(=O)[CH](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)n4cccc4)C(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@H](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)n4cccc4)C(=O)C

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InChI

InChI 1.03InChI=1S/C27H26N4O2/c1-20(22-9-4-3-5-10-22)29-27(33)26(23-11-8-16-28-19-23)31(21(2)32)25-14-12-24(13-15-25)30-17-6-7-18-30/h3-20,26H,1-2H3,(H,29,33)/t20-,26+/m0/s1

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InChIKey

InChI 1.03JHNKYRWLHFZNLP-RXFWQSSRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[ethanoyl-(4-pyrrol-1-ylphenyl)amino]-~{N}-[(1~{S})-1-phenylethyl]-2-pyridin-3-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-7rn0:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-57-3R

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