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- ChemComp-UL2: N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydroben... -

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Basic information

EntryDatabase: PDB chemical components / ID: UL2
NameName: N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide
Synonyms: ~{N}-[(1~{S},2~{R})-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-5-carboxamide; N-[(1S,2R)-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3H- ...Synonyms: ~{N}-[(1~{S},2~{R})-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-5-carboxamide; N-[(1S,2R)-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3H-1,3-benzoxazole-5-carboxamide

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Chemical information

Composition
Formula: C20H22N2O4 / Number of atoms: 48 / Formula weight: 354.4 / Formal charge: 0
Others

7npk

Type: non-polymer / PDB classification: HETAIN / Three letter code: UL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NPK
History
Create componentMar 1, 2021
Initial releaseApr 7, 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

CACTVS 3.385CCC[CH](NC(=O)c1ccc2OC(=O)Nc2c1)[CH](O)c3ccccc3C
OpenEye OEToolkits 2.0.7CCCC(C(c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](NC(=O)c1ccc2OC(=O)Nc2c1)[C@@H](O)c3ccccc3C
OpenEye OEToolkits 2.0.7CCC[C@H]([C@H](c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3

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InChI

InChI 1.03InChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1

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InChIKey

InChI 1.03SNFRXTGIONJORR-QAPCUYQASA-N

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PDB entries

Showing all 1 items

PDB-7npk:
ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3

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