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- ChemComp-UKZ: N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: UKZ
NameName: N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide
Synonyms: ~{N}-[(1~{S},2~{R})-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide; N-[(1S,2R)-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2- ...Synonyms: ~{N}-[(1~{S},2~{R})-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide; N-[(1S,2R)-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide

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Chemical information

Composition
Formula: C21H23ClN2O3 / Number of atoms: 50 / Formula weight: 386.872 / Formal charge: 0
Others

7npl

Type: non-polymer / PDB classification: HETAIN / Three letter code: UKZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NPL
History
Create componentMar 1, 2021
Initial releaseApr 7, 2021
External linksUniChem / ChemSpider / 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)c1cccc2NC(=O)Cc12)[CH](O)c3cccc(Cl)c3C
OpenEye OEToolkits 2.0.7CCCC(C(c1cccc(c1C)Cl)O)NC(=O)c2cccc3c2CC(=O)N3

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(Cl)c3C
OpenEye OEToolkits 2.0.7CCC[C@H]([C@H](c1cccc(c1C)Cl)O)NC(=O)c2cccc3c2CC(=O)N3

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InChI

InChI 1.03InChI=1S/C21H23ClN2O3/c1-3-6-18(20(26)13-7-4-9-16(22)12(13)2)24-21(27)14-8-5-10-17-15(14)11-19(25)23-17/h4-5,7-10,18,20,26H,3,6,11H2,1-2H3,(H,23,25)(H,24,27)/t18-,20+/m1/s1

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InChIKey

InChI 1.03MQQHOEONXLJMLA-QUCCMNQESA-N

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PDB entries

Showing all 1 items

PDB-7npl:
ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11

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