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- ChemComp-WQO: (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: WQO
NameName: (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid

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Chemical information

Composition
Formula: C17H15NO5 / Number of atoms: 38 / Formula weight: 313.305 / Formal charge: 0
Others

8ers

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ERS
History
Create componentOct 13, 2022
Initial releaseNov 9, 2022
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

ACDLabs 12.01Nc1ccc(c(O)c1)C(=O)OC1c2ccccc2CC1C(=O)O
CACTVS 3.385Nc1ccc(c(O)c1)C(=O)O[CH]2[CH](Cc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(c(O)c1)C(=O)O[C@@H]2[C@H](Cc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3O)N)C(=O)O

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InChI

InChI 1.06InChI=1S/C17H15NO5/c18-10-5-6-12(14(19)8-10)17(22)23-15-11-4-2-1-3-9(11)7-13(15)16(20)21/h1-6,8,13,15,19H,7,18H2,(H,20,21)/t13-,15-/m0/s1

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InChIKey

InChI 1.06DWGIEIVAFVJIQU-ZFWWWQNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-1-(4-azanyl-2-oxidanyl-phenyl)carbonyloxy-2,3-dihydro-1~{H}-indene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-8ers:
PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer

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