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- ChemComp-QW3: (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: QW3
NameName: (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

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Chemical information

Composition
Formula: C21H21N3O6 / Number of atoms: 51 / Formula weight: 411.408 / Formal charge: 0
Others

5sqw

Type: non-polymer / PDB classification: HETAIN / Three letter code: QW3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SQW
History
Create componentJun 14, 2022
Initial releaseJul 6, 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 12.01O=C(NC1CC1)Nc1ccc(c(O)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3O)NC(=O)NC4CC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3O)NC(=O)NC4CC4)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H21N3O6/c25-16-3-1-2-12-14(16)9-15(20(28)29)18(12)24-19(27)13-7-6-11(8-17(13)26)23-21(30)22-10-4-5-10/h1-3,6-8,10,15,18,25-26H,4-5,9H2,(H,24,27)(H,28,29)(H2,22,23,30)/t15-,18+/m1/s1

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InChIKey

InChI 1.03WXQXNCDNVPQRNY-QAPCUYQASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{R})-1-[[4-(cyclopropylcarbamoylamino)-2-oxidanyl-phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5sqw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers

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