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- ChemComp-QVX: (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QVX
NameName: (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

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Chemical information

Composition
Formula: C22H19N3O4 / Number of atoms: 48 / Formula weight: 389.404 / Formal charge: 0
Others

5sqv

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SQV
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(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(cc1)Nc1cccnc1
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nc4cccnc4)cc3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H19N3O4/c26-19-5-1-4-16-17(19)11-18(22(28)29)20(16)25-21(27)13-6-8-14(9-7-13)24-15-3-2-10-23-12-15/h1-10,12,18,20,24,26H,11H2,(H,25,27)(H,28,29)/t18-,20+/m0/s1

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InChIKey

InChI 1.03PYDRNAYFUJBXAX-AZUAARDMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{S},2~{S})-4-oxidanyl-1-[[4-(pyridin-3-ylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5sqv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer

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