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- ChemComp-RY6: (1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-inden... -

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Basic information

EntryDatabase: PDB chemical components / ID: RY6
NameName: (1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

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Chemical information

Composition
Formula: C18H17N3O5 / Number of atoms: 43 / Formula weight: 355.345 / Formal charge: 0
Others

5spa

Type: non-polymer / PDB classification: HETAIN / Three letter code: RY6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPA
History
Create componentJun 23, 2022
Initial releaseJul 13, 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 12.01NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
CACTVS 3.385NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)N)C(=O)O

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InChI

InChI 1.06InChI=1S/C18H17N3O5/c19-18(26)20-10-6-4-9(5-7-10)16(23)21-15-11-2-1-3-14(22)12(11)8-13(15)17(24)25/h1-7,13,15,22H,8H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-,15+/m0/s1

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InChIKey

InChI 1.06UYUBQOHPPHHZPI-DZGCQCFKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5spa:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers

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