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- ChemComp-QL6: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QL6
NameName: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C21H20N4O4 / Number of atoms: 49 / Formula weight: 392.408 / Formal charge: 0
Others

5sq6

Type: non-polymer / PDB classification: HETAIN / Three letter code: QL6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SQ6
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(cc1)C(=O)NCc1c2ccccc2[NH]c1C(=O)O
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4

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InChI

InChI 1.03InChI=1S/C21H20N4O4/c26-19(12-5-7-13(8-6-12)23-21(29)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)25-18(16)20(27)28/h1-8,14,25H,9-11H2,(H,22,26)(H,27,28)(H2,23,24,29)

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InChIKey

InChI 1.03IKFUIKKYPURVDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.73-[[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]methyl]-1~{H}-indole-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5sq6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406

PDB-7gz7:
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000131-001

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