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- ChemComp-91Y: 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91Y
NameName: 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C21H24N4O2 / Number of atoms: 51 / Formula weight: 364.441 / Formal charge: 0
Others

5vad

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VAD
History
Create componentMar 28, 2017
Initial releaseMay 31, 2017
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01N(c3c(C(=O)NC2Cc1c(cccc1)C2)nccn3)C(C4CCCCC4)=O
CACTVS 3.385O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C21H24N4O2/c26-20(14-6-2-1-3-7-14)25-19-18(22-10-11-23-19)21(27)24-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-11,14,17H,1-3,6-7,12-13H2,(H,24,27)(H,23,25,26)

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InChIKey

InChI 1.03OOCYBEPYZJOAIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.63-(cyclohexylcarbonylamino)-~{N}-(2,3-dihydro-1~{H}-inden-2-yl)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5vad:
Crystal structure of human Prolyl-tRNA synthetase (PRS) in complex with inhibitor

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