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- ChemComp-W7Q: 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: W7Q
NameName: 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H23N3O6 / Number of atoms: 52 / Formula weight: 401.413 / Formal charge: 0
Others

3w7q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W7Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W7Q
History
Create componentMar 13, 2013
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C(=O)OC(C)(C)C)CC3
CACTVS 3.370CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H23N3O6/c1-20(2,3)29-19(28)23-9-8-12-10-11(5-7-14(12)23)4-6-13-15(17(25)26)21-18(27)22-16(13)24/h5,7,10H,4,6,8-9H2,1-3H3,(H,25,26)(H2,21,22,24,27)

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InChIKey

InChI 1.03LMLPIUXNXKWZHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.65-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w7q:
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-5-127

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