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- ChemComp-W7N: 5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dio... -

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Basic information

EntryDatabase: PDB chemical components / ID: W7N
NameName: 5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H19N3O6 / Number of atoms: 48 / Formula weight: 397.381 / Formal charge: 0
Others

3w7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W7N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W7N
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=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)NCCO)cc2cc3
CACTVS 3.370OCCNC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO

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SMILES CANONICAL

CACTVS 3.370OCCNC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO

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InChI

InChI 1.03InChI=1S/C20H19N3O6/c24-8-7-21-17(25)14-5-4-12-9-11(1-3-13(12)10-14)2-6-15-16(19(27)28)22-20(29)23-18(15)26/h1,3-5,9-10,24H,2,6-8H2,(H,21,25)(H,27,28)(H2,22,23,26,29)

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InChIKey

InChI 1.03ZZSICYUMJCEEMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.65-[2-[6-(2-hydroxyethylcarbamoyl)naphthalen-2-yl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w7n:
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-3-149

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