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- ChemComp-6WJ: 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WJ
NameName: 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

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Chemical information

Composition
Formula: C21H26N4O4S2 / Number of atoms: 57 / Formula weight: 462.586 / Formal charge: 0
Others

5lhb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LHB
History
Create componentJul 11, 2016
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / 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

OpenEye OEToolkits 2.0.6Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O

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SMILES CANONICAL

OpenEye OEToolkits 2.0.6Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O

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InChI

InChI 1.03InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3

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InChIKey

InChI 1.03CFFVPUNLEJMDHZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

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PDB entries

Showing all 1 items

PDB-5lhb:
POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017262

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