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- ChemComp-MKH: 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: MKH
NameName: 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C24H27N3O5S / Number of atoms: 60 / Formula weight: 469.553 / Formal charge: 0
Others

3ara

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ARA
History
Create componentNov 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=S(=O)(N3C(C(O)(c1ccccc1)c2ccccc2)CCC3)CCCN4C=CC(=O)NC4=O
CACTVS 3.370OC([CH]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)(C3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O)O

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SMILES CANONICAL

CACTVS 3.370OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)([C@H]3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O)O

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InChI

InChI 1.03InChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/m1/s1

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InChIKey

InChI 1.03NBGXNYZRJDHHHU-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.01-[3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione

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PDB entries

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PDB-3ara:
Discovery of Novel Uracil Derivatives as Potent Human dUTPase Inhibitors

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