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- ChemComp-8OA: (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8OA
NameName: (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide

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Chemical information

Composition
Formula: C25H28N4O4S / Number of atoms: 62 / Formula weight: 480.579 / Formal charge: 0
Others

5uwm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8OA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UWM
History
Create componentFeb 22, 2017
Modify formulaFeb 24, 2017
Initial releaseJul 12, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C
CACTVS 3.385CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
OpenEye OEToolkits 2.0.6CC(C)[C@H](C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3

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InChI

InChI 1.03InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1

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InChIKey

InChI 1.03AHTVZGHNJWEFAC-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-D-valinamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{R})-3-methyl-1-(methylamino)-1-oxidanylidene-butan-2-yl]-5-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5uwm:
Matrix metalloproteinase-13 complexed with selective inhibitor compound (R)-17a

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