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- ChemComp-8OM: (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8OM
NameName: (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid

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Chemical information

Composition
Formula: C25H27N3O5S2 / Number of atoms: 62 / Formula weight: 513.629 / Formal charge: 0
Others

5uwk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8OM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UWK
History
Create componentFeb 22, 2017
Modify formulaFeb 24, 2017
Initial releaseJul 12, 2017
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 12.01c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O
CACTVS 3.385CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3

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InChI

InChI 1.03InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1

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InChIKey

InChI 1.03GPMDDUDPGNYEJM-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine
OpenEye OEToolkits 2.0.6(2~{S})-3-methyl-2-[[4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]phenyl]sulfonylamino]butanoic acid

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PDB entries

Showing all 1 items

PDB-5uwk:
Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a

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