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- ChemComp-8O7: N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8O7
NameName: N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami
Synonyms: N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfon

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Chemical information

Composition
Formula: C22H24N4O3S2 / Number of atoms: 55 / Formula weight: 456.581 / Formal charge: 0
Others

5uwn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8O7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UWN
History
Create componentFeb 22, 2017
Modify formulaFeb 24, 2017
Modify nameFeb 24, 2017
Initial releaseJul 12, 2017
Modify synonymsJun 5, 2020
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 12.01C(N)CNS(=O)(c1ccc(cc1)c2ccc(cc2)CSC4=NC=3CCCC=3C(N4)=O)=O
CACTVS 3.385NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(cc4)S(=O)(=O)NCCN

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SMILES CANONICAL

CACTVS 3.385NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(cc4)S(=O)(=O)NCCN

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InChI

InChI 1.03InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27)

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InChIKey

InChI 1.03YDCCHZDGDMSTQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfonamide
OpenEye OEToolkits 2.0.6~{N}-(2-azanylethyl)-4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5uwn:
Matrix metalloproteinase-13 complexed with selective inhibitor compound 10d

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