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- ChemComp-N25: 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: N25
NameName: 1,3-bis-(4-methoxy-benzenesulfonyl)-5,5-dimethyl-hexahydro-pyrimidine-2-carboxylic acid hydroxyamide

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Chemical information

Composition
Formula: C21H27N3O8S2 / Number of atoms: 61 / Formula weight: 513.584 / Formal charge: 0
Others

1bqo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N25 / Model coordinates PDB-ID: 1BQO
History
Create componentJul 8, 1999
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 10.04O=S(=O)(c1ccc(OC)cc1)N2C(N(CC(C)(C2)C)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0CC1(CN(C(N(C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0CC1(C[N@](C([N@](C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C

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InChI

InChI 1.03InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)

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InChIKey

InChI 1.03MCSWSPNUKWMZHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide
OpenEye OEToolkits 1.5.0(1R,3S)-N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1bqo:
DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS

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