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- ChemComp-CBP: 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: CBP
NameName: 2-{4-[4-(4-chloro-phenoxy)-benzenesulfonyl]-tetrahydro-pyran-4-yl}-N-hydroxy-acetamide

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Chemical information

Composition
Formula: C19H20ClNO6S / Number of atoms: 48 / Formula weight: 425.883 / Formal charge: 0
Others

1cxv

345

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBP / Model coordinates PDB-ID: 1CXV / Replaces: 345
History
Create componentSep 13, 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)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3
CACTVS 3.341ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.341ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

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InChIKey

InChI 1.03QOPFTBAEAJQKSY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide
OpenEye OEToolkits 1.5.02-[4-[4-(4-chlorophenoxy)phenyl]sulfonyloxan-4-yl]-N-hydroxy-ethanamide

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PDB entries

Showing all 2 items

PDB-1cxv:
STRUCTURE OF RECOMBINANT MOUSE COLLAGENASE-3 (MMP-13)

PDB-456c:
CRYSTAL STRUCTURE OF COLLAGENASE-3 (MMP-13) COMPLEXED TO A DIPHENYL-ETHER SULPHONE BASED HYDROXAMIC ACID

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