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- ChemComp-16T: 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 16T
NameName: 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C22H22ClN3O6S / Number of atoms: 55 / Formula weight: 491.945 / Formal charge: 0
Others

4hld

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HLD
History
Create componentOct 23, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
CACTVS 3.370CC1=CN([CH]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O

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SMILES CANONICAL

CACTVS 3.370CC1=CN([C@H]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O

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InChI

InChI 1.03InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1

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InChIKey

InChI 1.03IDMZBDJWQBWWLK-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.61-[(3S)-1-[3-(3-chloranylphenoxy)-4-oxidanyl-phenyl]sulfonylpiperidin-3-yl]-5-methyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4hld:
Sulfonylpiperidines as Novel, Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase (TMK): Compound 11

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