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- ChemComp-B47: methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: B47
NameName: methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate

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Chemical information

Composition
Formula: C20H23N5O3S / Number of atoms: 52 / Formula weight: 413.493 / Formal charge: 0
Others

3g7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G7B
History
Create componentFeb 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 10.04O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccccc3)c4
CACTVS 3.341COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(CC4)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(CC4)O

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InChI

InChI 1.03InChI=1S/C20H23N5O3S/c1-28-20(27)21-12-14-11-16(24-23-14)17-18(25-9-7-15(26)8-10-25)22-19(29-17)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10,12H2,1H3,(H,21,27)(H,23,24)

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InChIKey

InChI 1.03GFUMDRBVYNGSBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
OpenEye OEToolkits 1.5.0methyl N-[[5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methyl]carbamate

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PDB entries

Showing all 1 items

PDB-3g7b:
Staphylococcus aureus Gyrase B co-complex with METHYL ({5-[4-(4-HYDROXYPIPERIDIN-1-YL)-2-PHENYL-1,3-THIAZOL-5-YL]-1H-PYRAZOL-3-YL}METHYL)CARBAMATE inhibitor

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