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- ChemComp-B46: prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: B46
NameName: prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate

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Chemical information

Composition
Formula: C21H22N6O2S / Number of atoms: 52 / Formula weight: 422.503 / Formal charge: 0
Others

3g7e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G7E
History
Create componentFeb 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4
CACTVS 3.341O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C
OpenEye OEToolkits 1.5.0C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.341O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C
OpenEye OEToolkits 1.5.0C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4

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InChI

InChI 1.03InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)

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InChIKey

InChI 1.03DJDJEDRAXXHMHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
OpenEye OEToolkits 1.5.0prop-2-ynyl N-[[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl]carbamate

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PDB entries

Showing all 1 items

PDB-3g7e:
Crystal structure of E. coli Gyrase B co-complexed with PROP-2-YN-1-YL {[5-(4-PIPERIDIN-1-YL-2-PYRIDIN-3-YL-1,3-THIAZOL-5-YL)-1H-PYRAZOL-3-YL]METHYL}CARBAMATE inhibitor

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