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- ChemComp-54B: 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 54B
NameName: 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea

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Chemical information

Composition
Formula: C26H26F3N9O3S / Number of atoms: 68 / Formula weight: 601.603 / Formal charge: 0
Others

5cjd
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 54B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CJD
History
Create componentJul 23, 2015
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=O)O6
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2N3C4CCC3CN(C4)C)C5=NNC(=O)O5)c6nc(cs6)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[C@H]5CC[C@@H]4CN(C)C5)C6=NNC(=O)O6
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2N3[C@@H]4CC[C@H]3CN(C4)C)C5=NNC(=O)O5)c6nc(cs6)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H26F3N9O3S/c1-3-30-24(39)34-20-7-17(23-33-19(12-42-23)26(27,28)29)18(9-31-20)16-6-13(22-35-36-25(40)41-22)8-32-21(16)38-14-4-5-15(38)11-37(2)10-14/h6-9,12,14-15H,3-5,10-11H2,1-2H3,(H,36,40)(H2,30,31,34,39)/t14-,15+

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InChIKey

InChI 1.03IDALGTCHRLCQSK-GASCZTMLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.21-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea

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PDB-5yig:
Crystal structure of Streptococcus pneumonia ParE with inhibitor

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