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- ChemComp-63J: 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63J
NameName: 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide

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Chemical information

Composition
Formula: C26H24F3N7O3S / Number of atoms: 64 / Formula weight: 571.574 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63J / Ideal coordinates details: Corina
History
Create componentJan 19, 2016
Initial releaseAug 3, 2016
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 12.01C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O
CACTVS 3.385FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1
OpenEye OEToolkits 2.0.4c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1
OpenEye OEToolkits 2.0.4c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

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InChIKey

InChI 1.03PRAAPINBUWJLGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.4~{N}-[6-[4-[5-(2-pyridin-2-ylethanoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethyloxy)phenyl]ethanamide

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PDB entries

Showing all 2 items

PDB-5hl1:
Crystal structure of glutaminase C in complex with inhibitor CB-839

PDB-5jyo:
Allosteric inhibition of Kidney Isoform of Glutaminase

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