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- ChemComp-IQJ: N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IQJ
NameName: N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C18H18N6O3S / Number of atoms: 46 / Formula weight: 398.439 / Formal charge: 0
Others

5sfx

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFX
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
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 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
OpenEye OEToolkits 2.0.7CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
OpenEye OEToolkits 2.0.7CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4

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InChI

InChI 1.03InChI=1S/C18H18N6O3S/c1-10(25)20-18-22-13-8-11(4-5-14(13)28-18)21-16(26)15-12(9-19-23(15)2)17(27)24-6-3-7-24/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,26)(H,20,22,25)

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InChIKey

InChI 1.03UCYBJNHBSXSKDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidin-1-ylcarbonyl)-2-methyl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfx:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc3ccc4c(c3)nc(s4)NC(C)=O)=O)C, micromolar IC50=0.012183

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