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- ChemComp-IQV: (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: IQV
NameName: (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine

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Chemical information

Composition
Formula: C15H15N9 / Number of atoms: 39 / Formula weight: 321.34 / Formal charge: 0
Others

5sfy

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFY
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 12.01Cc1ncc(C)n2nc(nc12)/C=C/c1nc(nn1C)c1c[NH]nc1
CACTVS 3.385Cn1nc(nc1C=Cc2nn3c(C)cnc(C)c3n2)c4c[nH]nc4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)C=Cc3nc(nn3C)c4c[nH]nc4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1/C=C/c2nn3c(C)cnc(C)c3n2)c4c[nH]nc4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)/C=C/c3nc(nn3C)c4c[nH]nc4)C

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InChI

InChI 1.03InChI=1S/C15H15N9/c1-9-6-16-10(2)15-19-12(21-24(9)15)4-5-13-20-14(22-23(13)3)11-7-17-18-8-11/h4-8H,1-3H3,(H,17,18)

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InChIKey

InChI 1.03GXJIFDOCCFNCBK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits 2.0.75,8-dimethyl-2-[(~{E})-2-[2-methyl-5-(1~{H}-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine

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PDB entries

Showing all 1 items

PDB-5sfy:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(c1nc(nn1c(c2)C)\\C=C\\c3nc(nn3C)c4c[nH]nc4)C, micromolar IC50=0.22176

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