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- ChemComp-IFE: (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFE
NameName: (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine

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Chemical information

Composition
Formula: C15H16ClN7 / Number of atoms: 39 / Formula weight: 329.787 / Formal charge: 0
Others

5sei

Type: non-polymer / PDB classification: HETAIN / Three letter code: IFE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEI
History
Create componentJan 25, 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 12.01Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3)Cl

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InChI

InChI 1.03InChI=1S/C15H16ClN7/c1-21-13(18-15(20-21)22-8-2-3-9-22)7-5-12-17-14-6-4-11(16)10-23(14)19-12/h4-7,10H,2-3,8-9H2,1H3

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InChIKey

InChI 1.03PUNKGEQWLHDUQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine
OpenEye OEToolkits 2.0.76-chloranyl-2-[(~{E})-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine

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PDB entries

Showing all 1 items

PDB-5sei:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(n(nc1N2CCCC2)C)\\C=C\\c3nn4c(n3)ccc(c4)Cl, micromolar IC50=0.130486

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