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- ChemComp-IJK: (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: IJK
NameName: (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine

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Chemical information

Composition
Formula: C19H29N9 / Number of atoms: 57 / Formula weight: 383.494 / Formal charge: 0
Others

5sf6

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SF6
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 12.01Cn1nc(nc1CCc1nc(NC(C)C)c2nc(C)c(C)n2n1)N1CCCC1
CACTVS 3.385CC(C)Nc1nc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(nc(n2)CCc3nc(nn3C)N4CCCC4)NC(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Nc1nc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(nc(n2)CCc3nc(nn3C)N4CCCC4)NC(C)C)C

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InChI

InChI 1.03InChI=1S/C19H29N9/c1-12(2)20-17-18-21-13(3)14(4)28(18)24-15(22-17)8-9-16-23-19(25-26(16)5)27-10-6-7-11-27/h12H,6-11H2,1-5H3,(H,20,22,24)

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InChIKey

InChI 1.03QSNCXYJSYCNVBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine
OpenEye OEToolkits 2.0.76,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-~{N}-propan-2-yl-imidazo[2,1-f][1,2,4]triazin-4-amine

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PDB entries

Showing all 1 items

PDB-5sf6:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nn(c(n2)CCc4nn3c(nc(c3C)C)c(n4)NC(C)C)C, micromolar IC50=0.002775

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