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- ChemComp-IWN: 4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IWN
NameName: 4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C19H18N6O2 / Number of atoms: 45 / Formula weight: 362.385 / Formal charge: 0
Others

5sgd

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGD
History
Create componentFeb 1, 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 12.01COCc1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
CACTVS 3.385COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)COC)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)COC)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C19H18N6O2/c1-24-17(14(11-20-24)12-27-2)19(26)21-15-8-9-25-16(10-15)22-18(23-25)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,26)

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InChIKey

InChI 1.03XEUXRKFQXNOHIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-(methoxymethyl)-2-methyl-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sgd:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(c(c(COC)cn1)C(=O)Nc3cc2nc(nn2cc3)c4ccccc4)C, micromolar IC50=0.01444

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