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- ChemComp-ODJ: N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ODJ
NameName: N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide

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Chemical information

Composition
Formula: C25H22N6O3 / Number of atoms: 56 / Formula weight: 454.481 / Formal charge: 0
Others

6pdj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ODJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PDJ
History
Create componentJun 21, 2019
Initial releaseOct 9, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c4cc5c(C(Nc3ccc(NC(c2c1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4
CACTVS 3.385COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)c4c5ccccc5n(n4)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)c4c5ccccc5n(n4)C

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InChI

InChI 1.03InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)

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InChIKey

InChI 1.03LXWXQRLCBZDGSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-[(6-methoxypyrazolo[1,5-a]pyridin-3-yl)carbonylamino]-3-methyl-phenyl]-1-methyl-indazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6pdj:
Tyrosine-protein kinase LCK bound to Compound 11

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