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- ChemComp-WJL: 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJL
NameName: 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C20H20N6O / Number of atoms: 47 / Formula weight: 360.412 / Formal charge: 0
Others

8p1t

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P1T
History
Create componentMay 16, 2023
Initial releaseAug 30, 2023
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5
OpenEye OEToolkits 2.0.7CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)cn[nH]5

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SMILES CANONICAL

CACTVS 3.385CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5
OpenEye OEToolkits 2.0.7CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)cn[nH]5

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InChI

InChI 1.06InChI=1S/C20H20N6O/c1-11(2)26-19-16(10-22-26)15(8-18(24-19)12-3-4-12)20(27)23-14-5-6-17-13(7-14)9-21-25-17/h5-12H,3-4H2,1-2H3,(H,21,25)(H,23,27)

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InChIKey

InChI 1.06PXRSIUNAVCSATM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8p1t:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470

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