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- ChemComp-W9X: [6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9X
NameName: [6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone

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Chemical information

Composition
Formula: C23H25N7O2 / Number of atoms: 57 / Formula weight: 431.49 / Formal charge: 0
Others

8wjy

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8WJY
History
Create componentSep 29, 2023
Initial releaseNov 22, 2023
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

CACTVS 3.385Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1n2c(c(c3c2nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1n2c(c(c3c2nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O

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InChI

InChI 1.06InChI=1S/C23H25N7O2/c1-12-5-6-17(31)13(2)20(12)30-21(24)18(19-22(30)27-15(4)14(3)26-19)23(32)28-9-10-29-16(11-28)7-8-25-29/h5-8,31H,9-11,24H2,1-4H3

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InChIKey

InChI 1.06BGGQMRVFAYRPSL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8wjy:
PKMYT1_Cocrystal_Cpd 4

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