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- ChemComp-8IW: 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IW
NameName: 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C23H20N4O4 / Number of atoms: 51 / Formula weight: 416.429 / Formal charge: 0
Others

7w7y

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8IW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W7Y
History
Create componentDec 17, 2021
Initial releaseApr 27, 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

CACTVS 3.385COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc(c(cc4OC)O)C=O

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc(c(cc4OC)O)C=O

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InChI

InChI 1.03InChI=1S/C23H20N4O4/c1-27(2)23(30)15-4-13(8-24-9-15)14-5-18-19(11-26-22(18)25-10-14)17-6-16(12-28)20(29)7-21(17)31-3/h4-12,29H,1-3H3,(H,25,26)

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InChIKey

InChI 1.03JYBKYHQDAOGLCV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7w7y:
The crystal structure of human abl1 kinase domain in complex with ABL2-A5

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