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- ChemComp-TZX: 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzox... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZX
NameName: 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine

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Chemical information

Composition
Formula: C26H29N3O4 / Number of atoms: 62 / Formula weight: 447.526 / Formal charge: 0
Others

8c7z

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C7Z
History
Create componentJan 18, 2023
Initial releaseFeb 1, 2023
External linksUniChem / ChemSpider / 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

CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)c2cncc-3c2CCOc4c3ccc(c4)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)c2cncc-3c2CCOc4c3ccc(c4)N5CCNCC5

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InChI

InChI 1.06InChI=1S/C26H29N3O4/c1-30-24-12-17(13-25(31-2)26(24)32-3)21-15-28-16-22-19(21)6-11-33-23-14-18(4-5-20(22)23)29-9-7-27-8-10-29/h4-5,12-16,27H,6-11H2,1-3H3

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InChIKey

InChI 1.06QFFKJPJEWNRMHC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c7z:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308

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