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- ChemComp-2IJ: 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IJ
NameName: 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H24N4O3 / Number of atoms: 55 / Formula weight: 416.472 / Formal charge: 0
Others

7r61

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2IJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R61
History
Create componentJun 29, 2021
Modify leaving atom flagJun 29, 2021
Initial releaseOct 6, 2021
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

ACDLabs 12.01N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
CACTVS 3.385NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[CH]4CCCN(C4)C=N
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)Oc3c(cc(cn3)C4CCCN(C4)C=N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N
OpenEye OEToolkits 2.0.7[H]/N=C\N1CCC[C@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1

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InChIKey

InChI 1.03CLMOAHOTUBCRAU-GGMUZDTOSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.75-[(3~{S})-1-(iminomethyl)piperidin-3-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7r61:
BTK in complex with 25A

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