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- ChemComp-MZJ: 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZJ
NameName: 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
Synonyms: Evobrutinib

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Chemical information

Composition
Formula: C25H27N5O2 / Number of atoms: 59 / Formula weight: 429.514 / Formal charge: 0
Others

6omu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OMU
History
Create componentApr 24, 2019
Modify synonymsApr 25, 2019
Initial releaseAug 14, 2019
Modify synonymsJun 5, 2020
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 12.01n1c(c(c(nc1)N)c2ccc(cc2)Oc3ccccc3)NCC4CCN(C(=O)[C@H]=C)CC4
CACTVS 3.385Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 2.0.7C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 2.0.7C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4

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InChI

InChI 1.03InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)

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InChIKey

InChI 1.03QUIWHXQETADMGN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits 2.0.71-[4-[[[6-azanyl-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-6omu:
Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib

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