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- ChemComp-VOY: (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: VOY
NameName: (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

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Chemical information

Composition
Formula: C31H30N8O3 / Number of atoms: 72 / Formula weight: 562.622 / Formal charge: 0
Others

7jxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: VOY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JXH
History
Create componentAug 31, 2020
Initial releaseSep 8, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N
CACTVS 3.385CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5

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SMILES CANONICAL

CACTVS 3.385CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5

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InChI

InChI 1.03InChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+

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InChIKey

InChI 1.03XBWYQGMQBNVPMF-VOTSOKGWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
OpenEye OEToolkits 2.0.7(~{E})-~{N}-[3-cyano-7-ethoxy-4-[[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide

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PDB entries

Showing all 1 items

PDB-7jxh:
HER2 in complex with JBJ-08-178-01

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