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- ChemComp-H6G: N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6G
NameName: N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine

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Chemical information

Composition
Formula: C20H24N6O3 / Number of atoms: 53 / Formula weight: 396.443 / Formal charge: 0
Others

6dq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQ5
History
Create componentJun 11, 2018
Initial releaseNov 21, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 12.01C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(=O)O)nc(n2)c3ccccn3
CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)

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InChIKey

InChI 1.03GQZPLTPYSQYTFB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
OpenEye OEToolkits 2.0.63-[[6-(4-prop-2-enoyl-1,4-diazepan-1-yl)-2-pyridin-2-yl-pyrimidin-4-yl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-6dq5:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 i.e. 3-((6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

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