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- ChemComp-H6J: N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6J
NameName: N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine

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Chemical information

Composition
Formula: C19H24N6O4S / Number of atoms: 54 / Formula weight: 432.497 / Formal charge: 0
Others

6dq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQ6
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(CCN1S([C@H]=C)(=O)=O)c3cc(NCCC(=O)O)nc(c2ccccn2)n3
CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)[S](=O)(=O)C=C
OpenEye OEToolkits 2.0.6C=CS(=O)(=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)[S](=O)(=O)C=C
OpenEye OEToolkits 2.0.6C=CS(=O)(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23)

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InChIKey

InChI 1.03CPNWZGJHUIZVEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
OpenEye OEToolkits 2.0.63-[[6-(4-ethenylsulfonyl-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-6dq6:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic acid

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