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- ChemComp-K0I: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: K0I
NameName: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Synonyms: 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

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Chemical information

Composition
Formula: C22H23N5O2 / Number of atoms: 52 / Formula weight: 389.45 / Formal charge: 0
Others

4ask

URY

Type: non-polymer / PDB classification: HETAIN / Three letter code: K0I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ASK / Replaces: URY
History
Create componentMay 1, 2012
Modify descriptorSep 5, 2014
Other modificationJan 13, 2016
Modify synonymsMar 13, 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 12.01O=C(O)CCNc2nc(c1ncccc1)nc(c2)N3CCc4c(CC3)cccc4
CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCC(=O)O

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InChI

InChI 1.03InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)

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InChIKey

InChI 1.03AVZCPICCWKMZDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine
OpenEye OEToolkits 1.7.63-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid

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PDB entries

Showing all 5 items

PDB-3zpo:
Crystal structure of JmjC domain of human histone demethylase UTY with bound GSK J1

PDB-4ask:
CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1

PDB-5fpu:
Crystal structure of human JARID1B in complex with GSKJ1

PDB-6dq4:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1

PDB-6g8f:
Crystal structure of UTX complexed with GSK-J1

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