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- ChemComp-S2I: 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: S2I
NameName: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol

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Chemical information

Composition
Formula: C22H25N5O / Number of atoms: 53 / Formula weight: 375.467 / Formal charge: 0
Others

5a1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S2I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A1L
History
Create componentMay 1, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCCO

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SMILES CANONICAL

CACTVS 3.385OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCCO

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InChI

InChI 1.03InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26)

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InChIKey

InChI 1.03XLIJLZCIQJERJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol

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PDB entries

Showing all 1 items

PDB-5a1l:
Crystal structure of JmjC domain of human histone demethylase UTY with S21056a

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