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- ChemComp-7X8: 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7X8
NameName: 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide

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Chemical information

Composition
Formula: C18H14ClN5O3 / Number of atoms: 41 / Formula weight: 383.788 / Formal charge: 0
Others

2vx1

Type: non-polymer / Three letter code: 7X8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VX1
History
Create componentJun 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 10.04O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34
CACTVS 3.341NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)

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InChIKey

InChI 1.03ZVQZIVCQLFGXFZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
OpenEye OEToolkits 1.5.03-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzamide

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PDB entries

Showing all 1 items

PDB-2vx1:
ephB4 kinase domain inhibitor complex

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