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- ChemComp-2J7: 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 2J7
NameName: 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol

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Chemical information

Composition
Formula: C18H18N4O2 / Number of atoms: 42 / Formula weight: 322.361 / Formal charge: 0
Others

4nbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2J7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NBN
History
Create componentOct 25, 2013
Initial releaseDec 18, 2013
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

ACDLabs 12.01n2c(NCc1ccccc1O)cc(nc2)NCc3ccccc3O
CACTVS 3.385Oc1ccccc1CNc2cc(NCc3ccccc3O)ncn2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CNc2cc(ncn2)NCc3ccccc3O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1CNc2cc(NCc3ccccc3O)ncn2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CNc2cc(ncn2)NCc3ccccc3O)O

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InChI

InChI 1.03InChI=1S/C18H18N4O2/c23-15-7-3-1-5-13(15)10-19-17-9-18(22-12-21-17)20-11-14-6-2-4-8-16(14)24/h1-9,12,23-24H,10-11H2,(H2,19,20,21,22)

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InChIKey

InChI 1.03XTLGIBKGPXLOFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
OpenEye OEToolkits 1.7.62-[[[6-[(2-hydroxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-4nbn:
Tailoring Small Molecules for an Allosteric Site on Procaspase-6

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