Chemical Components in the PDB

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2J7 : Summary

Code

2J7

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
OpenEye OEToolkits 1.7.6 2-[[[6-[(2-hydroxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]phenol

Formula

C18 H18 N4 O2

Formal charge

0

Molecular weight

322.361 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

XTLGIBKGPXLOFA-UHFFFAOYSA-N
2J7

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-25

Last modified at

2013-12-13

Status

Released

Obsoleted

Not Assigned