6XM

8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate

Created:	2016-07-15
Last modified:	2018-02-27

Find Related PDB Entry
1 entries where 6XM is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	1
Bond Count	79
Aromatic Bond Count	18

2D diagram of 6XM

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate
Formula	C₃₁ H₃₄ N₄ O₃
Molecular Weight	510.627
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH](c34)c56
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c3c(c1)N(c4cccc5c4C3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8
Canonical SMILES	CACTVS	3.385	C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[C@@H](c34)c56
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c3c(c1)N(c4cccc5c4C3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8
InChI	InChI	1.03	InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2
InChIKey	InChI	1.03	JDODSALIMITEDK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348543

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.