52D

pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

Created:	2009-01-20
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 52D 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	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of 52D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Systematic Name (OpenEye OEToolkits)	pyridin-4-yl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Formula	C₁₈ H₂₀ N₂ O₂
Molecular Weight	296.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccncc1)c3ccc(OCCN2CCCC2)cc3
SMILES	CACTVS	3.341	O=C(c1ccncc1)c2ccc(OCCN3CCCC3)cc2
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)c2ccncc2)OCCN3CCCC3
Canonical SMILES	CACTVS	3.341	O=C(c1ccncc1)c2ccc(OCCN3CCCC3)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)c2ccncc2)OCCN3CCCC3
InChI	InChI	1.03	InChI=1S/C18H20N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10H,1-2,11-14H2
InChIKey	InChI	1.03	AFGONOGEOHNVPG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44221318
ChEMBL	CHEMBL565599

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.