1RU

7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine

Created:	2013-05-10
Last modified:	2014-04-30

Find Related PDB Entry
1 entries where 1RU 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	55
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	21

2D diagram of 1RU

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
Systematic Name (OpenEye OEToolkits)	7-[(1R)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-3-(1-piperidin-4-ylpyrazol-4-yl)furo[3,2-c]pyridin-6-amine
Formula	C₂₃ H₂₂ Cl₂ F N₅ O₂
Molecular Weight	490.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C
SMILES	CACTVS	3.370	C[CH](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
Canonical SMILES	CACTVS	3.370	C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
InChI	InChI	1.03	InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1
InChIKey	InChI	1.03	RFKWZWJQRQCLJF-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	44194115
ChEMBL	CHEMBL2401813

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.