J2V

N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide

Created:	2018-08-06
Last modified:	2018-10-31

Find Related PDB Entry
2 entries where J2V 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	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	22

2D diagram of J2V

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[3-(6-methoxypyridin-3-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide
Formula	C₂₀ H₁₇ N₅ O₂
Molecular Weight	359.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC
SMILES	CACTVS	3.385	COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC
InChI	InChI	1.03	InChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
InChIKey	InChI	1.03	XODSKPZUYKGNMW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4279160
PubChem	121411874
ChEMBL	CHEMBL4279160

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.