J2M

N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide

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

Find Related PDB Entry
1 entries where J2M 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	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of J2M

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[3-(6-fluoranylpyridin-3-yl)-4-oxidanylidene-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl]ethanamide
Formula	C₁₉ H₁₆ F N₅ O₂
Molecular Weight	365.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1CCc4c(C1=O)c(c2cnc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4
SMILES	CACTVS	3.385	CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F
Canonical SMILES	CACTVS	3.385	CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F
InChI	InChI	1.03	InChI=1S/C19H16FN5O2/c1-10(26)24-15-8-11(4-6-21-15)18-16(12-2-3-14(20)23-9-12)17-13(25-18)5-7-22-19(17)27/h2-4,6,8-9,25H,5,7H2,1H3,(H,22,27)(H,21,24,26)
InChIKey	InChI	1.03	TVFRIMALFOJAAL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134821987

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.