K9L

(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine

Created:	2014-10-21
Last modified:	2014-12-24

Find Related PDB Entry
1 entries where K9L 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	45
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	17

2D diagram of K9L

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
Systematic Name (OpenEye OEToolkits)	(1S,2S)-2-[(3-fluorophenyl)methyl]-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]cyclopropan-1-amine
Formula	C₁₉ H₂₀ F N₅
Molecular Weight	337.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
SMILES	CACTVS	3.385	Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4ccnc4
Canonical SMILES	CACTVS	3.385	Fc1cccc(C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4
InChI	InChI	1.03	InChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m0/s1
InChIKey	InChI	1.03	CYEVFFVOLRMDHH-YJBOKZPZSA-N

Related Resource References

Resource Name	Reference
PubChem	118730387
ChEMBL	CHEMBL3547162

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.