5U8

8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Created:	2015-12-02
Last modified:	2016-01-20

Find Related PDB Entry
1 entries where 5U8 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	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	17

2D diagram of 5U8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula	C₂₀ H₁₉ F N₆ O
Molecular Weight	378.403
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
SMILES	OpenEye OEToolkits	2.0.4	CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC=N3)Cc4ccc(cc4)F
Canonical SMILES	CACTVS	3.385	CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.4	CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC=N3)Cc4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C20H19FN6O/c1-26(11-14-2-4-16(21)5-3-14)9-7-15-10-25-27(12-15)19-18-17(6-8-22-19)20(28)24-13-23-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,24,28)
InChIKey	InChI	1.03	NLGUSOLKPNWPKR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3774747
PubChem	135567108, 112499936
ChEMBL	CHEMBL3774747

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.