5UB

8-(1,3-thiazol-4-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 5UB 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	22
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	11

2D diagram of 5UB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula	C₁₀ H₆ N₄ O S
Molecular Weight	230.246
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1NC=Nc2c1ccnc2c3cscn3
SMILES	OpenEye OEToolkits	2.0.4	c1cnc(c2c1C(=O)NC=N2)c3cscn3
Canonical SMILES	CACTVS	3.385	O=C1NC=Nc2c1ccnc2c3cscn3
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cnc(c2c1C(=O)NC=N2)c3cscn3
InChI	InChI	1.03	InChI=1S/C10H6N4OS/c15-10-6-1-2-11-9(7-3-16-5-14-7)8(6)12-4-13-10/h1-5H,(H,12,13,15)
InChIKey	InChI	1.03	OBJLYJZXQQXIFV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3775636
PubChem	112499935, 135567107
ChEMBL	CHEMBL3775636

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.