A1H

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one

Created:	2017-08-09
Last modified:	2017-10-18

Find Related PDB Entry
1 entries where A1H 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	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	11

2D diagram of A1H

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)	2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
Formula	C₁₃ H₁₄ N₈ O₂
Molecular Weight	314.303
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4
Canonical SMILES	CACTVS	3.385	O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4
InChI	InChI	1.03	InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKey	InChI	1.03	IJMBOKOTALXLKS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB15642
Name	Molidustat
Groups	investigational
Description	Molidustat is under investigation in clinical trial NCT03350321 (A Study of Molidustat for Correction of Renal Anemia in Non-dialysis Subjects).
Synonyms	Molidustat sodium Molidustat
CAS number	1154028-82-6

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3646118
PubChem	59603622
ChEMBL	CHEMBL3991036, CHEMBL3646118

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.