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

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1 entries where A1H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	11

2D diagram of A1H

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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 data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

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 Molidustat sodium
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.