3Q1

6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine

Created:	2011-01-18
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 3Q1 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	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

2D diagram of 3Q1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine
Systematic Name (OpenEye OEToolkits)	6-(2-azanyl-6-morpholin-4-yl-pyrimidin-4-yl)-2H-indazol-3-amine
Formula	C₁₅ H₁₇ N₇ O
Molecular Weight	311.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N
SMILES	CACTVS	3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC4
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3cc(nc(n3)N)N4CCOCC4)n[nH]c2N
Canonical SMILES	CACTVS	3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC4
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3cc(nc(n3)N)N4CCOCC4)n[nH]c2N
InChI	InChI	1.03	InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
InChIKey	InChI	1.03	IBSXLFOFZRSWEZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46214653
ChEMBL	CHEMBL1614772

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.