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Summary Geometry Related PDB entries

3Q1

Summary

Name:	6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine
Formula:	C15 H17 N7 O
Formal charge:	0
Formula weight:	311.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine
OpenEye OEToolkits	1.7.0	6-(2-azanyl-6-morpholin-4-yl-pyrimidin-4-yl)-2H-indazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N
SMILES_CANONICAL	CACTVS	3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC4
SMILES	CACTVS	3.370	Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3cc(nc(n3)N)N4CCOCC4)n[nH]c2N
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

222415

건을2024-07-10부터공개중

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