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Summary Geometry Related PDB entries

6K5

Summary

Name:	[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
Formula:	C18 H21 Cl F3 N7 O2
Formal charge:	0
Formula weight:	459.853 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
OpenEye OEToolkits	2.0.4	[1-[4-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(chloromethyl)azetidin-3-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(c1c(cnc(c1)N)c2nc(nc(n2)N3CC(C3)(CCl)CO)N4CCOCC4)(F)F
InChI	InChI	1.03	InChI=1S/C18H21ClF3N7O2/c19-7-17(10-30)8-29(9-17)16-26-14(25-15(27-16)28-1-3-31-4-2-28)11-6-24-13(23)5-12(11)18(20,21)22/h5-6,30H,1-4,7-10H2,(H2,23,24)
InChIKey	InChI	1.03	LKZNXFAHMCIKNB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILES	CACTVS	3.385	Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.4	c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F

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건을2024-07-10부터공개중

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