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Summary Geometry Related PDB entries

6K7

Summary

Name:	[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
Formula:	C19 H22 Cl F3 N6 O2
Formal charge:	0
Formula weight:	458.865 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)pyrimidin-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-pyrimidin-2-yl]-3-(chloromethyl)azetidin-3-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(N1CCOCC1)cc(nc(n2)N3CC(C3)(CO)CCl)c4c(C(F)(F)F)cc(nc4)N
InChI	InChI	1.03	InChI=1S/C19H22ClF3N6O2/c20-8-18(11-30)9-29(10-18)17-26-14(6-16(27-17)28-1-3-31-4-2-28)12-7-25-15(24)5-13(12)19(21,22)23/h5-7,30H,1-4,8-11H2,(H2,24,25)
InChIKey	InChI	1.03	JQPAIKDXQCXSKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILES	CACTVS	3.385	Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.4	c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F

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건을2024-07-10부터공개중

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