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Summary Geometry Related PDB entries

KK2

Summary

Name:	4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:	C15 H15 F3 N4 O
Formal charge:	0
Formula weight:	324.301 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
OpenEye OEToolkits	1.7.6	4-morpholin-4-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
InChI	InChI	1.03	InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)
InChIKey	InChI	1.03	XZLXJMNYYMKDDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3
SMILES	CACTVS	3.385	Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F

222415

PDB entries from 2024-07-10

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