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Summary Geometry Related PDB entries

PKB

Summary

Name:	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:	C20 H17 F3 N6 O2
Formal charge:	0
Formula weight:	430.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)
InChIKey	InChI	1.03	FXUBIYKZSFWJQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
SMILES	CACTVS	3.385	CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cc(cc(c4)OC)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cc(cc(c4)OC)C(F)(F)F

223532

PDB entries from 2024-08-07

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