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Summary Geometry Related PDB entries

92J

Summary

Name:	N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
Formula:	C28 H29 F3 N4 O4
Formal charge:	0
Formula weight:	542.549 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits	2.0.6	~{N}-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C
InChI	InChI	1.03	InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
InChIKey	InChI	1.03	FYNMINFUAIDIFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5
SMILES	CACTVS	3.385	Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5

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