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Summary Geometry Related PDB entries

5EA

Summary

Name:	5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
Formula:	C20 H19 F3 I N5 O2
Formal charge:	0
Formula weight:	545.297 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits	1.5.0	5-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2c3nnc(o3)NCCN4CCOCC4
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
SMILES	CACTVS	3.341	Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4
InChI	InChI	1.03	InChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)
InChIKey	InChI	1.03	LZZYEMSEMRUPIM-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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