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Summary Geometry Related PDB entries

W11

Summary

Name:	3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE
Synonyms:	WIN63843
Formula:	C18 H18 F3 N3 O3
Formal charge:	0
Formula weight:	381.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole
OpenEye OEToolkits	1.5.0	3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
SMILES	CACTVS	3.341	Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChIKey	InChI	1.03	KQOXLKOJHVFTRN-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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