English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

C0S

Summary

Name:	1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
Formula:	C15 H11 F6 N3 O3
Formal charge:	0
Formula weight:	395.257 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
OpenEye OEToolkits	2.0.6	1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
InChI	InChI	1.03	InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKey	InChI	1.03	MQSOFDLFKHBDFY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
SMILES	CACTVS	3.385	FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon