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

D6A

Summary

Name:	(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
Formula:	C13 H12 F3 N3 O2
Formal charge:	0
Formula weight:	299.248 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
OpenEye OEToolkits	2.0.6	(3~{R},5~{R})-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)CN3
InChI	InChI	1.03	InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-1-7(2-4-8)11-18-12(21-19-11)10-5-9(20)6-17-10/h1-4,9-10,17,20H,5-6H2/t9-,10-/m1/s1
InChIKey	InChI	1.03	BFYYUFJLDXZELT-NXEZZACHSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CN[C@H](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon