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

A1ELW

Summary

Name:	1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
Formula:	C16 H16 F3 N3 O S
Formal charge:	0
Formula weight:	355.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16F3N3OS/c1-2-13(23)22-9-3-4-12(22)15-21-20-14(24-15)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,2-4,9H2,1H3/t12-/m1/s1
InChIKey	InChI	1.06	LLGURZQPWOPEMU-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC[C@@H]1c2sc(nn2)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH]1c2sc(nn2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC[C@@H]1c2nnc(s2)c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCC1c2nnc(s2)c3ccc(cc3)C(F)(F)F

247947

PDB entries from 2026-01-21

PDB statistics

PDBj update info

Contact PDBj

numon