BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELW

Number of entries in BioLiP:

Chemical formula:

C16 H16 F3 N3 O S

InChI:

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:

LLGURZQPWOPEMU-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCC[CH]1c2sc(nn2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC[C@@H]1c2nnc(s2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC1c2nnc(s2)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	CCC(=O)N1CCC[C@@H]1c2sc(nn2)c3ccc(cc3)C(F)(F)F

Name:

1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).