BioLiP

PDB

BioLiP

PDB CCD ID:

A1CHN

Number of entries in BioLiP:

Chemical formula:

C15 H16 F6 N4 O2 S

InChI:

InChI=1S/C15H16F6N4O2S/c1-27-7-10-23-25-9(12(15(19,20)21)22-13(25)28-10)6-24-5-8(4-11(24)26)2-3-14(16,17)18/h8H,2-7H2,1H3/t8-/m0/s1

InChIKey:

WZUOWEYSJYNQFH-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCC(F)(F)F
OpenEye OEToolkits 3.1.0.0	COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CCC(F)(F)F
CACTVS 3.385	COCc1sc2nc(c(CN3C[CH](CCC(F)(F)F)CC3=O)n2n1)C(F)(F)F
CACTVS 3.385	COCc1sc2nc(c(CN3C[C@@H](CCC(F)(F)F)CC3=O)n2n1)C(F)(F)F
ACDLabs 14.52	FC(F)(F)CCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F

Name:

(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrrolidin-2-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).