BioLiP

PDB

BioLiP

PDB CCD ID:

IJG

Number of entries in BioLiP:

Chemical formula:

C21 H22 F3 N5 O2 S

InChI:

InChI=1S/C21H22F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h3-7,11,15,25,30H,1,8-10,12H2,2H3/t15-,20-/m1/s1

InChIKey:

ZYECLZZNHRXPLL-FOIQADDNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC=C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O
OpenEye OEToolkits 2.0.7	CN(CC=C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O
CACTVS 3.385	CN(CC=C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
CACTVS 3.385	CN(CC=C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F

Name:

(3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

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).