BioLiP

PDB

BioLiP

PDB CCD ID:

IK5

Number of entries in BioLiP:

Chemical formula:

C21 H21 F3 N6 O2 S

InChI:

InChI=1S/C21H21F3N6O2S/c1-3-6-30(2)9-17-27-16(10-33-17)20(31)8-15(26-11-20)19-28-18(29-32-19)13-5-4-12(7-14(13)25)21(22,23)24/h1,4-5,7,10,15,26,31H,6,8-9,11,25H2,2H3/t15-,20-/m1/s1

InChIKey:

SGWUDBLAHJGXJU-FOIQADDNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4N)C(F)(F)F)O
CACTVS 3.385	CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F
CACTVS 3.385	CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4N)C(F)(F)F)O

Name:

(3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-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).