BioLiP

PDB

BioLiP

PDB CCD ID:

IJ9

Number of entries in BioLiP:

Chemical formula:

C20 H20 Br N5 O2 S

InChI:

InChI=1S/C20H20BrN5O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-4-6-14(21)7-5-13/h1,4-7,11,15,22,27H,8-10,12H2,2H3/t15-,20-/m1/s1

InChIKey:

JXDHMKNOEOYBOX-FOIQADDNSA-N

SMILES:

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

Name:

(3~{R},5~{R})-5-[3-(4-bromophenyl)-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).