BioLiP

PDB

BioLiP

PDB CCD ID:

JCI

Number of entries in BioLiP:

Chemical formula:

C19 H18 N6 O4 S

InChI:

InChI=1S/C19H18N6O4S/c1-3-24(2)9-16-21-15(10-30-16)19(26)8-13(20-11-19)18-22-17(23-29-18)12-6-4-5-7-14(12)25(27)28/h1,4-7,10,13,20,26H,8-9,11H2,2H3/t13-,19-/m1/s1

InChIKey:

MEVOALTZQOOEHC-BFUOFWGJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4N(=O)=O)O)C#C
CACTVS 3.385	CN(Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C
OpenEye OEToolkits 2.0.7	CN(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4N(=O)=O)O)C#C
CACTVS 3.385	CN(Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C

Name:

(3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-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).