IJ9

(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

Created:	2023-08-01
Last modified:	2024-08-07

Find Related PDB Entry
1 entries where IJ9 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	16

2D diagram of IJ9

Toggle Hydrogen Toggle Labels

Chemical Component Summary
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
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₂₀ H₂₀ Br N₅ O₂ S
Molecular Weight	474.374
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(Br)cc4
SMILES	OpenEye OEToolkits	2.0.7	CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)Br)O
Canonical SMILES	CACTVS	3.385	CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(Br)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)Br)O
InChI	InChI	1.06	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	InChI	1.06	JXDHMKNOEOYBOX-FOIQADDNSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.