IQR

4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol

Created:	2022-04-07
Last modified:	2023-04-19

Find Related PDB Entry
1 entries where IQR 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	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

2D diagram of IQR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol
Systematic Name (OpenEye OEToolkits)	4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol
Formula	C₁₇ H₁₆ N₄ O
Molecular Weight	292.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O
InChI	InChI	1.06	InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)
InChIKey	InChI	1.06	YYAZUVAPGBAUDQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	167714236
ChEMBL	CHEMBL5181163

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.