TWX

(3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol

Created:	2023-01-13
Last modified:	2023-05-24

Find Related PDB Entry
1 entries where TWX 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	37
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	11

2D diagram of TWX

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)	(3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
Formula	C₁₃ H₁₇ N₅ O₂
Molecular Weight	275.306
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ccc(OCc2cn(nn2)[CH]3CNC[CH]3O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N)OCc2cn(nn2)C3CNCC3O
Canonical SMILES	CACTVS	3.385	Nc1ccc(OCc2cn(nn2)[C@@H]3CNC[C@H]3O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N)OCc2cn(nn2)[C@@H]3CNC[C@H]3O
InChI	InChI	1.06	InChI=1S/C13H17N5O2/c14-9-1-3-11(4-2-9)20-8-10-7-18(17-16-10)12-5-15-6-13(12)19/h1-4,7,12-13,15,19H,5-6,8,14H2/t12-,13-/m1/s1
InChIKey	InChI	1.06	WHSXTRCFXOPSRO-CHWSQXEVSA-N

Related Resource References

Resource Name	Reference
PubChem	168069184

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.