TVI

(3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol

Created:	2023-01-12
Last modified:	2023-05-24

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1 entries where TVI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	2
Bond Count	36
Aromatic Bond Count	11

2D diagram of TVI

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Chemical Component Summary
Name	(3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)	(3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
Formula	C₁₂ H₁₄ Br N₅ O₂
Molecular Weight	340.176
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1CNC[CH]1n2cc(COc3cncc(Br)c3)nn2
SMILES	OpenEye OEToolkits	2.0.7	c1c(cncc1Br)OCc2cn(nn2)C3CNCC3O
Canonical SMILES	CACTVS	3.385	O[C@@H]1CNC[C@H]1n2cc(COc3cncc(Br)c3)nn2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cncc1Br)OCc2cn(nn2)[C@@H]3CNC[C@H]3O
InChI	InChI	1.06	InChI=1S/C12H14BrN5O2/c13-8-1-10(3-14-2-8)20-7-9-6-18(17-16-9)11-4-15-5-12(11)19/h1-3,6,11-12,15,19H,4-5,7H2/t11-,12-/m1/s1
InChIKey	InChI	1.06	GZDISGCMSVDHKR-VXGBXAGGSA-N

Related Resource References

Resource Name	Reference
PubChem	168069182

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.