JXA

(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol

Created:	2018-10-08
Last modified:	2019-06-19

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1 entries where JXA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	3
Bond Count	37
Aromatic Bond Count	11

2D diagram of JXA

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Chemical Component Summary
Name	(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R})-2-[[4-[3,5-bis(chloranyl)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
Formula	C₁₃ H₁₄ Cl₂ N₄ O₂
Molecular Weight	329.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
SMILES	CACTVS	3.385	O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O
Canonical SMILES	CACTVS	3.385	O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O
InChI	InChI	1.03	InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1
InChIKey	InChI	1.03	QVWPLFTVMWIDFF-UPJWGTAASA-N

Related Resource References

Resource Name	Reference
PubChem	138403230

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