YMZ

(11R,12S)- Mefloquine

Created:	2017-01-30
Last modified:	2024-11-05

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9 entries where YMZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	11

2D diagram of YMZ

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Chemical Component Summary
Name	(11R,12S)- Mefloquine
Systematic Name (OpenEye OEToolkits)	(~{R})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol
Formula	C₁₇ H₁₆ F₆ N₂ O
Molecular Weight	378.312
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCCN3)O
Canonical SMILES	CACTVS	3.385	O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@H]([C@@H]3CCCCN3)O
InChI	InChI	1.03	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
InChIKey	InChI	1.03	XEEQGYMUWCZPDN-SWLSCSKDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL411329
PubChem	456309
ChEMBL	CHEMBL411329
ChEBI	CHEBI:63684
CCDC/CSD	HAJSAO01, QIYRIB

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.