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Summary Geometry Related PDB entries

A1A1V

Summary

Name:	(11S,12R)-Mefloquine
Synonyms:	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol
Formula:	C17 H16 F6 N2 O
Formal charge:	0
Formula weight:	378.312 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol
OpenEye OEToolkits	2.0.7	(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{R})-piperidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C1CCCCN1
InChI	InChI	1.06	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+/m1/s1
InChIKey	InChI	1.06	XEEQGYMUWCZPDN-DOMZBBRYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]([C@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.385	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@@H]([C@H]3CCCCN3)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCCN3)O

248335

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