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Summary Geometry Related PDB entries

ZD5

Summary

Name:	{(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
Formula:	C16 H18 F3 N3 O
Formal charge:	0
Formula weight:	325.329 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
OpenEye OEToolkits	2.0.7	[(2~{R})-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(c2cc(C)ccc2n1)N1CC(NCC1)CO
InChI	InChI	1.06	InChI=1S/C16H18F3N3O/c1-10-2-3-13-12(6-10)14(7-15(21-13)16(17,18)19)22-5-4-20-11(8-22)9-23/h2-3,6-7,11,20,23H,4-5,8-9H2,1H3/t11-/m1/s1
InChIKey	InChI	1.06	BWADWGMLGZVJNC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2nc(cc(N3CCN[C@@H](CO)C3)c2c1)C(F)(F)F
SMILES	CACTVS	3.385	Cc1ccc2nc(cc(N3CCN[CH](CO)C3)c2c1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN[C@H](C3)CO
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNC(C3)CO

222415

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