ZD3

{(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol

Created:	2023-03-08
Last modified:	2023-04-26

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1 entries where ZD3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	11

2D diagram of ZD3

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Chemical Component Summary
Name	{(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol
Systematic Name (OpenEye OEToolkits)	[(2~{S})-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl]methanol
Formula	C₁₆ H₁₈ F₃ N₃ O
Molecular Weight	325.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(c2cc(C)ccc2n1)N1CC(NCC1)CO
SMILES	CACTVS	3.385	Cc1ccc2nc(cc(N3CCN[CH](CO)C3)c2c1)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNC(C3)CO
Canonical SMILES	CACTVS	3.385	Cc1ccc2nc(cc(N3CCN[C@H](CO)C3)c2c1)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN[C@@H](C3)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-/m0/s1
InChIKey	InChI	1.06	BWADWGMLGZVJNC-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	168007539

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.