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Summary Geometry Related PDB entries

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Summary

Name:	3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
Formula:	C20 H19 F3 N4 O
Formal charge:	0
Formula weight:	388.386 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
OpenEye OEToolkits	1.5.0	3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c3cc1ncc(nc1c(c2cccc(O)c2)c3)N4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)c2cnc3cc(cc(c4cccc(O)c4)c3n2)C(F)(F)F
SMILES	CACTVS	3.341	CN1CCN(CC1)c2cnc3cc(cc(c4cccc(O)c4)c3n2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2cnc3cc(cc(c3n2)c4cccc(c4)O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2cnc3cc(cc(c3n2)c4cccc(c4)O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
InChIKey	InChI	1.03	QNCYYRHIUFGGJX-UHFFFAOYSA-N

218853

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