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Summary Geometry Related PDB entries

0J3

Summary

Name:	3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
Formula:	C22 H22 F3 N5 O2
Formal charge:	0
Formula weight:	445.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
OpenEye OEToolkits	1.7.6	3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4
InChI	InChI	1.03	InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKey	InChI	1.03	JIYPGFPFAVEPFX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
SMILES	CACTVS	3.370	CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+]([O-])=O)c3c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2cc3c(cc(cc3NCc4cccc(c4)[N+](=O)[O-])C(F)(F)F)nc2

218500

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