data_5JJ
# 
_chem_comp.id                                    5JJ 
_chem_comp.name                                  "N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 Cl2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-02 
_chem_comp.pdbx_modified_date                    2017-03-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        370.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5JJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5E39 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
5JJ C1  C1  C  0 1 Y N N 30.665 -14.406 11.170 5.338  0.877  -0.949 C1   5JJ 1  
5JJ C2  C2  C  0 1 Y N N 31.995 -14.681 11.540 5.293  -0.138 -0.003 C2   5JJ 2  
5JJ C3  C3  C  0 1 Y N N 33.027 -13.845 11.078 4.073  -0.530 0.525  C3   5JJ 3  
5JJ C12 C4  C  0 1 Y N N 33.947 -8.457  8.075  -1.865 0.811  0.093  C12  5JJ 4  
5JJ C13 C5  C  0 1 Y N N 33.456 -7.497  8.986  -2.308 1.961  0.735  C13  5JJ 5  
5JJ C14 C6  C  0 1 Y N N 33.120 -6.193  8.579  -3.424 2.628  0.265  C14  5JJ 6  
5JJ C15 C7  C  0 1 Y N N 33.244 -5.833  7.232  -4.099 2.152  -0.844 C15  5JJ 7  
5JJ C16 C8  C  0 1 Y N N 33.752 -6.761  6.301  -3.662 1.008  -1.486 C16  5JJ 8  
5JJ C17 C9  C  0 1 Y N N 34.076 -8.062  6.726  -2.543 0.339  -1.025 C17  5JJ 9  
5JJ C20 C10 C  0 1 N N N 35.732 -10.082 8.508  -0.886 -0.926 1.566  C20  5JJ 10 
5JJ C21 C11 C  0 1 N N N 36.263 -9.735  9.823  -1.073 -2.219 0.888  C21  5JJ 11 
5JJ C22 C12 C  0 1 N N N 36.662 -9.500  10.934 -1.223 -3.250 0.346  C22  5JJ 12 
5JJ C23 C13 C  0 1 N N N 37.191 -9.250  12.274 -1.410 -4.542 -0.333 C23  5JJ 13 
5JJ C25 C14 C  0 1 N N N 36.329 -8.202  13.000 -1.565 -5.649 0.712  C25  5JJ 14 
5JJ C4  C15 C  0 1 Y N N 32.715 -12.723 10.245 2.909  0.135  0.069  C4   5JJ 15 
5JJ C5  C16 C  0 1 Y N N 31.357 -12.491 9.938  3.041  1.161  -0.898 C5   5JJ 16 
5JJ N6  N1  N  0 1 Y N N 30.400 -13.366 10.346 4.253  1.490  -1.361 N6   5JJ 17 
5JJ C7  C17 C  0 1 Y N N 33.650 -11.744 9.808  1.640  -0.204 0.556  C7   5JJ 18 
5JJ C8  C18 C  0 1 Y N N 33.309 -10.618 8.999  0.531  0.468  0.085  C8   5JJ 19 
5JJ C9  C19 C  0 1 Y N N 31.917 -10.439 8.724  0.667  1.480  -0.870 C9   5JJ 20 
5JJ C10 C20 C  0 1 Y N N 30.963 -11.363 9.179  1.890  1.825  -1.355 C10  5JJ 21 
5JJ N11 N2  N  0 1 N N N 34.284 -9.729  8.514  -0.738 0.134  0.566  N11  5JJ 22 
5JJ CL1 CL1 CL 0 0 N N N 34.693 -9.168  5.542  -1.995 -1.097 -1.832 CL18 5JJ 23 
5JJ CL2 CL2 CL 0 0 N N N 33.347 -7.923  10.673 -1.462 2.559  2.128  CL19 5JJ 24 
5JJ N24 N3  N  0 1 N N N 34.290 -14.190 11.455 3.995  -1.541 1.472  N24  5JJ 25 
5JJ H1  H1  H  0 1 N N N 29.860 -15.022 11.542 6.294  1.174  -1.355 H1   5JJ 26 
5JJ H2  H2  H  0 1 N N N 32.221 -15.526 12.173 6.204  -0.621 0.319  H2   5JJ 27 
5JJ H3  H3  H  0 1 N N N 32.768 -5.473  9.303  -3.768 3.522  0.763  H3   5JJ 28 
5JJ H4  H4  H  0 1 N N N 32.951 -4.846  6.907  -4.970 2.675  -1.210 H4   5JJ 29 
5JJ H5  H5  H  0 1 N N N 33.891 -6.475  5.269  -4.189 0.642  -2.355 H5   5JJ 30 
5JJ H6  H6  H  0 1 N N N 35.857 -11.159 8.323  -1.753 -0.716 2.193  H6   5JJ 31 
5JJ H7  H7  H  0 1 N N N 36.256 -9.512  7.727  0.009  -0.968 2.187  H7   5JJ 32 
5JJ H8  H8  H  0 1 N N N 37.183 -10.188 12.849 -2.305 -4.501 -0.953 H8   5JJ 33 
5JJ H9  H9  H  0 1 N N N 38.223 -8.878  12.193 -0.543 -4.753 -0.959 H9   5JJ 34 
5JJ H10 H10 H  0 1 N N N 36.737 -8.023  14.006 -0.670 -5.691 1.332  H10  5JJ 35 
5JJ H11 H11 H  0 1 N N N 36.337 -7.262  12.429 -2.432 -5.439 1.338  H11  5JJ 36 
5JJ H12 H12 H  0 1 N N N 35.296 -8.571  13.084 -1.704 -6.607 0.209  H12  5JJ 37 
5JJ H13 H13 H  0 1 N N N 34.681 -11.860 10.107 1.531  -0.985 1.293  H13  5JJ 38 
5JJ H14 H14 H  0 1 N N N 31.594 -9.578  8.157  -0.212 1.996  -1.228 H14  5JJ 39 
5JJ H15 H15 H  0 1 N N N 29.919 -11.212 8.948  1.977  2.610  -2.093 H15  5JJ 40 
5JJ H16 H16 H  0 1 N N N 34.255 -15.005 12.033 4.802  -1.987 1.773  H16  5JJ 41 
5JJ H17 H17 H  0 1 N N N 34.840 -14.382 10.642 3.133  -1.803 1.832  H17  5JJ 42 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
5JJ CL1 C17 SING N N 1  
5JJ C16 C17 DOUB Y N 2  
5JJ C16 C15 SING Y N 3  
5JJ C17 C12 SING Y N 4  
5JJ C15 C14 DOUB Y N 5  
5JJ C12 N11 SING N N 6  
5JJ C12 C13 DOUB Y N 7  
5JJ C20 N11 SING N N 8  
5JJ C20 C21 SING N N 9  
5JJ N11 C8  SING N N 10 
5JJ C14 C13 SING Y N 11 
5JJ C9  C8  DOUB Y N 12 
5JJ C9  C10 SING Y N 13 
5JJ C13 CL2 SING N N 14 
5JJ C8  C7  SING Y N 15 
5JJ C10 C5  DOUB Y N 16 
5JJ C7  C4  DOUB Y N 17 
5JJ C21 C22 TRIP N N 18 
5JJ C5  C4  SING Y N 19 
5JJ C5  N6  SING Y N 20 
5JJ C4  C3  SING Y N 21 
5JJ N6  C1  DOUB Y N 22 
5JJ C22 C23 SING N N 23 
5JJ C3  N24 SING N N 24 
5JJ C3  C2  DOUB Y N 25 
5JJ C1  C2  SING Y N 26 
5JJ C23 C25 SING N N 27 
5JJ C1  H1  SING N N 28 
5JJ C2  H2  SING N N 29 
5JJ C14 H3  SING N N 30 
5JJ C15 H4  SING N N 31 
5JJ C16 H5  SING N N 32 
5JJ C20 H6  SING N N 33 
5JJ C20 H7  SING N N 34 
5JJ C23 H8  SING N N 35 
5JJ C23 H9  SING N N 36 
5JJ C25 H10 SING N N 37 
5JJ C25 H11 SING N N 38 
5JJ C25 H12 SING N N 39 
5JJ C7  H13 SING N N 40 
5JJ C9  H14 SING N N 41 
5JJ C10 H15 SING N N 42 
5JJ N24 H16 SING N N 43 
5JJ N24 H17 SING N N 44 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
5JJ SMILES           ACDLabs              12.01 "c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC"                                                                                     
5JJ InChI            InChI                1.03  "InChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)" 
5JJ InChIKey         InChI                1.03  XBWBLXQDIZDDLL-UHFFFAOYSA-N                                                                                                        
5JJ SMILES_CANONICAL CACTVS               3.385 "CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl"                                                                                         
5JJ SMILES           CACTVS               3.385 "CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl"                                                                                         
5JJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl"                                                                                       
5JJ SMILES           "OpenEye OEToolkits" 1.9.2 "CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl"                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
5JJ "SYSTEMATIC NAME" ACDLabs              12.01 "N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine" 
5JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N6-[2,6-bis(chloranyl)phenyl]-N6-pent-2-ynyl-quinoline-4,6-diamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5JJ "Create component" 2015-10-02 EBI  
5JJ "Initial release"  2017-03-22 RCSB 
# 
