data_DEQ
# 
_chem_comp.id                                    DEQ 
_chem_comp.name                                  DEQUALINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DEQUADIN 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2001-08-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        456.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JT6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
DEQ C1   C1   C 0 1 Y N N -71.553 -50.571 8.119  6.942   -1.754 -0.734 C1   DEQ 1  
DEQ C2   C2   C 0 1 Y N N -71.805 -51.741 7.360  7.657   -2.881 -0.465 C2   DEQ 2  
DEQ C3   C3   C 0 1 Y N N -73.132 -52.181 7.176  8.897   -2.812 0.165  C3   DEQ 3  
DEQ C4   C4   C 0 1 Y N N -74.197 -51.444 7.736  9.429   -1.611 0.529  C4   DEQ 4  
DEQ C5   C5   C 0 1 Y N N -72.605 -49.784 8.704  7.458   -0.498 -0.372 C5   DEQ 5  
DEQ C6   C6   C 0 1 Y N N -73.966 -50.256 8.504  8.719   -0.431 0.267  C6   DEQ 6  
DEQ C7   C7   C 0 1 Y N N -75.067 -49.528 9.054  9.236   0.836  0.630  C7   DEQ 7  
DEQ C8   C8   C 0 1 Y N N -74.840 -48.360 9.806  8.473   1.955  0.338  C8   DEQ 8  
DEQ C9   C9   C 0 1 Y N N -73.575 -47.820 10.070 7.245   1.805  -0.292 C9   DEQ 9  
DEQ N1   N1   N 1 1 Y N N -72.391 -48.509 9.556  6.774   0.625  -0.619 N1   DEQ 10 
DEQ C10  C10  C 0 1 Y N N -62.347 -45.985 1.139  -8.721  0.431  -0.264 C10  DEQ 11 
DEQ C11  C11  C 0 1 Y N N -62.672 -45.709 2.539  -7.459  0.498  0.374  C11  DEQ 12 
DEQ N2   N2   N 1 1 Y N N -61.506 -45.486 3.578  -6.772  -0.624 0.616  N2   DEQ 13 
DEQ C12  C12  C 0 1 Y N N -60.135 -45.541 2.907  -7.242  -1.805 0.284  C12  DEQ 14 
DEQ C13  C13  C 0 1 Y N N -59.957 -45.808 1.558  -8.472  -1.955 -0.340 C13  DEQ 15 
DEQ C14  C14  C 0 1 Y N N -60.997 -46.023 0.679  -9.238  -0.836 -0.627 C14  DEQ 16 
DEQ C15  C15  C 0 1 Y N N -63.402 -46.189 0.196  -9.434  1.610  -0.519 C15  DEQ 17 
DEQ C16  C16  C 0 1 Y N N -64.765 -46.154 0.564  -8.903  2.811  -0.154 C16  DEQ 18 
DEQ C17  C17  C 0 1 Y N N -65.104 -45.897 1.902  -7.660  2.881  0.469  C17  DEQ 19 
DEQ C18  C18  C 0 1 Y N N -64.077 -45.689 2.858  -6.941  1.755  0.732  C18  DEQ 20 
DEQ C19  C19  C 0 1 N N N -61.450 -45.503 5.163  -5.466  -0.535 1.273  C19  DEQ 21 
DEQ C20  C20  C 0 1 N N N -62.895 -45.900 5.468  -4.371  -0.396 0.214  C20  DEQ 22 
DEQ C21  C21  C 0 1 N N N -63.143 -46.052 6.976  -3.007  -0.302 0.901  C21  DEQ 23 
DEQ C22  C22  C 0 1 N N N -64.583 -46.463 7.177  -1.911  -0.163 -0.158 C22  DEQ 24 
DEQ C23  C23  C 0 1 N N N -64.979 -46.696 8.635  -0.547  -0.069 0.528  C23  DEQ 25 
DEQ C24  C24  C 0 1 N N N -66.469 -47.097 8.663  0.548   0.070  -0.531 C24  DEQ 26 
DEQ C25  C25  C 0 1 N N N -66.983 -47.378 10.064 1.913   0.163  0.156  C25  DEQ 27 
DEQ C26  C26  C 0 1 N N N -68.474 -47.733 10.081 3.008   0.302  -0.904 C26  DEQ 28 
DEQ C27  C27  C 0 1 N N N -69.675 -48.518 9.497  4.372   0.396  -0.217 C27  DEQ 29 
DEQ C28  C28  C 0 1 N N N -71.021 -47.875 9.934  5.468   0.535  -1.276 C28  DEQ 30 
DEQ C30  C30  C 0 1 N N N -73.563 -46.541 10.925 6.428   3.032  -0.603 C30  DEQ 31 
DEQ C29  C29  C 0 1 N N N -58.846 -45.337 3.695  -6.421  -3.031 0.590  C29  DEQ 32 
DEQ N4   N4   N 0 1 N N N -76.447 -49.909 8.915  10.466  0.952  1.259  N4   DEQ 33 
DEQ N3   N3   N 0 1 N N N -60.492 -46.278 -0.648 -10.471 -0.953 -1.249 N3   DEQ 34 
DEQ H11  1H1  H 0 1 N N N -70.503 -50.262 8.259  5.982   -1.826 -1.223 H11  DEQ 35 
DEQ H21  1H2  H 0 1 N N N -70.970 -52.307 6.913  7.257   -3.844 -0.745 H21  DEQ 36 
DEQ H31  1H3  H 0 1 N N N -73.336 -53.097 6.596  9.445   -3.721 0.366  H31  DEQ 37 
DEQ H41  1H4  H 0 1 N N N -75.227 -51.802 7.570  10.392  -1.569 1.016  H41  DEQ 38 
DEQ H81  1H8  H 0 1 N N N -75.715 -47.830 10.217 8.833   2.940  0.598  H81  DEQ 39 
DEQ H131 1H13 H 0 0 N N N -58.928 -45.851 1.161  -8.831  -2.940 -0.601 H131 DEQ 40 
DEQ H151 1H15 H 0 0 N N N -63.153 -46.381 -0.861 -10.398 1.567  -1.003 H151 DEQ 41 
DEQ H161 1H16 H 0 0 N N N -65.556 -46.325 -0.185 -9.452  3.719  -0.352 H161 DEQ 42 
DEQ H171 1H17 H 0 0 N N N -66.165 -45.858 2.198  -7.259  3.844  0.749  H171 DEQ 43 
DEQ H181 1H18 H 0 0 N N N -64.386 -45.502 3.900  -5.979  1.826  1.216  H181 DEQ 44 
DEQ H191 1H19 H 0 0 N N N -60.660 -46.146 5.616  -5.292  -1.436 1.860  H191 DEQ 45 
DEQ H192 2H19 H 0 0 N N N -61.088 -44.566 5.648  -5.449  0.335  1.930  H192 DEQ 46 
DEQ H201 1H20 H 0 0 N N N -63.616 -45.184 5.009  -4.545  0.506  -0.373 H201 DEQ 47 
DEQ H202 2H20 H 0 0 N N N -63.186 -46.823 4.914  -4.388  -1.266 -0.442 H202 DEQ 48 
DEQ H211 1H21 H 0 0 N N N -62.423 -46.751 7.462  -2.832  -1.204 1.488  H211 DEQ 49 
DEQ H212 2H21 H 0 0 N N N -62.872 -45.135 7.551  -2.989  0.568  1.557  H212 DEQ 50 
DEQ H221 1H22 H 0 0 N N N -65.267 -45.721 6.702  -2.085  0.739  -0.745 H221 DEQ 51 
DEQ H222 2H22 H 0 0 N N N -64.819 -47.362 6.562  -1.928  -1.033 -0.815 H222 DEQ 52 
DEQ H231 1H23 H 0 0 N N N -64.322 -47.436 9.148  -0.373  -0.971 1.115  H231 DEQ 53 
DEQ H232 2H23 H 0 0 N N N -64.754 -45.821 9.288  -0.530  0.801  1.185  H232 DEQ 54 
DEQ H241 1H24 H 0 0 N N N -67.097 -46.328 8.155  0.374   0.971  -1.118 H241 DEQ 55 
DEQ H242 2H24 H 0 0 N N N -66.660 -47.963 7.988  0.531   -0.800 -1.188 H242 DEQ 56 
DEQ H251 1H25 H 0 0 N N N -66.376 -48.169 10.563 2.087   -0.738 0.742  H251 DEQ 57 
DEQ H252 2H25 H 0 0 N N N -66.765 -46.526 10.749 1.930   1.033  0.812  H252 DEQ 58 
DEQ H261 1H26 H 0 0 N N N -68.558 -48.059 11.143 2.834   1.204  -1.490 H261 DEQ 59 
DEQ H262 2H26 H 0 0 N N N -68.894 -46.702 10.010 2.991   -0.568 -1.560 H262 DEQ 60 
DEQ H271 1H27 H 0 0 N N N -69.604 -48.614 8.388  4.546   -0.506 0.370  H271 DEQ 61 
DEQ H272 2H27 H 0 0 N N N -69.629 -49.599 9.763  4.389   1.266  0.440  H272 DEQ 62 
DEQ H281 1H28 H 0 0 N N N -71.024 -46.817 9.581  5.293   1.437  -1.863 H281 DEQ 63 
DEQ H282 2H28 H 0 0 N N N -70.996 -47.750 11.041 5.450   -0.335 -1.933 H282 DEQ 64 
DEQ H301 1H30 H 0 0 N N N -72.555 -46.111 11.135 6.691   3.403  -1.594 H301 DEQ 65 
DEQ H302 2H30 H 0 0 N N N -74.218 -45.767 10.461 5.368   2.778  -0.580 H302 DEQ 66 
DEQ H303 3H30 H 0 0 N N N -74.109 -46.716 11.881 6.633   3.804  0.139  H303 DEQ 67 
DEQ H291 1H29 H 0 0 N N N -57.845 -45.377 3.205  -6.680  -3.404 1.581  H291 DEQ 68 
DEQ H292 2H29 H 0 0 N N N -58.924 -44.362 4.231  -6.628  -3.802 -0.153 H292 DEQ 69 
DEQ H293 3H29 H 0 0 N N N -58.842 -46.066 4.538  -5.362  -2.776 0.563  H293 DEQ 70 
DEQ HN41 1HN4 H 0 0 N N N -77.232 -49.389 9.307  10.806  1.828  1.501  HN41 DEQ 71 
DEQ HN42 2HN4 H 0 0 N N N -76.525 -50.867 9.255  10.987  0.158  1.456  HN42 DEQ 72 
DEQ HN31 1HN3 H 0 0 N N N -59.526 -46.305 -0.976 -10.811 -1.829 -1.491 HN31 DEQ 73 
DEQ HN32 2HN3 H 0 0 N N N -60.962 -45.602 -1.249 -10.994 -0.160 -1.443 HN32 DEQ 74 
# 
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 
DEQ C1  C2   DOUB Y N 1  
DEQ C1  C5   SING Y N 2  
DEQ C1  H11  SING N N 3  
DEQ C2  C3   SING Y N 4  
DEQ C2  H21  SING N N 5  
DEQ C3  C4   DOUB Y N 6  
DEQ C3  H31  SING N N 7  
DEQ C4  C6   SING Y N 8  
DEQ C4  H41  SING N N 9  
DEQ C5  C6   DOUB Y N 10 
DEQ C5  N1   SING Y N 11 
DEQ C6  C7   SING Y N 12 
DEQ C7  C8   DOUB Y N 13 
DEQ C7  N4   SING N N 14 
DEQ C8  C9   SING Y N 15 
DEQ C8  H81  SING N N 16 
DEQ C9  N1   DOUB Y N 17 
DEQ C9  C30  SING N N 18 
DEQ N1  C28  SING N N 19 
DEQ C10 C11  DOUB Y N 20 
DEQ C10 C14  SING Y N 21 
DEQ C10 C15  SING Y N 22 
DEQ C11 N2   SING Y N 23 
DEQ C11 C18  SING Y N 24 
DEQ N2  C12  DOUB Y N 25 
DEQ N2  C19  SING N N 26 
DEQ C12 C13  SING Y N 27 
DEQ C12 C29  SING N N 28 
DEQ C13 C14  DOUB Y N 29 
DEQ C13 H131 SING N N 30 
DEQ C14 N3   SING N N 31 
DEQ C15 C16  DOUB Y N 32 
DEQ C15 H151 SING N N 33 
DEQ C16 C17  SING Y N 34 
DEQ C16 H161 SING N N 35 
DEQ C17 C18  DOUB Y N 36 
DEQ C17 H171 SING N N 37 
DEQ C18 H181 SING N N 38 
DEQ C19 C20  SING N N 39 
DEQ C19 H191 SING N N 40 
DEQ C19 H192 SING N N 41 
DEQ C20 C21  SING N N 42 
DEQ C20 H201 SING N N 43 
DEQ C20 H202 SING N N 44 
DEQ C21 C22  SING N N 45 
DEQ C21 H211 SING N N 46 
DEQ C21 H212 SING N N 47 
DEQ C22 C23  SING N N 48 
DEQ C22 H221 SING N N 49 
DEQ C22 H222 SING N N 50 
DEQ C23 C24  SING N N 51 
DEQ C23 H231 SING N N 52 
DEQ C23 H232 SING N N 53 
DEQ C24 C25  SING N N 54 
DEQ C24 H241 SING N N 55 
DEQ C24 H242 SING N N 56 
DEQ C25 C26  SING N N 57 
DEQ C25 H251 SING N N 58 
DEQ C25 H252 SING N N 59 
DEQ C26 C27  SING N N 60 
DEQ C26 H261 SING N N 61 
DEQ C26 H262 SING N N 62 
DEQ C27 C28  SING N N 63 
DEQ C27 H271 SING N N 64 
DEQ C27 H272 SING N N 65 
DEQ C28 H281 SING N N 66 
DEQ C28 H282 SING N N 67 
DEQ C30 H301 SING N N 68 
DEQ C30 H302 SING N N 69 
DEQ C30 H303 SING N N 70 
DEQ C29 H291 SING N N 71 
DEQ C29 H292 SING N N 72 
DEQ C29 H293 SING N N 73 
DEQ N4  HN41 SING N N 74 
DEQ N4  HN42 SING N N 75 
DEQ N3  HN31 SING N N 76 
DEQ N3  HN32 SING N N 77 
# 
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 
DEQ SMILES           ACDLabs              10.04 c12ccccc1c(cc([n+]2CCCCCCCCCC[n+]4c3ccccc3c(N)cc4C)C)N                                                                                                                                                
DEQ InChI            InChI                1.02b InChI=1/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2/fC30H40N4/h31-32H/q+2 
DEQ InChIKey         InChI                1.02b PCSWXVJAIHCTMO-GMUWIRGYCG                                                                                                                                                                             
DEQ SMILES_CANONICAL CACTVS               3.341 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34                                                                                                                                                
DEQ SMILES           CACTVS               3.341 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34                                                                                                                                                
DEQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N                                                                                                                                                
DEQ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N                                                                                                                                                
# 
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 
DEQ "SYSTEMATIC NAME" ACDLabs              10.04 "1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)"                            
DEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine 
# 
