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                   2020-06-17
_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                       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  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"  
DEQ  InChI             InChI                 1.03   "InChI=1S/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"  
DEQ  InChIKey          InChI                 1.03   PCSWXVJAIHCTMO-UHFFFAOYSA-P  
#   #
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DEQ  "Create component"   2001-08-30  RCSB  
DEQ  "Modify descriptor"  2011-06-04  RCSB  
DEQ  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DEQ
_pdbx_chem_comp_synonyms.name        DEQUADIN
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
