data_CVI
# 
_chem_comp.id                                    CVI 
_chem_comp.name                                  "CRYSTAL VIOLET" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-09-12 
_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                        372.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CVI 
_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        1JTX 
_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 
CVI C1   C1   C 0 1 N N N -70.177 -47.056 5.257 0.000  0.000  0.000  C1   CVI 1  
CVI C2   C2   C 0 1 N N N -68.877 -46.891 4.535 1.280  0.710  0.019  C2   CVI 2  
CVI C3   C3   C 0 1 N N N -68.684 -45.890 3.517 2.161  0.602  -1.070 C3   CVI 3  
CVI C4   C4   C 0 1 N N N -67.444 -45.708 2.867 3.352  1.265  -1.049 C4   CVI 4  
CVI C5   C5   C 0 1 N N N -66.294 -46.543 3.210 3.697  2.051  0.055  C5   CVI 5  
CVI C6   C6   C 0 1 N N N -66.493 -47.564 4.230 2.825  2.156  1.144  C6   CVI 6  
CVI C7   C7   C 0 1 N N N -67.723 -47.716 4.851 1.630  1.500  1.127  C7   CVI 7  
CVI C8   C8   C 0 1 Y N N -70.839 -48.346 5.397 -1.255 0.754  -0.018 C8   CVI 8  
CVI C9   C9   C 0 1 Y N N -71.532 -48.983 4.316 -2.139 0.675  1.071  C9   CVI 9  
CVI C10  C10  C 0 1 Y N N -72.173 -50.222 4.495 -3.306 1.378  1.051  C10  CVI 10 
CVI C11  C11  C 0 1 Y N N -72.159 -50.918 5.802 -3.624 2.178  -0.052 C11  CVI 11 
CVI C12  C12  C 0 1 Y N N -71.461 -50.268 6.867 -2.746 2.258  -1.138 C12  CVI 12 
CVI C13  C13  C 0 1 Y N N -70.835 -49.047 6.665 -1.575 1.562  -1.122 C13  CVI 13 
CVI C14  C14  C 0 1 Y N N -70.773 -45.897 5.973 -0.025 -1.464 -0.001 C14  CVI 14 
CVI C15  C15  C 0 1 Y N N -72.211 -45.801 6.117 -1.253 -2.147 -0.019 C15  CVI 15 
CVI C16  C16  C 0 1 Y N N -72.820 -44.754 6.801 -1.273 -3.509 -0.021 C16  CVI 16 
CVI C17  C17  C 0 1 Y N N -72.057 -43.713 7.401 -0.073 -4.228 -0.003 C17  CVI 17 
CVI C18  C18  C 0 1 Y N N -70.619 -43.778 7.268 1.151  -3.551 0.015  C18  CVI 18 
CVI C19  C19  C 0 1 Y N N -69.997 -44.832 6.581 1.178  -2.189 0.011  C19  CVI 19 
CVI C20  C20  C 0 1 N N N -63.856 -47.092 2.963 5.813  2.603  -1.064 C20  CVI 20 
CVI C21  C21  C 0 1 N N N -64.868 -45.300 1.546 5.259  3.540  1.229  C21  CVI 21 
CVI C22  C22  C 0 1 N N N -72.798 -52.832 7.313 -5.779 2.701  1.005  C22  CVI 22 
CVI C23  C23  C 0 1 N N N -73.528 -52.836 4.957 -5.076 3.819  -1.161 C23  CVI 23 
CVI C24  C24  C 0 1 N N N -72.189 -41.334 8.062 -1.370 -6.309 -0.144 C24  CVI 24 
CVI C25  C25  C 0 1 N N N -73.869 -42.902 8.868 1.151  -6.353 0.136  C25  CVI 25 
CVI N1   N1   N 1 1 N N N -65.046 -46.337 2.573 4.896  2.716  0.073  N1   CVI 26 
CVI N2   N2   N 0 1 N N N -72.796 -52.135 6.002 -4.799 2.883  -0.069 N2   CVI 27 
CVI N3   N3   N 0 1 N N N -72.666 -42.695 8.074 -0.097 -5.599 -0.004 N3   CVI 28 
CVI H31  1H3  H 0 1 N N N -69.521 -45.235 3.222 1.895  -0.004 -1.923 H31  CVI 29 
CVI H41  1H4  H 0 1 N N N -67.374 -44.920 2.098 4.029  1.183  -1.886 H41  CVI 30 
CVI H61  1H6  H 0 1 N N N -65.684 -48.245 4.543 3.094  2.764  1.995  H61  CVI 31 
CVI H71  1H7  H 0 1 N N N -67.784 -48.510 5.613 0.955  1.585  1.965  H71  CVI 32 
CVI H91  1H9  H 0 1 N N N -71.573 -48.507 3.321 -1.894 0.058  1.923  H91  CVI 33 
CVI H101 1H10 H 0 0 N N N -72.684 -50.645 3.614 -3.986 1.318  1.888  H101 CVI 34 
CVI H121 1H12 H 0 0 N N N -71.403 -50.720 7.871 -2.995 2.876  -1.988 H121 CVI 35 
CVI H131 1H13 H 0 0 N N N -70.317 -48.619 7.540 -0.897 1.624  -1.960 H131 CVI 36 
CVI H151 1H15 H 0 0 N N N -72.877 -46.565 5.683 -2.180 -1.593 -0.032 H151 CVI 37 
CVI H161 1H16 H 0 0 N N N -73.920 -44.749 6.868 -2.217 -4.035 -0.035 H161 CVI 38 
CVI H181 1H18 H 0 0 N N N -69.974 -42.997 7.705 2.076  -4.109 0.028  H181 CVI 39 
CVI H191 1H19 H 0 0 N N N -68.895 -44.823 6.518 2.123  -1.667 0.025  H191 CVI 40 
CVI H201 1H20 H 0 0 N N N -62.873 -46.929 2.461 6.706  3.196  -0.870 H201 CVI 41 
CVI H202 2H20 H 0 0 N N N -63.708 -46.956 4.059 6.093  1.559  -1.202 H202 CVI 42 
CVI H203 3H20 H 0 0 N N N -64.100 -48.177 2.895 5.322  2.969  -1.965 H203 CVI 43 
CVI H211 1H21 H 0 0 N N N -63.885 -45.137 1.044 4.904  4.559  1.074  H211 CVI 44 
CVI H212 2H21 H 0 0 N N N -65.633 -45.468 0.753 4.801  3.127  2.127  H212 CVI 45 
CVI H213 3H21 H 0 0 N N N -65.195 -44.327 1.981 6.343  3.547  1.343  H213 CVI 46 
CVI H221 1H22 H 0 0 N N N -73.309 -53.809 7.473 -5.364 2.040  1.767  H221 CVI 47 
CVI H222 2H22 H 0 0 N N N -71.736 -52.952 7.630 -6.013 3.667  1.451  H222 CVI 48 
CVI H223 3H22 H 0 0 N N N -73.192 -52.117 8.072 -6.688 2.259  0.597  H223 CVI 49 
CVI H231 1H23 H 0 0 N N N -74.039 -53.813 5.117 -5.590 3.296  -1.967 H231 CVI 50 
CVI H232 2H23 H 0 0 N N N -74.287 -52.127 4.551 -5.705 4.630  -0.795 H232 CVI 51 
CVI H233 3H23 H 0 0 N N N -72.833 -52.963 4.094 -4.137 4.229  -1.535 H233 CVI 52 
CVI H241 1H24 H 0 0 N N N -72.686 -40.501 8.612 -2.190 -5.590 -0.145 H241 CVI 53 
CVI H242 2H24 H 0 0 N N N -71.123 -41.354 8.389 -1.375 -6.866 -1.081 H242 CVI 54 
CVI H243 3H24 H 0 0 N N N -72.107 -41.022 6.994 -1.495 -7.000 0.689  H243 CVI 55 
CVI H251 1H25 H 0 0 N N N -74.366 -42.069 9.418 1.626  -6.098 1.083  H251 CVI 56 
CVI H252 2H25 H 0 0 N N N -74.632 -43.377 8.209 0.935  -7.421 0.113  H252 CVI 57 
CVI H253 3H25 H 0 0 N N N -73.655 -43.713 9.602 1.822  -6.101 -0.686 H253 CVI 58 
# 
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 
CVI C1  C2   DOUB N N 1  
CVI C1  C8   SING N N 2  
CVI C1  C14  SING N N 3  
CVI C2  C3   SING N N 4  
CVI C2  C7   SING N N 5  
CVI C3  C4   DOUB N N 6  
CVI C3  H31  SING N N 7  
CVI C4  C5   SING N N 8  
CVI C4  H41  SING N N 9  
CVI C5  C6   SING N N 10 
CVI C5  N1   DOUB N N 11 
CVI C6  C7   DOUB N N 12 
CVI C6  H61  SING N N 13 
CVI C7  H71  SING N N 14 
CVI C8  C9   DOUB Y N 15 
CVI C8  C13  SING Y N 16 
CVI C9  C10  SING Y N 17 
CVI C9  H91  SING N N 18 
CVI C10 C11  DOUB Y N 19 
CVI C10 H101 SING N N 20 
CVI C11 C12  SING Y N 21 
CVI C11 N2   SING N N 22 
CVI C12 C13  DOUB Y N 23 
CVI C12 H121 SING N N 24 
CVI C13 H131 SING N N 25 
CVI C14 C15  DOUB Y N 26 
CVI C14 C19  SING Y N 27 
CVI C15 C16  SING Y N 28 
CVI C15 H151 SING N N 29 
CVI C16 C17  DOUB Y N 30 
CVI C16 H161 SING N N 31 
CVI C17 C18  SING Y N 32 
CVI C17 N3   SING N N 33 
CVI C18 C19  DOUB Y N 34 
CVI C18 H181 SING N N 35 
CVI C19 H191 SING N N 36 
CVI C20 N1   SING N N 37 
CVI C20 H201 SING N N 38 
CVI C20 H202 SING N N 39 
CVI C20 H203 SING N N 40 
CVI C21 N1   SING N N 41 
CVI C21 H211 SING N N 42 
CVI C21 H212 SING N N 43 
CVI C21 H213 SING N N 44 
CVI C22 N2   SING N N 45 
CVI C22 H221 SING N N 46 
CVI C22 H222 SING N N 47 
CVI C22 H223 SING N N 48 
CVI C23 N2   SING N N 49 
CVI C23 H231 SING N N 50 
CVI C23 H232 SING N N 51 
CVI C23 H233 SING N N 52 
CVI C24 N3   SING N N 53 
CVI C24 H241 SING N N 54 
CVI C24 H242 SING N N 55 
CVI C24 H243 SING N N 56 
CVI C25 N3   SING N N 57 
CVI C25 H251 SING N N 58 
CVI C25 H252 SING N N 59 
CVI C25 H253 SING N N 60 
# 
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 
CVI SMILES           ACDLabs              10.04 C(=C1/C=C\C(=[N+](/C)C)C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3                                                          
CVI InChI            InChI                1.02b InChI=1/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 
CVI InChIKey         InChI                1.02b LGLFFNDHMLKUMI-UHFFFAOYAV                                                                                              
CVI SMILES_CANONICAL CACTVS               3.341 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C                                                                
CVI SMILES           CACTVS               3.341 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C                                                                
CVI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C                                                                
CVI SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C                                                                
# 
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 
CVI "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium 
CVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[bis(4-dimethylaminophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium          
# 
