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 2011-06-04 _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 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" CVI InChI InChI 1.03 "InChI=1S/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 1.03 LGLFFNDHMLKUMI-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVI "Create component" 2001-09-12 RCSB CVI "Modify descriptor" 2011-06-04 RCSB #