data_AQ6 # _chem_comp.id AQ6 _chem_comp.name "4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H32 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-15 _chem_comp.pdbx_modified_date 2020-01-17 _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 524.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQ6 _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 6IQN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 AQ6 CBG C1 C 0 1 N N N 5.385 5.629 -17.598 -6.756 -2.007 0.414 CBG AQ6 1 AQ6 CBK C2 C 0 1 N N N 4.753 4.226 -17.520 -8.269 -2.163 0.580 CBK AQ6 2 AQ6 CBM C3 C 0 1 N N N 4.476 3.902 -15.959 -8.827 -0.953 1.332 CBM AQ6 3 AQ6 CBL C4 C 0 1 N N N 4.552 5.186 -14.958 -8.530 0.322 0.540 CBL AQ6 4 AQ6 CBH C5 C 0 1 N N N 4.006 6.486 -15.674 -7.017 0.478 0.374 CBH AQ6 5 AQ6 CAX C6 C 0 1 N N N 4.252 6.457 -17.304 -6.459 -0.732 -0.378 CAX AQ6 6 AQ6 NAN N1 N 0 1 N N N 4.237 7.776 -17.954 -5.006 -0.583 -0.537 NAN AQ6 7 AQ6 CAU C7 C 0 1 N N N 5.212 8.735 -17.602 -4.343 -0.463 0.769 CAU AQ6 8 AQ6 CAT C8 C 0 1 N N N 4.639 10.200 -17.897 -2.828 -0.389 0.564 CAT AQ6 9 AQ6 CAV C9 C 0 1 N N N 2.823 8.093 -17.776 -4.686 0.567 -1.394 CAV AQ6 10 AQ6 CAS C10 C 0 1 N N N 2.430 9.207 -18.519 -3.171 0.641 -1.599 CAS AQ6 11 AQ6 NAM N2 N 0 1 N N N 3.167 10.406 -18.076 -2.508 0.760 -0.293 NAM AQ6 12 AQ6 CAE C11 C 0 1 Y N N 2.478 11.575 -18.187 -1.133 0.902 -0.444 CAE AQ6 13 AQ6 CAI C12 C 0 1 Y N N 1.546 11.786 -19.233 -0.406 -0.086 -1.080 CAI AQ6 14 AQ6 CAC C13 C 0 1 Y N N 2.684 12.667 -17.362 -0.489 2.054 0.049 CAC AQ6 15 AQ6 NAH N3 N 0 1 N N N 3.531 12.515 -16.366 -1.224 3.045 0.682 NAH AQ6 16 AQ6 CAA C14 C 0 1 Y N N 2.007 13.902 -17.455 0.890 2.194 -0.104 CAA AQ6 17 AQ6 CAD C15 C 0 1 N N N 2.186 14.961 -16.497 1.582 3.390 0.405 CAD AQ6 18 AQ6 OAJ O1 O 0 1 N N N 2.985 14.837 -15.564 0.949 4.374 0.736 OAJ AQ6 19 AQ6 CAK C16 C 0 1 Y N N 1.467 16.168 -16.632 3.057 3.380 0.507 CAK AQ6 20 AQ6 CBE C17 C 0 1 Y N N 1.656 17.186 -15.761 3.724 4.359 1.236 CBE AQ6 21 AQ6 CBJ C18 C 0 1 Y N N 0.946 18.364 -15.874 5.105 4.333 1.320 CBJ AQ6 22 AQ6 CBI C19 C 0 1 Y N N 0.024 18.535 -16.894 5.828 3.340 0.685 CBI AQ6 23 AQ6 CBF C20 C 0 1 Y N N -0.137 17.504 -17.785 5.180 2.358 -0.044 CBF AQ6 24 AQ6 CAL C21 C 0 1 Y N N 0.558 16.327 -17.655 3.793 2.369 -0.139 CAL AQ6 25 AQ6 CAG C22 C 0 1 N N N 0.345 15.278 -18.589 3.083 1.327 -0.912 CAG AQ6 26 AQ6 OAQ O2 O 0 1 N N N -0.418 15.422 -19.558 3.695 0.600 -1.673 OAQ AQ6 27 AQ6 CAB C23 C 0 1 Y N N 1.055 14.058 -18.479 1.631 1.178 -0.752 CAB AQ6 28 AQ6 CAF C24 C 0 1 Y N N 0.829 13.014 -19.426 0.973 0.042 -1.240 CAF AQ6 29 AQ6 NAO N4 N 0 1 N N N -0.087 13.287 -20.457 1.693 -0.956 -1.880 NAO AQ6 30 AQ6 CAY C25 C 0 1 Y N N -0.775 12.288 -21.074 2.420 -1.878 -1.134 CAY AQ6 31 AQ6 CBD C26 C 0 1 Y N N -0.977 12.408 -22.460 2.319 -1.880 0.255 CBD AQ6 32 AQ6 CBA C27 C 0 1 Y N N -1.653 11.452 -23.225 3.030 -2.791 0.993 CBA AQ6 33 AQ6 CAR C28 C 0 1 Y N N -2.150 10.298 -22.618 3.856 -3.718 0.350 CAR AQ6 34 AQ6 CAP C29 C 0 1 N N N -2.828 9.310 -23.388 4.622 -4.699 1.141 CAP AQ6 35 AQ6 OAW O3 O 0 1 N N N -2.581 9.101 -24.651 4.535 -4.703 2.353 OAW AQ6 36 AQ6 OBB O4 O 0 1 N N N -3.674 8.596 -22.782 5.418 -5.591 0.520 OBB AQ6 37 AQ6 CAZ C30 C 0 1 Y N N -1.927 10.143 -21.252 3.955 -3.713 -1.045 CAZ AQ6 38 AQ6 CBC C31 C 0 1 Y N N -1.291 11.133 -20.502 3.242 -2.799 -1.777 CBC AQ6 39 AQ6 H1 H1 H 0 1 N N N 6.182 5.755 -16.850 -6.288 -1.942 1.397 H1 AQ6 40 AQ6 H2 H2 H 0 1 N N N 5.787 5.836 -18.601 -6.359 -2.869 -0.121 H2 AQ6 41 AQ6 H3 H3 H 0 1 N N N 3.807 4.209 -18.081 -8.738 -2.228 -0.402 H3 AQ6 42 AQ6 H4 H4 H 0 1 N N N 5.442 3.480 -17.942 -8.481 -3.071 1.144 H4 AQ6 43 AQ6 H5 H5 H 0 1 N N N 3.470 3.465 -15.876 -9.905 -1.064 1.450 H5 AQ6 44 AQ6 H6 H6 H 0 1 N N N 5.224 3.167 -15.626 -8.359 -0.888 2.314 H6 AQ6 45 AQ6 H7 H7 H 0 1 N N N 3.944 4.984 -14.064 -8.998 0.257 -0.442 H7 AQ6 46 AQ6 H8 H8 H 0 1 N N N 5.598 5.350 -14.660 -8.927 1.184 1.076 H8 AQ6 47 AQ6 H9 H9 H 0 1 N N N 4.521 7.363 -15.255 -6.805 1.386 -0.190 H9 AQ6 48 AQ6 H10 H10 H 0 1 N N N 2.926 6.568 -15.481 -6.549 0.543 1.357 H10 AQ6 49 AQ6 H11 H11 H 0 1 N N N 3.374 5.923 -17.695 -6.927 -0.797 -1.360 H11 AQ6 50 AQ6 H13 H13 H 0 1 N N N 5.451 8.642 -16.532 -4.686 0.442 1.270 H13 AQ6 51 AQ6 H14 H14 H 0 1 N N N 6.123 8.569 -18.197 -4.585 -1.332 1.381 H14 AQ6 52 AQ6 H15 H15 H 0 1 N N N 5.123 10.550 -18.820 -2.336 -0.272 1.529 H15 AQ6 53 AQ6 H16 H16 H 0 1 N N N 4.949 10.837 -17.056 -2.480 -1.306 0.088 H16 AQ6 54 AQ6 H17 H17 H 0 1 N N N 2.638 8.296 -16.711 -5.178 0.449 -2.359 H17 AQ6 55 AQ6 H18 H18 H 0 1 N N N 2.224 7.227 -18.094 -5.034 1.484 -0.918 H18 AQ6 56 AQ6 H19 H19 H 0 1 N N N 1.351 9.373 -18.381 -2.827 -0.264 -2.100 H19 AQ6 57 AQ6 H20 H20 H 0 1 N N N 2.640 9.025 -19.583 -2.929 1.510 -2.211 H20 AQ6 58 AQ6 H21 H21 H 0 1 N N N 1.365 10.976 -19.925 -0.910 -0.963 -1.457 H21 AQ6 59 AQ6 H22 H22 H 0 1 N N N 3.593 13.368 -15.847 -0.778 3.685 1.259 H22 AQ6 60 AQ6 H23 H23 H 0 1 N N N 3.211 11.782 -15.765 -2.183 3.097 0.549 H23 AQ6 61 AQ6 H24 H24 H 0 1 N N N 2.375 17.075 -14.963 3.165 5.138 1.734 H24 AQ6 62 AQ6 H25 H25 H 0 1 N N N 1.110 19.159 -15.162 5.622 5.094 1.886 H25 AQ6 63 AQ6 H26 H26 H 0 1 N N N -0.547 19.447 -16.985 6.905 3.331 0.758 H26 AQ6 64 AQ6 H27 H27 H 0 1 N N N -0.827 17.621 -18.608 5.751 1.585 -0.538 H27 AQ6 65 AQ6 H28 H28 H 0 1 N N N -0.236 14.234 -20.743 1.690 -1.011 -2.849 H28 AQ6 66 AQ6 H29 H29 H 0 1 N N N -0.590 13.284 -22.960 1.681 -1.164 0.751 H29 AQ6 67 AQ6 H30 H30 H 0 1 N N N -1.790 11.607 -24.285 2.952 -2.793 2.071 H30 AQ6 68 AQ6 H31 H31 H 0 1 N N N -4.038 7.957 -23.383 5.900 -6.214 1.080 H31 AQ6 69 AQ6 H32 H32 H 0 1 N N N -2.253 9.237 -20.763 4.593 -4.427 -1.544 H32 AQ6 70 AQ6 H33 H33 H 0 1 N N N -1.196 10.995 -19.435 3.314 -2.797 -2.855 H33 AQ6 71 # # 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 AQ6 OAW CAP DOUB N N 1 AQ6 CAP OBB SING N N 2 AQ6 CAP CAR SING N N 3 AQ6 CBA CAR DOUB Y N 4 AQ6 CBA CBD SING Y N 5 AQ6 CAR CAZ SING Y N 6 AQ6 CBD CAY DOUB Y N 7 AQ6 CAZ CBC DOUB Y N 8 AQ6 CAY CBC SING Y N 9 AQ6 CAY NAO SING N N 10 AQ6 NAO CAF SING N N 11 AQ6 OAQ CAG DOUB N N 12 AQ6 CAF CAI DOUB Y N 13 AQ6 CAF CAB SING Y N 14 AQ6 CAI CAE SING Y N 15 AQ6 CAG CAB SING N N 16 AQ6 CAG CAL SING N N 17 AQ6 CAS NAM SING N N 18 AQ6 CAS CAV SING N N 19 AQ6 CAB CAA DOUB Y N 20 AQ6 CAE NAM SING N N 21 AQ6 CAE CAC DOUB Y N 22 AQ6 NAM CAT SING N N 23 AQ6 NAN CAV SING N N 24 AQ6 NAN CAU SING N N 25 AQ6 NAN CAX SING N N 26 AQ6 CAT CAU SING N N 27 AQ6 CBF CAL DOUB Y N 28 AQ6 CBF CBI SING Y N 29 AQ6 CAL CAK SING Y N 30 AQ6 CBG CBK SING N N 31 AQ6 CBG CAX SING N N 32 AQ6 CBK CBM SING N N 33 AQ6 CAA CAC SING Y N 34 AQ6 CAA CAD SING N N 35 AQ6 CAC NAH SING N N 36 AQ6 CAX CBH SING N N 37 AQ6 CBI CBJ DOUB Y N 38 AQ6 CAK CAD SING N N 39 AQ6 CAK CBE DOUB Y N 40 AQ6 CAD OAJ DOUB N N 41 AQ6 CBM CBL SING N N 42 AQ6 CBJ CBE SING Y N 43 AQ6 CBH CBL SING N N 44 AQ6 CBG H1 SING N N 45 AQ6 CBG H2 SING N N 46 AQ6 CBK H3 SING N N 47 AQ6 CBK H4 SING N N 48 AQ6 CBM H5 SING N N 49 AQ6 CBM H6 SING N N 50 AQ6 CBL H7 SING N N 51 AQ6 CBL H8 SING N N 52 AQ6 CBH H9 SING N N 53 AQ6 CBH H10 SING N N 54 AQ6 CAX H11 SING N N 55 AQ6 CAU H13 SING N N 56 AQ6 CAU H14 SING N N 57 AQ6 CAT H15 SING N N 58 AQ6 CAT H16 SING N N 59 AQ6 CAV H17 SING N N 60 AQ6 CAV H18 SING N N 61 AQ6 CAS H19 SING N N 62 AQ6 CAS H20 SING N N 63 AQ6 CAI H21 SING N N 64 AQ6 NAH H22 SING N N 65 AQ6 NAH H23 SING N N 66 AQ6 CBE H24 SING N N 67 AQ6 CBJ H25 SING N N 68 AQ6 CBI H26 SING N N 69 AQ6 CBF H27 SING N N 70 AQ6 NAO H28 SING N N 71 AQ6 CBD H29 SING N N 72 AQ6 CBA H30 SING N N 73 AQ6 OBB H31 SING N N 74 AQ6 CAZ H32 SING N N 75 AQ6 CBC H33 SING N N 76 # # 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 AQ6 InChI InChI 1.03 "InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)" AQ6 InChIKey InChI 1.03 YLGUWQFLCMWHDK-UHFFFAOYSA-N AQ6 SMILES_CANONICAL CACTVS 3.385 "Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6" AQ6 SMILES CACTVS 3.385 "Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6" AQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O" AQ6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O" # _pdbx_chem_comp_identifier.comp_id AQ6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQ6 "Create component" 2018-11-15 PDBJ AQ6 "Initial release" 2020-01-22 RCSB ##