data_KAZ # _chem_comp.id KAZ _chem_comp.name "2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-08 _chem_comp.pdbx_modified_date 2019-08-09 _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 443.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAZ _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 6RNK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KAZ C1 C1 C 0 1 Y N N 1.126 8.352 22.368 -1.340 -3.022 -0.438 C1 KAZ 1 KAZ C2 C2 C 0 1 Y N N 1.541 7.329 21.504 -0.007 -2.794 -0.156 C2 KAZ 2 KAZ C3 C3 C 0 1 Y N N 1.151 7.356 20.154 0.405 -1.551 0.325 C3 KAZ 3 KAZ C11 C4 C 0 1 Y N N -1.853 11.826 18.084 -5.102 1.105 0.268 C11 KAZ 4 KAZ C12 C5 C 0 1 Y N N -1.431 12.514 16.924 -6.178 1.166 -0.609 C12 KAZ 5 KAZ C13 C6 C 0 1 Y N N -2.309 13.423 16.294 -7.099 2.190 -0.500 C13 KAZ 6 KAZ C14 C7 C 0 1 Y N N -3.607 13.629 16.787 -6.950 3.153 0.481 C14 KAZ 7 KAZ C15 C8 C 0 1 Y N N -4.020 12.945 17.935 -5.880 3.095 1.356 C15 KAZ 8 KAZ C16 C9 C 0 1 Y N N -3.151 12.039 18.576 -4.956 2.074 1.252 C16 KAZ 9 KAZ C17 C10 C 0 1 N N N -0.031 12.307 16.311 -6.340 0.117 -1.678 C17 KAZ 10 KAZ C18 C11 C 0 1 N N N 0.041 10.999 15.544 -7.060 -1.077 -1.106 C18 KAZ 11 KAZ C20 C12 C 0 1 Y N N 2.156 6.478 18.026 2.774 -2.322 0.432 C20 KAZ 12 KAZ C21 C13 C 0 1 Y N N 2.566 5.393 17.223 4.106 -2.089 0.710 C21 KAZ 13 KAZ C22 C14 C 0 1 Y N N 2.327 4.067 17.620 4.511 -0.854 1.181 C22 KAZ 14 KAZ C23 C15 C 0 1 Y N N 1.726 3.828 18.867 3.586 0.155 1.377 C23 KAZ 15 KAZ C24 C16 C 0 1 Y N N 1.331 4.907 19.673 2.251 -0.066 1.102 C24 KAZ 16 KAZ C25 C17 C 0 1 N N N 2.787 2.915 16.702 5.967 -0.606 1.482 C25 KAZ 17 KAZ C27 C18 C 0 1 N N N 2.220 1.005 15.277 8.094 -0.063 0.459 C27 KAZ 18 KAZ C28 C19 C 0 1 N N N 1.135 0.018 14.764 8.757 0.400 -0.840 C28 KAZ 19 KAZ C30 C20 C 0 1 N N N -0.549 1.826 15.087 6.788 1.700 -1.381 C30 KAZ 20 KAZ C4 C21 C 0 1 Y N N 0.393 8.445 19.680 -0.529 -0.539 0.521 C4 KAZ 21 KAZ C5 C22 C 0 1 Y N N 0.044 9.512 20.541 -1.873 -0.774 0.235 C5 KAZ 22 KAZ C6 C23 C 0 1 Y N N 0.431 9.460 21.886 -2.272 -2.021 -0.251 C6 KAZ 23 KAZ C7 C24 C 0 1 Y N N 1.557 6.234 19.267 1.837 -1.309 0.628 C7 KAZ 24 KAZ C8 C25 C 0 1 N N N -0.822 10.644 20.031 -2.873 0.296 0.440 C8 KAZ 25 KAZ N9 N1 N 0 1 N N N -1.020 10.840 18.697 -4.172 0.067 0.163 N9 KAZ 26 KAZ O10 O1 O 0 1 N N N -1.343 11.332 20.893 -2.523 1.382 0.860 O10 KAZ 27 KAZ O19 O2 O 0 1 N N N 0.246 9.945 16.311 -7.317 -2.141 -1.882 O19 KAZ 28 KAZ N26 N2 N 0 1 N N N 1.680 2.061 16.186 6.636 -0.093 0.279 N26 KAZ 29 KAZ N29 N3 N 0 1 N N N -0.029 0.745 14.193 8.246 1.730 -1.200 N29 KAZ 30 KAZ C31 C26 C 0 1 N N N 0.580 2.800 15.510 6.125 1.237 -0.081 C31 KAZ 31 KAZ C32 C27 C 0 1 N N N -1.096 -0.183 13.735 8.915 2.243 -2.404 C32 KAZ 32 KAZ O33 O3 O 0 1 N N N -0.075 10.905 14.323 -7.407 -1.075 0.052 O33 KAZ 33 KAZ H1 H1 H 0 1 N N N 1.348 8.281 23.423 -1.653 -3.986 -0.810 H1 KAZ 34 KAZ H2 H2 H 0 1 N N N 2.158 6.523 21.874 0.718 -3.579 -0.308 H2 KAZ 35 KAZ H3 H3 H 0 1 N N N -1.978 13.967 15.422 -7.935 2.238 -1.181 H3 KAZ 36 KAZ H4 H4 H 0 1 N N N -4.280 14.309 16.285 -7.672 3.953 0.564 H4 KAZ 37 KAZ H5 H5 H 0 1 N N N -5.010 13.112 18.333 -5.767 3.849 2.120 H5 KAZ 38 KAZ H6 H6 H 0 1 N N N -3.486 11.504 19.453 -4.123 2.027 1.938 H6 KAZ 39 KAZ H7 H7 H 0 1 N N N 0.716 12.292 17.118 -6.918 0.528 -2.506 H7 KAZ 40 KAZ H8 H8 H 0 1 N N N 0.187 13.139 15.625 -5.358 -0.190 -2.038 H8 KAZ 41 KAZ H9 H9 H 0 1 N N N 2.304 7.492 17.685 2.459 -3.286 0.060 H9 KAZ 42 KAZ H10 H10 H 0 1 N N N 3.072 5.585 16.288 4.833 -2.873 0.559 H10 KAZ 43 KAZ H11 H11 H 0 1 N N N 1.568 2.815 19.205 3.907 1.118 1.746 H11 KAZ 44 KAZ H12 H12 H 0 1 N N N 0.846 4.715 20.619 1.529 0.722 1.256 H12 KAZ 45 KAZ H13 H13 H 0 1 N N N 3.478 2.276 17.271 6.052 0.127 2.285 H13 KAZ 46 KAZ H14 H14 H 0 1 N N N 3.315 3.351 15.841 6.438 -1.539 1.790 H14 KAZ 47 KAZ H15 H15 H 0 1 N N N 2.983 0.431 15.824 8.450 -1.062 0.713 H15 KAZ 48 KAZ H16 H16 H 0 1 N N N 2.683 1.496 14.408 8.347 0.628 1.263 H16 KAZ 49 KAZ H17 H17 H 0 1 N N N 0.792 -0.605 15.603 9.836 0.451 -0.700 H17 KAZ 50 KAZ H18 H18 H 0 1 N N N 1.574 -0.624 13.986 8.526 -0.306 -1.638 H18 KAZ 51 KAZ H19 H19 H 0 1 N N N -1.327 2.390 14.552 6.432 2.699 -1.634 H19 KAZ 52 KAZ H20 H20 H 0 1 N N N -0.983 1.368 15.988 6.535 1.009 -2.184 H20 KAZ 53 KAZ H21 H21 H 0 1 N N N 0.075 8.465 18.648 -0.214 0.424 0.893 H21 KAZ 54 KAZ H22 H22 H 0 1 N N N 0.191 10.278 22.549 -3.313 -2.205 -0.473 H22 KAZ 55 KAZ H23 H23 H 0 1 N N N -0.528 10.226 18.079 -4.461 -0.819 -0.108 H23 KAZ 56 KAZ H24 H24 H 0 1 N N N 0.283 9.163 15.772 -7.782 -2.883 -1.471 H24 KAZ 57 KAZ H27 H27 H 0 1 N N N 0.978 3.303 14.616 6.356 1.943 0.716 H27 KAZ 58 KAZ H28 H28 H 0 1 N N N 0.170 3.551 16.201 5.045 1.186 -0.221 H28 KAZ 59 KAZ H29 H29 H 0 1 N N N -1.934 0.397 13.321 8.736 1.562 -3.236 H29 KAZ 60 KAZ H30 H30 H 0 1 N N N -0.693 -0.850 12.958 8.518 3.228 -2.648 H30 KAZ 61 KAZ H31 H31 H 0 1 N N N -1.450 -0.783 14.586 9.987 2.318 -2.220 H31 KAZ 62 # # 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 KAZ C32 N29 SING N N 1 KAZ N29 C28 SING N N 2 KAZ N29 C30 SING N N 3 KAZ O33 C18 DOUB N N 4 KAZ C28 C27 SING N N 5 KAZ C30 C31 SING N N 6 KAZ C27 N26 SING N N 7 KAZ C31 N26 SING N N 8 KAZ C18 O19 SING N N 9 KAZ C18 C17 SING N N 10 KAZ N26 C25 SING N N 11 KAZ C13 C14 DOUB Y N 12 KAZ C13 C12 SING Y N 13 KAZ C17 C12 SING N N 14 KAZ C25 C22 SING N N 15 KAZ C14 C15 SING Y N 16 KAZ C12 C11 DOUB Y N 17 KAZ C21 C22 DOUB Y N 18 KAZ C21 C20 SING Y N 19 KAZ C22 C23 SING Y N 20 KAZ C15 C16 DOUB Y N 21 KAZ C20 C7 DOUB Y N 22 KAZ C11 C16 SING Y N 23 KAZ C11 N9 SING N N 24 KAZ N9 C8 SING N N 25 KAZ C23 C24 DOUB Y N 26 KAZ C7 C24 SING Y N 27 KAZ C7 C3 SING N N 28 KAZ C4 C3 DOUB Y N 29 KAZ C4 C5 SING Y N 30 KAZ C8 C5 SING N N 31 KAZ C8 O10 DOUB N N 32 KAZ C3 C2 SING Y N 33 KAZ C5 C6 DOUB Y N 34 KAZ C2 C1 DOUB Y N 35 KAZ C6 C1 SING Y N 36 KAZ C1 H1 SING N N 37 KAZ C2 H2 SING N N 38 KAZ C13 H3 SING N N 39 KAZ C14 H4 SING N N 40 KAZ C15 H5 SING N N 41 KAZ C16 H6 SING N N 42 KAZ C17 H7 SING N N 43 KAZ C17 H8 SING N N 44 KAZ C20 H9 SING N N 45 KAZ C21 H10 SING N N 46 KAZ C23 H11 SING N N 47 KAZ C24 H12 SING N N 48 KAZ C25 H13 SING N N 49 KAZ C25 H14 SING N N 50 KAZ C27 H15 SING N N 51 KAZ C27 H16 SING N N 52 KAZ C28 H17 SING N N 53 KAZ C28 H18 SING N N 54 KAZ C30 H19 SING N N 55 KAZ C30 H20 SING N N 56 KAZ C4 H21 SING N N 57 KAZ C6 H22 SING N N 58 KAZ N9 H23 SING N N 59 KAZ O19 H24 SING N N 60 KAZ C31 H27 SING N N 61 KAZ C31 H28 SING N N 62 KAZ C32 H29 SING N N 63 KAZ C32 H30 SING N N 64 KAZ C32 H31 SING N N 65 # # 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 KAZ InChI InChI 1.03 "InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)" KAZ InChIKey InChI 1.03 UTWXDNZWMQAUKL-UHFFFAOYSA-N KAZ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O" KAZ SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O" KAZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(=O)O" KAZ SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(=O)O" # _pdbx_chem_comp_identifier.comp_id KAZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic 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 KAZ "Create component" 2019-05-08 EBI KAZ "Initial release" 2019-08-14 RCSB ##