data_MWB # _chem_comp.id MWB _chem_comp.name "N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CD27 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-04 _chem_comp.pdbx_modified_date 2021-03-01 _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 335.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWB _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 4OCD _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 MWB C1 C1 C 0 1 Y N N -14.911 -14.247 11.716 -3.803 -0.946 0.204 C1 MWB 1 MWB C2 C2 C 0 1 Y N N -15.258 -16.832 12.648 -1.264 -1.863 -0.413 C2 MWB 2 MWB C3 C3 C 0 1 Y N N -15.286 -15.257 10.854 -3.595 -2.296 -0.048 C3 MWB 3 MWB C4 C4 C 0 1 Y N N -14.717 -14.541 13.052 -2.739 -0.056 0.147 C4 MWB 4 MWB C5 C5 C 0 1 Y N N -14.896 -15.825 13.516 -1.473 -0.513 -0.161 C5 MWB 5 MWB C6 C6 C 0 1 Y N N -15.451 -16.536 11.310 -2.329 -2.753 -0.355 C6 MWB 6 MWB C7 C7 C 0 1 Y N N -16.940 -19.367 11.779 2.336 -1.678 -0.936 C7 MWB 7 MWB C8 C8 C 0 1 Y N N -16.283 -21.606 13.238 2.182 -0.344 1.491 C8 MWB 8 MWB C9 C9 C 0 1 Y N N -16.016 -19.271 12.799 1.144 -1.663 -0.223 C9 MWB 9 MWB C10 C10 C 0 1 Y N N -17.531 -20.572 11.493 3.447 -1.028 -0.437 C10 MWB 10 MWB C11 C11 C 0 1 Y N N -17.212 -21.704 12.228 3.373 -0.359 0.777 C11 MWB 11 MWB C12 C12 C 0 1 Y N N -15.676 -20.400 13.513 1.069 -0.989 0.990 C12 MWB 12 MWB N1 N1 N 0 1 N N N -15.435 -18.082 13.261 0.019 -2.326 -0.726 N1 MWB 13 MWB C13 C13 C 0 1 N N N -18.070 -23.616 10.927 5.427 0.842 0.421 C13 MWB 14 MWB N2 N2 N 0 1 N N N -18.866 -24.665 10.794 6.603 1.397 0.846 N2 MWB 15 MWB N3 N3 N 0 1 N N N -17.446 -23.346 9.775 5.262 0.864 -0.862 N3 MWB 16 MWB C14 C14 C 0 1 N N N -15.161 -12.322 10.186 -5.463 0.794 0.153 C14 MWB 17 MWB N4 N4 N 0 1 N N N -16.355 -12.525 9.658 -4.709 1.576 -0.549 N4 MWB 18 MWB N5 N5 N 0 1 N N N -14.774 -11.032 9.917 -6.666 1.341 0.506 N5 MWB 19 MWB N6 N6 N 0 1 N N N -14.652 -12.910 11.360 -5.089 -0.481 0.511 N6 MWB 20 MWB N7 N7 N 0 1 N N N -17.871 -22.943 12.077 4.501 0.301 1.283 N7 MWB 21 MWB C15 C15 C 0 1 N N N -18.755 -25.277 9.488 7.345 1.872 -0.334 C15 MWB 22 MWB C16 C16 C 0 1 N N N -17.858 -24.291 8.733 6.416 1.503 -1.508 C16 MWB 23 MWB C17 C17 C 0 1 N N N -16.702 -11.517 8.664 -5.382 2.864 -0.766 C17 MWB 24 MWB C18 C18 C 0 1 N N N -15.638 -10.428 8.892 -6.732 2.707 -0.039 C18 MWB 25 MWB H1 H1 H 0 1 N N N -15.451 -15.036 9.810 -4.422 -2.988 -0.003 H1 MWB 26 MWB H2 H2 H 0 1 N N N -14.423 -13.759 13.737 -2.901 0.993 0.343 H2 MWB 27 MWB H3 H3 H 0 1 N N N -14.752 -16.044 14.564 -0.645 0.179 -0.206 H3 MWB 28 MWB H4 H4 H 0 1 N N N -15.733 -17.319 10.622 -2.167 -3.802 -0.552 H4 MWB 29 MWB H5 H5 H 0 1 N N N -17.199 -18.491 11.204 2.395 -2.202 -1.879 H5 MWB 30 MWB H6 H6 H 0 1 N N N -16.028 -22.480 13.819 2.124 0.180 2.434 H6 MWB 31 MWB H7 H7 H 0 1 N N N -18.250 -20.639 10.690 4.374 -1.039 -0.992 H7 MWB 32 MWB H8 H8 H 0 1 N N N -14.930 -20.339 14.292 0.143 -0.978 1.545 H8 MWB 33 MWB H9 H9 H 0 1 N N N -15.083 -18.134 14.196 0.129 -3.106 -1.291 H9 MWB 34 MWB H10 H10 H 0 1 N N N -19.475 -24.997 11.514 6.898 1.465 1.767 H10 MWB 35 MWB H15 H15 H 0 1 N N N -14.007 -10.566 10.359 -7.358 0.904 1.026 H15 MWB 36 MWB H17 H17 H 0 1 N N N -14.083 -12.354 11.966 -5.716 -1.058 0.975 H17 MWB 37 MWB H18 H18 H 0 1 N N N -18.227 -23.365 12.910 4.629 0.377 2.242 H18 MWB 38 MWB H19 H19 H 0 1 N N N -19.740 -25.367 9.006 7.495 2.951 -0.285 H19 MWB 39 MWB H20 H20 H 0 1 N N N -16.987 -24.803 8.299 6.912 0.804 -2.182 H20 MWB 40 MWB H21 H21 H 0 1 N N N -17.715 -11.123 8.837 -4.803 3.676 -0.325 H21 MWB 41 MWB H22 H22 H 0 1 N N N -16.637 -11.927 7.645 -5.538 3.039 -1.830 H22 MWB 42 MWB H23 H23 H 0 1 N N N -15.076 -10.223 7.969 -7.560 2.801 -0.742 H23 MWB 43 MWB H24 H24 H 0 1 N N N -16.095 -9.497 9.257 -6.824 3.438 0.764 H24 MWB 44 MWB H11 H11 H 0 1 N N N -18.287 -26.270 9.553 8.300 1.356 -0.422 H11 MWB 45 MWB H12 H12 H 0 1 N N N -18.418 -23.780 7.936 6.106 2.399 -2.046 H12 MWB 46 # # 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 MWB C17 C18 SING N N 1 MWB C17 N4 SING N N 2 MWB C16 C15 SING N N 3 MWB C16 N3 SING N N 4 MWB C18 N5 SING N N 5 MWB C15 N2 SING N N 6 MWB N4 C14 DOUB N N 7 MWB N3 C13 DOUB N N 8 MWB N5 C14 SING N N 9 MWB C14 N6 SING N N 10 MWB N2 C13 SING N N 11 MWB C3 C6 DOUB Y N 12 MWB C3 C1 SING Y N 13 MWB C13 N7 SING N N 14 MWB C6 C2 SING Y N 15 MWB N6 C1 SING N N 16 MWB C10 C7 DOUB Y N 17 MWB C10 C11 SING Y N 18 MWB C1 C4 DOUB Y N 19 MWB C7 C9 SING Y N 20 MWB N7 C11 SING N N 21 MWB C11 C8 DOUB Y N 22 MWB C2 N1 SING N N 23 MWB C2 C5 DOUB Y N 24 MWB C9 N1 SING N N 25 MWB C9 C12 DOUB Y N 26 MWB C4 C5 SING Y N 27 MWB C8 C12 SING Y N 28 MWB C3 H1 SING N N 29 MWB C4 H2 SING N N 30 MWB C5 H3 SING N N 31 MWB C6 H4 SING N N 32 MWB C7 H5 SING N N 33 MWB C8 H6 SING N N 34 MWB C10 H7 SING N N 35 MWB C12 H8 SING N N 36 MWB N1 H9 SING N N 37 MWB N2 H10 SING N N 38 MWB N5 H15 SING N N 39 MWB N6 H17 SING N N 40 MWB N7 H18 SING N N 41 MWB C15 H19 SING N N 42 MWB C16 H20 SING N N 43 MWB C17 H21 SING N N 44 MWB C17 H22 SING N N 45 MWB C18 H23 SING N N 46 MWB C18 H24 SING N N 47 MWB C15 H11 SING N N 48 MWB C16 H12 SING N N 49 # # 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 MWB SMILES ACDLabs 12.01 "N4=C(Nc3ccc(Nc2ccc(NC1=NCCN1)cc2)cc3)NCC4" MWB InChI InChI 1.03 "InChI=1S/C18H21N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-8,23H,9-12H2,(H2,19,20,24)(H2,21,22,25)" MWB InChIKey InChI 1.03 AJWTXSLKVJNYAB-UHFFFAOYSA-N MWB SMILES_CANONICAL CACTVS 3.385 "C1CN=C(N1)Nc2ccc(Nc3ccc(NC4=NCCN4)cc3)cc2" MWB SMILES CACTVS 3.385 "C1CN=C(N1)Nc2ccc(Nc3ccc(NC4=NCCN4)cc3)cc2" MWB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Nc2ccc(cc2)NC3=NCCN3)NC4=NCCN4" MWB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Nc2ccc(cc2)NC3=NCCN3)NC4=NCCN4" # # 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 MWB "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4,5-dihydro-1H-imidazol-2-yl)-N'-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine" MWB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MWB "Create component" 2014-02-04 RCSB MWB "Initial release" 2014-06-11 RCSB MWB "Modify synonyms" 2014-12-03 RCSB MWB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MWB _pdbx_chem_comp_synonyms.name CD27 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##