data_B5B # _chem_comp.id B5B _chem_comp.name "1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-13 _chem_comp.pdbx_modified_date 2018-10-05 _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 308.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5B _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 6EHA _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 B5B C10 C1 C 0 1 N N N 15.167 -0.223 35.182 1.338 0.146 -1.625 C10 B5B 1 B5B C15 C2 C 0 1 Y N N 13.082 1.252 38.808 6.237 -1.164 1.202 C15 B5B 2 B5B C17 C3 C 0 1 Y N N 14.600 2.105 37.734 4.944 0.560 1.316 C17 B5B 3 B5B C20 C4 C 0 1 Y N N 14.370 -4.181 29.452 -5.604 -0.993 0.313 C20 B5B 4 B5B C21 C5 C 0 1 Y N N 13.226 -4.896 29.248 -5.579 -0.647 1.652 C21 B5B 5 B5B C22 C6 C 0 1 Y N N 12.197 -4.756 30.191 -4.375 -0.385 2.281 C22 B5B 6 B5B C01 C7 C 0 1 N N N 16.028 -0.047 31.012 -1.577 3.611 0.525 C01 B5B 7 B5B C02 C8 C 0 1 N N N 16.813 -0.611 32.186 -1.542 2.376 -0.378 C02 B5B 8 B5B C03 C9 C 0 1 N N N 18.295 -0.781 31.789 -0.781 2.705 -1.663 C03 B5B 9 B5B C04 C10 C 0 1 N N N 16.210 -1.884 32.827 -0.838 1.230 0.352 C04 B5B 10 B5B C05 C11 C 0 1 Y N N 14.754 -1.719 33.236 -0.911 -0.020 -0.486 C05 B5B 11 B5B C06 C12 C 0 1 Y N N 13.617 -2.229 32.663 -1.943 -0.902 -0.539 C06 B5B 12 B5B N07 N1 N 0 1 Y N N 12.573 -1.815 33.345 -1.607 -1.875 -1.409 N07 B5B 13 B5B C08 C13 C 0 1 Y N N 13.010 -1.057 34.335 -0.420 -1.629 -1.889 C08 B5B 14 B5B N09 N2 N 0 1 Y N N 14.360 -0.992 34.265 0.045 -0.483 -1.346 N09 B5B 15 B5B C11 C14 C 0 1 N N N 15.008 1.267 34.867 2.358 -0.294 -0.572 C11 B5B 16 B5B C12 C15 C 0 1 N N N 13.744 1.869 35.429 3.708 0.363 -0.864 C12 B5B 17 B5B N13 N3 N 0 1 Y N N 13.664 1.695 36.858 4.684 -0.059 0.144 N13 B5B 18 B5B C14 C16 C 0 1 Y N N 12.708 1.139 37.519 5.507 -1.150 0.071 C14 B5B 19 B5B N16 N4 N 0 1 Y N N 14.244 1.821 38.982 5.871 -0.109 1.946 N16 B5B 20 B5B C18 C17 C 0 1 Y N N 13.491 -3.145 31.460 -3.212 -0.811 0.225 C18 B5B 21 B5B C19 C18 C 0 1 Y N N 14.498 -3.319 30.531 -4.427 -1.079 -0.403 C19 B5B 22 B5B C23 C19 C 0 1 Y N N 12.335 -3.876 31.281 -3.192 -0.468 1.576 C23 B5B 23 B5B H1 H1 H 0 1 N N N 14.838 -0.418 36.213 1.684 -0.156 -2.614 H1 B5B 24 B5B H2 H2 H 0 1 N N N 16.223 -0.511 35.073 1.229 1.230 -1.594 H2 B5B 25 B5B H3 H3 H 0 1 N N N 12.472 0.902 39.628 6.984 -1.898 1.467 H3 B5B 26 B5B H4 H4 H 0 1 N N N 15.520 2.600 37.459 4.461 1.457 1.675 H4 B5B 27 B5B H5 H5 H 0 1 N N N 15.192 -4.288 28.760 -6.546 -1.201 -0.173 H5 B5B 28 B5B H6 H6 H 0 1 N N N 13.117 -5.546 28.392 -6.502 -0.580 2.208 H6 B5B 29 B5B H7 H7 H 0 1 N N N 11.289 -5.330 30.080 -4.361 -0.115 3.327 H7 B5B 30 B5B H8 H8 H 0 1 N N N 14.973 0.072 31.299 -0.558 3.909 0.772 H8 B5B 31 B5B H9 H9 H 0 1 N N N 16.444 0.931 30.729 -2.079 4.427 0.005 H9 B5B 32 B5B H10 H10 H 0 1 N N N 16.100 -0.737 30.158 -2.119 3.376 1.441 H10 B5B 33 B5B H11 H11 H 0 1 N N N 16.795 0.161 32.969 -2.561 2.078 -0.625 H11 B5B 34 B5B H12 H12 H 0 1 N N N 18.859 -1.189 32.641 -0.756 1.826 -2.307 H12 B5B 35 B5B H13 H13 H 0 1 N N N 18.369 -1.471 30.936 -1.283 3.522 -2.184 H13 B5B 36 B5B H14 H14 H 0 1 N N N 18.713 0.196 31.507 0.238 3.004 -1.416 H14 B5B 37 B5B H15 H15 H 0 1 N N N 16.277 -2.707 32.100 0.206 1.494 0.521 H15 B5B 38 B5B H16 H16 H 0 1 N N N 16.798 -2.136 33.722 -1.327 1.055 1.310 H16 B5B 39 B5B H17 H17 H 0 1 N N N 12.393 -0.571 35.076 0.105 -2.241 -2.609 H17 B5B 40 B5B H18 H18 H 0 1 N N N 15.868 1.806 35.290 2.013 0.008 0.416 H18 B5B 41 B5B H19 H19 H 0 1 N N N 14.998 1.393 33.774 2.467 -1.378 -0.604 H19 B5B 42 B5B H20 H20 H 0 1 N N N 13.728 2.944 35.199 4.054 0.061 -1.853 H20 B5B 43 B5B H21 H21 H 0 1 N N N 12.877 1.380 34.961 3.599 1.447 -0.833 H21 B5B 44 B5B H22 H22 H 0 1 N N N 11.810 0.685 37.128 5.560 -1.864 -0.738 H22 B5B 45 B5B H23 H23 H 0 1 N N N 15.417 -2.764 30.649 -4.447 -1.355 -1.447 H23 B5B 46 B5B H24 H24 H 0 1 N N N 11.524 -3.772 31.987 -2.253 -0.263 2.068 H24 B5B 47 # 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 B5B C21 C20 DOUB Y N 1 B5B C21 C22 SING Y N 2 B5B C20 C19 SING Y N 3 B5B C22 C23 DOUB Y N 4 B5B C19 C18 DOUB Y N 5 B5B C01 C02 SING N N 6 B5B C23 C18 SING Y N 7 B5B C18 C06 SING N N 8 B5B C03 C02 SING N N 9 B5B C02 C04 SING N N 10 B5B C06 C05 DOUB Y N 11 B5B C06 N07 SING Y N 12 B5B C04 C05 SING N N 13 B5B C05 N09 SING Y N 14 B5B N07 C08 DOUB Y N 15 B5B N09 C08 SING Y N 16 B5B N09 C10 SING N N 17 B5B C11 C10 SING N N 18 B5B C11 C12 SING N N 19 B5B C12 N13 SING N N 20 B5B N13 C14 SING Y N 21 B5B N13 C17 SING Y N 22 B5B C14 C15 DOUB Y N 23 B5B C17 N16 DOUB Y N 24 B5B C15 N16 SING Y N 25 B5B C10 H1 SING N N 26 B5B C10 H2 SING N N 27 B5B C15 H3 SING N N 28 B5B C17 H4 SING N N 29 B5B C20 H5 SING N N 30 B5B C21 H6 SING N N 31 B5B C22 H7 SING N N 32 B5B C01 H8 SING N N 33 B5B C01 H9 SING N N 34 B5B C01 H10 SING N N 35 B5B C02 H11 SING N N 36 B5B C03 H12 SING N N 37 B5B C03 H13 SING N N 38 B5B C03 H14 SING N N 39 B5B C04 H15 SING N N 40 B5B C04 H16 SING N N 41 B5B C08 H17 SING N N 42 B5B C11 H18 SING N N 43 B5B C11 H19 SING N N 44 B5B C12 H20 SING N N 45 B5B C12 H21 SING N N 46 B5B C14 H22 SING N N 47 B5B C19 H23 SING N N 48 B5B C23 H24 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 B5B InChI InChI 1.03 "InChI=1S/C19H24N4/c1-16(2)13-18-19(17-7-4-3-5-8-17)21-15-23(18)11-6-10-22-12-9-20-14-22/h3-5,7-9,12,14-16H,6,10-11,13H2,1-2H3" B5B InChIKey InChI 1.03 WJQVYWBLSJRHQE-UHFFFAOYSA-N B5B SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1n(CCCn2ccnc2)cnc1c3ccccc3" B5B SMILES CACTVS 3.385 "CC(C)Cc1n(CCCn2ccnc2)cnc1c3ccccc3" B5B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1c(ncn1CCCn2ccnc2)c3ccccc3" B5B SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1c(ncn1CCCn2ccnc2)c3ccccc3" # 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 B5B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B5B "Create component" 2017-09-13 EBI B5B "Initial release" 2018-10-10 RCSB #