data_7Y0 # _chem_comp.id 7Y0 _chem_comp.name "4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 Cl4 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-07 _chem_comp.pdbx_modified_date 2017-05-26 _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 620.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Y0 _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 5X1W _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 7Y0 C1 C1 C 0 1 Y N N 14.169 5.989 11.803 7.581 1.835 2.231 C1 7Y0 1 7Y0 C2 C2 C 0 1 Y N N 3.042 1.774 13.235 -7.311 -1.994 2.243 C2 7Y0 2 7Y0 C3 C3 C 0 1 Y N N 13.273 6.737 12.523 7.508 0.475 2.017 C3 7Y0 3 7Y0 C4 C4 C 0 1 Y N N 3.817 1.291 12.213 -7.226 -0.621 2.141 C4 7Y0 4 7Y0 C5 C5 C 0 1 Y N N 14.704 4.856 12.349 7.332 2.717 1.194 C5 7Y0 5 7Y0 C6 C6 C 0 1 Y N N 3.299 1.399 14.521 -7.252 -2.782 1.106 C6 7Y0 6 7Y0 C7 C7 C 0 1 Y N N 10.050 7.386 12.700 4.532 -1.481 0.341 C7 7Y0 7 7Y0 C8 C8 C 0 1 Y N N 6.208 2.280 10.232 -4.429 1.440 0.466 C8 7Y0 8 7Y0 C9 C9 C 0 1 Y N N 9.517 7.853 14.823 5.557 -3.481 0.240 C9 7Y0 9 7Y0 C10 C10 C 0 1 Y N N 7.364 0.491 9.544 -5.462 3.430 0.280 C10 7Y0 10 7Y0 C11 C11 C 0 1 Y N N 12.871 6.332 13.769 7.182 -0.014 0.750 C11 7Y0 11 7Y0 C12 C12 C 0 1 Y N N 4.885 0.473 12.473 -7.080 -0.025 0.886 C12 7Y0 12 7Y0 C13 C13 C 0 1 Y N N 10.560 7.446 14.022 5.791 -2.124 0.371 C13 7Y0 13 7Y0 C14 C14 C 0 1 Y N N 6.388 0.886 10.424 -5.686 2.085 0.516 C14 7Y0 14 7Y0 C15 C15 C 0 1 Y N N 14.330 4.470 13.610 7.008 2.241 -0.065 C15 7Y0 15 7Y0 C16 C16 C 0 1 Y N N 4.342 0.548 14.780 -7.113 -2.198 -0.142 C16 7Y0 16 7Y0 C17 C17 C 0 1 Y N N 13.416 5.199 14.336 6.932 0.881 -0.294 C17 7Y0 17 7Y0 C18 C18 C 0 1 Y N N 5.145 0.072 13.764 -7.021 -0.824 -0.258 C18 7Y0 18 7Y0 C19 C19 C 0 1 Y N N 8.712 7.729 12.715 3.590 -2.456 0.195 C19 7Y0 19 7Y0 C20 C20 C 0 1 Y N N 7.077 2.723 9.258 -3.497 2.402 0.211 C20 7Y0 20 7Y0 C21 C21 C 0 1 N N N 11.911 7.193 14.542 7.103 -1.471 0.515 C21 7Y0 21 7Y0 C22 C22 C 0 1 N N N 5.699 -0.055 11.320 -6.989 1.446 0.770 C22 7Y0 22 7Y0 C23 C23 C 0 1 N N N 7.801 7.800 11.573 2.139 -2.245 0.115 C23 7Y0 23 7Y0 C24 C24 C 0 1 N N N 7.228 4.100 8.738 -2.052 2.184 0.074 C24 7Y0 24 7Y0 C25 C25 C 0 1 N N N 7.116 8.436 14.559 3.575 -4.974 -0.021 C25 7Y0 25 7Y0 C26 C26 C 0 1 N N N 8.819 1.542 7.827 -3.497 4.900 -0.168 C26 7Y0 26 7Y0 C27 C27 C 0 1 N N N 7.690 7.207 9.186 0.192 -0.781 0.115 C27 7Y0 27 7Y0 C28 C28 C 0 1 N N N 6.408 6.417 9.019 -0.105 0.720 0.074 C28 7Y0 28 7Y0 N29 N1 N 0 1 Y N N 8.412 8.015 14.033 4.233 -3.674 0.134 N29 7Y0 29 7Y0 N30 N2 N 0 1 Y N N 7.778 1.595 8.851 -4.144 3.614 0.104 N30 7Y0 30 7Y0 N31 N3 N 0 1 N N N 8.232 7.010 10.513 1.641 -0.993 0.087 N31 7Y0 31 7Y0 N32 N4 N 0 1 N N N 6.582 5.069 9.529 -1.554 0.932 0.103 N32 7Y0 32 7Y0 O33 O1 O 0 1 N N N 12.307 7.726 15.568 8.122 -2.131 0.439 O33 7Y0 33 7Y0 O34 O2 O 0 1 N N N 5.702 -1.260 11.102 -7.989 2.128 0.885 O34 7Y0 34 7Y0 O35 O3 O 0 1 N N N 6.796 8.498 11.530 1.387 -3.201 0.075 O35 7Y0 35 7Y0 O36 O4 O 0 1 N N N 7.828 4.379 7.708 -1.304 3.134 -0.065 O36 7Y0 36 7Y0 CL1 CL1 CL 0 0 N N N 15.022 3.059 14.264 6.697 3.356 -1.359 CL1 7Y0 37 7Y0 CL2 CL2 CL 0 0 N N N 4.620 0.090 16.393 -7.038 -3.195 -1.561 CL2 7Y0 38 7Y0 CL3 CL3 CL 0 0 N N N 12.972 4.664 15.912 6.527 0.285 -1.873 CL3 7Y0 39 7Y0 CL4 CL4 CL 0 0 N N N 6.449 -0.995 14.135 -6.840 -0.094 -1.822 CL4 7Y0 40 7Y0 H1 H1 H 0 1 N N N 14.451 6.295 10.806 7.828 2.214 3.212 H1 7Y0 41 7Y0 H2 H2 H 0 1 N N N 2.228 2.451 13.022 -7.419 -2.456 3.213 H2 7Y0 42 7Y0 H3 H3 H 0 1 N N N 12.881 7.652 12.105 7.703 -0.212 2.828 H3 7Y0 43 7Y0 H4 H4 H 0 1 N N N 3.584 1.558 11.193 -7.273 -0.009 3.029 H4 7Y0 44 7Y0 H5 H5 H 0 1 N N N 15.417 4.268 11.790 7.390 3.781 1.368 H5 7Y0 45 7Y0 H6 H6 H 0 1 N N N 2.686 1.770 15.329 -7.315 -3.856 1.193 H6 7Y0 46 7Y0 H7 H7 H 0 1 N N N 10.617 7.115 11.822 4.350 -0.420 0.423 H7 7Y0 47 7Y0 H8 H8 H 0 1 N N N 5.501 2.898 10.766 -4.242 0.386 0.607 H8 7Y0 48 7Y0 H9 H9 H 0 1 N N N 9.563 8.016 15.890 6.311 -4.254 0.225 H9 7Y0 49 7Y0 H10 H10 H 0 1 N N N 7.739 -0.514 9.420 -6.218 4.201 0.251 H10 7Y0 50 7Y0 H11 H11 H 0 1 N N N 7.192 8.587 15.646 3.536 -5.238 -1.078 H11 7Y0 51 7Y0 H12 H12 H 0 1 N N N 6.814 9.378 14.078 4.137 -5.733 0.523 H12 7Y0 52 7Y0 H13 H13 H 0 1 N N N 6.365 7.660 14.349 2.561 -4.918 0.377 H13 7Y0 53 7Y0 H14 H14 H 0 1 N N N 9.185 0.509 7.729 -3.510 5.095 -1.240 H14 7Y0 54 7Y0 H15 H15 H 0 1 N N N 8.404 1.877 6.865 -4.032 5.694 0.353 H15 7Y0 55 7Y0 H16 H16 H 0 1 N N N 9.651 2.200 8.116 -2.465 4.868 0.183 H16 7Y0 56 7Y0 H17 H17 H 0 1 N N N 8.424 6.869 8.440 -0.220 -1.207 1.030 H17 7Y0 57 7Y0 H18 H18 H 0 1 N N N 7.480 8.276 9.035 -0.263 -1.265 -0.749 H18 7Y0 58 7Y0 H19 H19 H 0 1 N N N 5.599 6.914 9.574 0.351 1.204 0.938 H19 7Y0 59 7Y0 H20 H20 H 0 1 N N N 6.145 6.371 7.952 0.307 1.146 -0.841 H20 7Y0 60 7Y0 H21 H21 H 0 1 N N N 8.920 6.302 10.669 2.242 -0.233 0.047 H21 7Y0 61 7Y0 H22 H22 H 0 1 N N N 6.244 4.830 10.439 -2.155 0.172 0.142 H22 7Y0 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 7Y0 O36 C24 DOUB N N 1 7Y0 C26 N30 SING N N 2 7Y0 C24 C20 SING N N 3 7Y0 C24 N32 SING N N 4 7Y0 N30 C20 SING Y N 5 7Y0 N30 C10 SING Y N 6 7Y0 C28 C27 SING N N 7 7Y0 C28 N32 SING N N 8 7Y0 C27 N31 SING N N 9 7Y0 C20 C8 DOUB Y N 10 7Y0 C10 C14 DOUB Y N 11 7Y0 C8 C14 SING Y N 12 7Y0 C14 C22 SING N N 13 7Y0 N31 C23 SING N N 14 7Y0 O34 C22 DOUB N N 15 7Y0 C22 C12 SING N N 16 7Y0 O35 C23 DOUB N N 17 7Y0 C23 C19 SING N N 18 7Y0 C1 C5 DOUB Y N 19 7Y0 C1 C3 SING Y N 20 7Y0 C4 C12 DOUB Y N 21 7Y0 C4 C2 SING Y N 22 7Y0 C5 C15 SING Y N 23 7Y0 C12 C18 SING Y N 24 7Y0 C3 C11 DOUB Y N 25 7Y0 C7 C19 DOUB Y N 26 7Y0 C7 C13 SING Y N 27 7Y0 C19 N29 SING Y N 28 7Y0 C2 C6 DOUB Y N 29 7Y0 C15 CL1 SING N N 30 7Y0 C15 C17 DOUB Y N 31 7Y0 C18 CL4 SING N N 32 7Y0 C18 C16 DOUB Y N 33 7Y0 C11 C17 SING Y N 34 7Y0 C11 C21 SING N N 35 7Y0 C13 C21 SING N N 36 7Y0 C13 C9 DOUB Y N 37 7Y0 N29 C25 SING N N 38 7Y0 N29 C9 SING Y N 39 7Y0 C17 CL3 SING N N 40 7Y0 C6 C16 SING Y N 41 7Y0 C21 O33 DOUB N N 42 7Y0 C16 CL2 SING N N 43 7Y0 C1 H1 SING N N 44 7Y0 C2 H2 SING N N 45 7Y0 C3 H3 SING N N 46 7Y0 C4 H4 SING N N 47 7Y0 C5 H5 SING N N 48 7Y0 C6 H6 SING N N 49 7Y0 C7 H7 SING N N 50 7Y0 C8 H8 SING N N 51 7Y0 C9 H9 SING N N 52 7Y0 C10 H10 SING N N 53 7Y0 C25 H11 SING N N 54 7Y0 C25 H12 SING N N 55 7Y0 C25 H13 SING N N 56 7Y0 C26 H14 SING N N 57 7Y0 C26 H15 SING N N 58 7Y0 C26 H16 SING N N 59 7Y0 C27 H17 SING N N 60 7Y0 C27 H18 SING N N 61 7Y0 C28 H19 SING N N 62 7Y0 C28 H20 SING N N 63 7Y0 N31 H21 SING N N 64 7Y0 N32 H22 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 7Y0 InChI InChI 1.03 "InChI=1S/C28H22Cl4N4O4/c1-35-13-15(25(37)17-5-3-7-19(29)23(17)31)11-21(35)27(39)33-9-10-34-28(40)22-12-16(14-36(22)2)26(38)18-6-4-8-20(30)24(18)32/h3-8,11-14H,9-10H2,1-2H3,(H,33,39)(H,34,40)" 7Y0 InChIKey InChI 1.03 JORSMLRHZLRFBN-UHFFFAOYSA-N 7Y0 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(Cl)c3Cl)C(=O)c4cccc(Cl)c4Cl" 7Y0 SMILES CACTVS 3.385 "Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(Cl)c3Cl)C(=O)c4cccc(Cl)c4Cl" 7Y0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c3Cl)Cl)C(=O)c4cccc(c4Cl)Cl" 7Y0 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c3Cl)Cl)C(=O)c4cccc(c4Cl)Cl" # 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 7Y0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2,3-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Y0 "Create component" 2017-02-07 PDBJ 7Y0 "Initial release" 2017-05-31 RCSB #