data_411 # _chem_comp.id 411 _chem_comp.name "3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 Br N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 516.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 411 _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 2ZE1 _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 411 C1 C1 C 0 1 Y N N 18.594 -12.790 17.435 8.862 0.192 -1.205 C1 411 1 411 C2 C2 C 0 1 Y N N 18.374 -12.004 18.573 8.703 -1.182 -1.174 C2 411 2 411 C3 C3 C 0 1 Y N N 17.132 -11.377 18.767 7.473 -1.731 -0.874 C3 411 3 411 C4 C4 C 0 1 Y N N 16.099 -11.542 17.825 6.388 -0.896 -0.601 C4 411 4 411 C5 C5 C 0 1 Y N N 16.333 -12.337 16.685 6.556 0.489 -0.633 C5 411 5 411 C6 C6 C 0 1 Y N N 17.575 -12.959 16.490 7.792 1.025 -0.930 C6 411 6 411 C7 C7 C 0 1 Y N N 14.806 -10.882 18.027 5.068 -1.477 -0.279 C7 411 7 411 C8 C8 C 0 1 Y N N 13.831 -11.133 18.980 4.840 -2.737 0.192 C8 411 8 411 C9 C9 C 0 1 Y N N 12.759 -10.229 18.773 3.460 -2.883 0.363 C9 411 9 411 C10 C10 C 0 1 Y N N 13.069 -9.433 17.678 2.871 -1.709 -0.008 C10 411 10 411 N1 N1 N 0 1 Y N N 14.325 -9.847 17.239 3.858 -0.840 -0.398 N1 411 11 411 C11 C11 C 0 1 N N N 15.044 -9.257 16.115 3.654 0.531 -0.870 C11 411 12 411 C12 C12 C 0 1 N N N 15.688 -7.989 16.606 3.700 1.478 0.302 C12 411 13 411 O1 O1 O 0 1 N N N 16.021 -7.787 17.768 3.884 1.049 1.421 O1 411 14 411 N2 N2 N 0 1 N N N 15.860 -7.012 15.567 3.536 2.802 0.105 N2 411 15 411 C13 C13 C 0 1 N N N 16.428 -5.751 15.739 3.578 3.670 1.179 C13 411 16 411 N3 N3 N 0 1 N N N 16.870 -5.365 16.996 3.776 3.209 2.381 N3 411 17 411 N4 N4 N 0 1 N N N 16.570 -4.892 14.669 3.411 5.019 0.979 N4 411 18 411 C14 C14 C 0 1 Y N N 12.292 -8.341 17.064 1.422 -1.421 0.013 C14 411 19 411 C15 C15 C 0 1 Y N N 11.158 -8.559 16.259 0.500 -2.470 -0.007 C15 411 20 411 C16 C16 C 0 1 Y N N 10.462 -7.472 15.688 -0.851 -2.199 0.018 C16 411 21 411 C17 C17 C 0 1 Y N N 10.905 -6.154 15.911 -1.296 -0.882 0.062 C17 411 22 411 C18 C18 C 0 1 Y N N 12.034 -5.948 16.717 -0.382 0.164 0.082 C18 411 23 411 C19 C19 C 0 1 Y N N 12.720 -7.022 17.281 0.971 -0.100 0.057 C19 411 24 411 N5 N5 N 0 1 N N N 10.313 -4.952 15.440 -2.667 -0.611 0.087 N5 411 25 411 C20 C20 C 0 1 N N N 8.958 -4.640 15.373 -3.510 -1.454 0.715 C20 411 26 411 O2 O2 O 0 1 N N N 8.009 -5.346 15.683 -3.071 -2.400 1.339 O2 411 27 411 C21 C21 C 0 1 Y N N 8.637 -3.281 14.872 -4.970 -1.229 0.645 C21 411 28 411 C22 C22 C 0 1 Y N N 7.531 -2.569 15.376 -5.845 -2.101 1.294 C22 411 29 411 C23 C23 C 0 1 Y N N 7.249 -1.282 14.902 -7.206 -1.885 1.225 C23 411 30 411 C24 C24 C 0 1 Y N N 8.065 -0.705 13.925 -7.704 -0.808 0.514 C24 411 31 411 C25 C25 C 0 1 Y N N 9.165 -1.418 13.437 -6.841 0.061 -0.132 C25 411 32 411 C26 C26 C 0 1 Y N N 9.461 -2.701 13.897 -5.477 -0.140 -0.066 C26 411 33 411 BR BR BR 0 0 N N N 10.277 -0.650 12.121 -7.532 1.535 -1.095 BR 411 34 411 H1 H1 H 0 1 N N N 19.552 -13.267 17.286 9.827 0.616 -1.440 H1 411 35 411 H2 H2 H 0 1 N N N 19.160 -11.880 19.303 9.543 -1.827 -1.386 H2 411 36 411 H3 H3 H 0 1 N N N 16.969 -10.766 19.642 7.350 -2.804 -0.851 H3 411 37 411 H5 H5 H 0 1 N N N 15.548 -12.469 15.955 5.720 1.141 -0.423 H5 411 38 411 H6 H6 H 0 1 N N N 17.745 -13.567 15.613 7.923 2.096 -0.955 H6 411 39 411 H8 H8 H 0 1 N N N 13.880 -11.889 19.750 5.591 -3.486 0.396 H8 411 40 411 H9 H9 H 0 1 N N N 11.857 -10.170 19.364 2.951 -3.765 0.723 H9 411 41 411 H11 H11 H 0 1 N N N 14.346 -9.034 15.294 4.440 0.792 -1.579 H11 411 42 411 H11A H11A H 0 0 N N N 15.804 -9.954 15.734 2.684 0.607 -1.360 H11A 411 43 411 HN2 HN2 H 0 1 N N N 15.548 -7.256 14.649 3.388 3.145 -0.790 HN2 411 44 411 HN3 HN3 H 0 1 N N N 17.253 -4.443 16.942 3.805 3.819 3.135 HN3 411 45 411 HN4 HN4 H 0 1 N N N 16.214 -5.331 13.844 3.263 5.362 0.084 HN4 411 46 411 HN4A HN4A H 0 0 N N N 16.966 -3.975 14.711 3.440 5.628 1.734 HN4A 411 47 411 H15 H15 H 0 1 N N N 10.817 -9.568 16.077 0.845 -3.493 -0.041 H15 411 48 411 H16 H16 H 0 1 N N N 9.588 -7.651 15.079 -1.565 -3.009 0.003 H16 411 49 411 H18 H18 H 0 1 N N N 12.377 -4.941 16.904 -0.731 1.186 0.116 H18 411 50 411 H19 H19 H 0 1 N N N 13.591 -6.837 17.892 1.681 0.713 0.076 H19 411 51 411 HN5 HN5 H 0 1 N N N 10.944 -4.246 15.118 -3.012 0.185 -0.347 HN5 411 52 411 H22 H22 H 0 1 N N N 6.900 -3.017 16.129 -5.458 -2.943 1.849 H22 411 53 411 H23 H23 H 0 1 N N N 6.402 -0.736 15.291 -7.885 -2.559 1.726 H23 411 54 411 H24 H24 H 0 1 N N N 7.848 0.284 13.550 -8.770 -0.643 0.464 H24 411 55 411 H26 H26 H 0 1 N N N 10.312 -3.240 13.508 -4.805 0.538 -0.571 H26 411 56 # 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 411 BR C25 SING N N 1 411 C25 C26 DOUB Y N 2 411 C25 C24 SING Y N 3 411 C26 C21 SING Y N 4 411 C24 C23 DOUB Y N 5 411 N4 C13 SING N N 6 411 C21 C20 SING N N 7 411 C21 C22 DOUB Y N 8 411 C23 C22 SING Y N 9 411 C20 N5 SING N N 10 411 C20 O2 DOUB N N 11 411 N5 C17 SING N N 12 411 N2 C13 SING N N 13 411 N2 C12 SING N N 14 411 C16 C17 DOUB Y N 15 411 C16 C15 SING Y N 16 411 C13 N3 DOUB N N 17 411 C17 C18 SING Y N 18 411 C11 C12 SING N N 19 411 C11 N1 SING N N 20 411 C15 C14 DOUB Y N 21 411 C6 C5 DOUB Y N 22 411 C6 C1 SING Y N 23 411 C12 O1 DOUB N N 24 411 C5 C4 SING Y N 25 411 C18 C19 DOUB Y N 26 411 C14 C19 SING Y N 27 411 C14 C10 SING Y N 28 411 N1 C10 SING Y N 29 411 N1 C7 SING Y N 30 411 C1 C2 DOUB Y N 31 411 C10 C9 DOUB Y N 32 411 C4 C7 SING Y N 33 411 C4 C3 DOUB Y N 34 411 C7 C8 DOUB Y N 35 411 C2 C3 SING Y N 36 411 C9 C8 SING Y N 37 411 C1 H1 SING N N 38 411 C2 H2 SING N N 39 411 C3 H3 SING N N 40 411 C5 H5 SING N N 41 411 C6 H6 SING N N 42 411 C8 H8 SING N N 43 411 C9 H9 SING N N 44 411 C11 H11 SING N N 45 411 C11 H11A SING N N 46 411 N2 HN2 SING N N 47 411 N3 HN3 SING N N 48 411 N4 HN4 SING N N 49 411 N4 HN4A SING N N 50 411 C15 H15 SING N N 51 411 C16 H16 SING N N 52 411 C18 H18 SING N N 53 411 C19 H19 SING N N 54 411 N5 HN5 SING N N 55 411 C22 H22 SING N N 56 411 C23 H23 SING N N 57 411 C24 H24 SING N N 58 411 C26 H26 SING N N 59 # 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 411 SMILES ACDLabs 10.04 "O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(NC(=O)c1cccc(Br)c1)cc2)c4ccccc4" 411 SMILES_CANONICAL CACTVS 3.341 "NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4" 411 SMILES CACTVS 3.341 "NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4" 411 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4" 411 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4" 411 InChI InChI 1.03 "InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)" 411 InChIKey InChI 1.03 XWWAMKGNSKOVNS-UHFFFAOYSA-N # 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 411 "SYSTEMATIC NAME" ACDLabs 10.04 "3-bromo-N-{4-[1-(2-carbamimidamido-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]phenyl}benzamide" 411 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 411 "Create component" 2008-01-24 PDBJ 411 "Modify aromatic_flag" 2011-06-04 RCSB 411 "Modify descriptor" 2011-06-04 RCSB #