data_RKA # _chem_comp.id RKA _chem_comp.name "N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H25 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 455.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 RKA C1 C1 C 0 1 Y N N 6.924 23.708 8.591 -0.724 -3.264 0.109 C1 RKA 1 RKA C2 C2 C 0 1 Y N N 6.689 22.990 9.743 0.672 -3.295 0.205 C2 RKA 2 RKA C3 C3 C 0 1 Y N N 7.849 22.254 10.049 1.123 -2.012 0.090 C3 RKA 3 RKA N4 N4 N 0 1 Y N N 8.817 22.538 9.062 0.037 -1.191 -0.080 N4 RKA 4 RKA C5 C5 C 0 1 Y N N 8.241 23.441 8.154 -1.097 -1.963 -0.071 C5 RKA 5 RKA C6 C6 C 0 1 Y N N 8.077 21.366 11.139 2.536 -1.583 0.139 C6 RKA 6 RKA C7 C7 C 0 1 Y N N 7.071 21.030 12.065 2.995 -0.588 -0.727 C7 RKA 7 RKA C8 C8 C 0 1 Y N N 7.335 20.160 13.116 4.313 -0.186 -0.675 C8 RKA 8 RKA C9 C9 C 0 1 Y N N 8.612 19.604 13.276 5.186 -0.777 0.231 C9 RKA 9 RKA C10 C10 C 0 1 Y N N 9.626 19.923 12.375 4.733 -1.772 1.091 C10 RKA 10 RKA C11 C11 C 0 1 Y N N 9.356 20.792 11.322 3.416 -2.174 1.048 C11 RKA 11 RKA C12 C12 C 0 1 Y N N 8.889 23.994 7.009 -2.482 -1.472 -0.224 C12 RKA 12 RKA C13 C13 C 0 1 Y N N 8.219 24.956 6.225 -3.402 -2.196 -0.984 C13 RKA 13 RKA C14 C14 C 0 1 Y N N 8.821 25.512 5.110 -4.693 -1.735 -1.124 C14 RKA 14 RKA C15 C15 C 0 1 Y N N 10.109 25.135 4.725 -5.080 -0.550 -0.509 C15 RKA 15 RKA C16 C16 C 0 1 Y N N 10.790 24.185 5.480 -4.165 0.177 0.245 C16 RKA 16 RKA C17 C17 C 0 1 Y N N 10.185 23.628 6.606 -2.874 -0.281 0.393 C17 RKA 17 RKA N18 N18 N 0 1 N N N 10.771 25.705 3.549 -6.390 -0.085 -0.652 N18 RKA 18 RKA C19 C19 C 0 1 N N N 11.639 25.107 2.549 -7.001 0.587 0.385 C19 RKA 19 RKA N20 N20 N 0 1 N N N 11.804 23.853 2.480 -6.396 0.701 1.533 N20 RKA 20 RKA C21 C21 C 0 1 Y N N 12.357 26.021 1.574 -8.344 1.179 0.194 C21 RKA 21 RKA C22 C22 C 0 1 Y N N 12.622 25.587 0.265 -8.965 1.859 1.242 C22 RKA 22 RKA C23 C23 C 0 1 Y N N 13.281 26.427 -0.630 -10.217 2.409 1.058 C23 RKA 23 RKA C24 C24 C 0 1 Y N N 13.681 27.702 -0.226 -10.857 2.285 -0.162 C24 RKA 24 RKA C25 C25 C 0 1 Y N N 13.405 28.140 1.073 -10.247 1.611 -1.205 C25 RKA 25 RKA C26 C26 C 0 1 Y N N 12.750 27.307 1.973 -8.992 1.063 -1.035 C26 RKA 26 RKA N27 N27 N 0 1 N N N 8.958 18.683 14.359 6.523 -0.371 0.277 N27 RKA 27 RKA C28 C28 C 0 1 N N N 9.972 18.628 15.395 6.854 0.941 0.014 C28 RKA 28 RKA N29 N29 N 0 1 N N N 11.013 19.355 15.421 5.916 1.825 -0.170 N29 RKA 29 RKA C30 C30 C 0 1 Y N N 9.757 17.626 16.520 8.277 1.345 -0.057 C30 RKA 30 RKA C31 C31 C 0 1 Y N N 9.293 16.338 16.223 8.615 2.672 -0.323 C31 RKA 31 RKA C32 C32 C 0 1 Y N N 9.092 15.413 17.246 9.943 3.042 -0.388 C32 RKA 32 RKA C33 C33 C 0 1 Y N N 9.358 15.784 18.562 10.937 2.101 -0.192 C33 RKA 33 RKA C34 C34 C 0 1 Y N N 9.819 17.062 18.862 10.608 0.783 0.071 C34 RKA 34 RKA C35 C35 C 0 1 Y N N 10.020 17.990 17.846 9.284 0.402 0.145 C35 RKA 35 RKA H1 H1 H 0 1 N N N 6.219 24.365 8.103 -1.386 -4.115 0.161 H1 RKA 36 RKA H2 H2 H 0 1 N N N 5.772 22.992 10.313 1.281 -4.175 0.348 H2 RKA 37 RKA HN4 HN4 H 0 1 N N N 9.744 22.164 9.017 0.066 -0.227 -0.188 HN4 RKA 38 RKA H7 H7 H 0 1 N N N 6.083 21.453 11.957 2.317 -0.128 -1.431 H7 RKA 39 RKA H8 H8 H 0 1 N N N 6.550 19.910 13.815 4.668 0.586 -1.341 H8 RKA 40 RKA H10 H10 H 0 1 N N N 10.613 19.500 12.493 5.414 -2.228 1.793 H10 RKA 41 RKA H11 H11 H 0 1 N N N 10.145 21.035 10.626 3.065 -2.947 1.716 H11 RKA 42 RKA H13 H13 H 0 1 N N N 7.221 25.263 6.499 -3.102 -3.118 -1.462 H13 RKA 43 RKA H14 H14 H 0 1 N N N 8.286 26.249 4.529 -5.405 -2.295 -1.712 H14 RKA 44 RKA H16 H16 H 0 1 N N N 11.786 23.880 5.194 -4.469 1.097 0.721 H16 RKA 45 RKA H17 H17 H 0 1 N N N 10.727 22.895 7.185 -2.165 0.282 0.982 H17 RKA 46 RKA HN18 HN18 H 0 0 N N N 10.594 26.679 3.410 -6.870 -0.236 -1.482 HN18 RKA 47 RKA HN20 HN20 H 0 0 N N N 11.246 23.451 3.206 -6.825 1.174 2.263 HN20 RKA 48 RKA H22 H22 H 0 1 N N N 12.314 24.600 -0.048 -8.466 1.956 2.195 H22 RKA 49 RKA H23 H23 H 0 1 N N N 13.482 26.092 -1.637 -10.699 2.936 1.868 H23 RKA 50 RKA H24 H24 H 0 1 N N N 14.203 28.349 -0.916 -11.838 2.716 -0.301 H24 RKA 51 RKA H25 H25 H 0 1 N N N 13.703 29.132 1.379 -10.752 1.518 -2.155 H25 RKA 52 RKA H26 H26 H 0 1 N N N 12.544 27.649 2.977 -8.517 0.537 -1.850 H26 RKA 53 RKA HN27 HN27 H 0 0 N N N 8.342 17.896 14.394 7.217 -1.013 0.493 HN27 RKA 54 RKA HN29 HN29 H 0 0 N N N 11.571 19.148 16.225 6.149 2.749 -0.355 HN29 RKA 55 RKA H31 H31 H 0 1 N N N 9.091 16.061 15.199 7.840 3.408 -0.477 H31 RKA 56 RKA H32 H32 H 0 1 N N N 8.734 14.419 17.021 10.206 4.070 -0.594 H32 RKA 57 RKA H33 H33 H 0 1 N N N 9.205 15.071 19.359 11.975 2.395 -0.246 H33 RKA 58 RKA H34 H34 H 0 1 N N N 10.021 17.334 19.887 11.388 0.053 0.223 H34 RKA 59 RKA H35 H35 H 0 1 N N N 10.376 18.983 18.078 9.028 -0.627 0.352 H35 RKA 60 # 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 RKA C1 C2 SING Y N 1 RKA C1 C5 DOUB Y N 2 RKA C1 H1 SING N N 3 RKA C2 C3 DOUB Y N 4 RKA C2 H2 SING N N 5 RKA C3 N4 SING Y N 6 RKA C3 C6 SING Y N 7 RKA N4 C5 SING Y N 8 RKA N4 HN4 SING N N 9 RKA C5 C12 SING Y N 10 RKA C6 C7 SING Y N 11 RKA C6 C11 DOUB Y N 12 RKA C7 C8 DOUB Y N 13 RKA C7 H7 SING N N 14 RKA C8 C9 SING Y N 15 RKA C8 H8 SING N N 16 RKA C9 C10 DOUB Y N 17 RKA C9 N27 SING N N 18 RKA C10 C11 SING Y N 19 RKA C10 H10 SING N N 20 RKA C11 H11 SING N N 21 RKA C12 C13 DOUB Y N 22 RKA C12 C17 SING Y N 23 RKA C13 C14 SING Y N 24 RKA C13 H13 SING N N 25 RKA C14 C15 DOUB Y N 26 RKA C14 H14 SING N N 27 RKA C15 C16 SING Y N 28 RKA C15 N18 SING N N 29 RKA C16 C17 DOUB Y N 30 RKA C16 H16 SING N N 31 RKA C17 H17 SING N N 32 RKA N18 C19 SING N N 33 RKA N18 HN18 SING N N 34 RKA C19 N20 DOUB N Z 35 RKA C19 C21 SING N N 36 RKA N20 HN20 SING N N 37 RKA C21 C22 DOUB Y N 38 RKA C21 C26 SING Y N 39 RKA C22 C23 SING Y N 40 RKA C22 H22 SING N N 41 RKA C23 C24 DOUB Y N 42 RKA C23 H23 SING N N 43 RKA C24 C25 SING Y N 44 RKA C24 H24 SING N N 45 RKA C25 C26 DOUB Y N 46 RKA C25 H25 SING N N 47 RKA C26 H26 SING N N 48 RKA N27 C28 SING N N 49 RKA N27 HN27 SING N N 50 RKA C28 N29 DOUB N E 51 RKA C28 C30 SING N N 52 RKA N29 HN29 SING N N 53 RKA C30 C31 DOUB Y N 54 RKA C30 C35 SING Y N 55 RKA C31 C32 SING Y N 56 RKA C31 H31 SING N N 57 RKA C32 C33 DOUB Y N 58 RKA C32 H32 SING N N 59 RKA C33 C34 SING Y N 60 RKA C33 H33 SING N N 61 RKA C34 C35 DOUB Y N 62 RKA C34 H34 SING N N 63 RKA C35 H35 SING N N 64 # 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 RKA SMILES ACDLabs 10.04 "[N@H]=C(c1ccccc1)Nc5ccc(c4ccc(c3ccc(NC(=[N@H])c2ccccc2)cc3)n4)cc5" RKA SMILES_CANONICAL CACTVS 3.341 "N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5" RKA SMILES CACTVS 3.341 "N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5" RKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccccc1)\Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)N/C(=N/[H])/c5ccccc5" RKA SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccccc1)Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)NC(=N[H])c5ccccc5" RKA InChI InChI 1.03 "InChI=1S/C30H25N5/c31-29(23-7-3-1-4-8-23)33-25-15-11-21(12-16-25)27-19-20-28(35-27)22-13-17-26(18-14-22)34-30(32)24-9-5-2-6-10-24/h1-20,35H,(H2,31,33)(H2,32,34)" RKA InChIKey InChI 1.03 AXUZUHYCWFMCLV-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 RKA "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-(1H-pyrrole-2,5-diyldibenzene-4,1-diyl)dibenzenecarboximidamide" RKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[5-[4-[(phenylcarbonimidoyl)amino]phenyl]-1H-pyrrol-2-yl]phenyl]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RKA "Create component" 2006-05-11 RCSB RKA "Modify aromatic_flag" 2011-06-04 RCSB RKA "Modify descriptor" 2011-06-04 RCSB #