data_RB9 # _chem_comp.id RB9 _chem_comp.name "N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-16 _chem_comp.pdbx_modified_date 2011-12-02 _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 508.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RB9 _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 3PSY _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 RB9 C1 C1 C 0 1 Y N N 0.177 8.320 8.696 2.735 1.227 0.191 C1 RB9 1 RB9 N1 N1 N 0 1 N N N -1.082 6.527 7.753 3.394 -1.099 0.488 N1 RB9 2 RB9 O1 O1 O 0 1 N N N -1.839 7.624 9.649 3.007 0.191 2.255 O1 RB9 3 RB9 S1 S1 S 0 1 Y N N 2.616 9.098 8.781 1.472 2.913 -1.227 S1 RB9 4 RB9 C2 C2 C 0 1 N N N -1.014 7.462 8.748 3.052 0.080 1.044 C2 RB9 5 RB9 N2 N2 N 0 1 N N N 1.849 6.497 8.738 0.352 0.744 0.015 N2 RB9 6 RB9 O2 O2 O 0 1 N N N 0.776 5.995 10.716 -0.943 2.090 -1.183 O2 RB9 7 RB9 C3 C3 C 0 1 N N N -2.306 5.722 7.636 3.711 -2.247 1.341 C3 RB9 8 RB9 N3 N3 N 0 1 N N N 1.085 3.440 10.605 -3.240 0.870 -0.836 N3 RB9 9 RB9 C4 C4 C 0 1 Y N N -3.405 6.600 7.049 4.058 -3.434 0.479 C4 RB9 10 RB9 N4 N4 N 0 1 Y N N -4.771 2.496 10.791 -8.547 -1.532 -1.165 N4 RB9 11 RB9 C5 C5 C 0 1 Y N N 0.109 9.759 8.727 3.726 2.189 -0.264 C5 RB9 12 RB9 C6 C6 C 0 1 Y N N -1.089 10.597 8.661 5.165 2.112 0.085 C6 RB9 13 RB9 C7 C7 C 0 1 Y N N 1.386 10.304 8.740 3.200 3.150 -1.033 C7 RB9 14 RB9 C8 C8 C 0 1 Y N N 1.464 7.841 8.721 1.476 1.505 -0.267 C8 RB9 15 RB9 C9 C9 C 0 1 N N N 1.514 5.645 9.776 -0.847 1.102 -0.486 C9 RB9 16 RB9 C10 C10 C 0 1 N N N 1.774 4.172 9.515 -2.069 0.275 -0.179 C10 RB9 17 RB9 C11 C11 C 0 1 N N N -0.292 3.093 10.186 -4.453 0.088 -0.558 C11 RB9 18 RB9 C12 C12 C 0 1 N N N -1.105 2.383 11.237 -5.649 0.737 -1.257 C12 RB9 19 RB9 C13 C13 C 0 1 Y N N -2.551 2.197 10.889 -6.893 -0.065 -0.973 C13 RB9 20 RB9 C14 C14 C 0 1 Y N N -2.158 10.360 7.779 6.133 2.203 -0.914 C14 RB9 21 RB9 C15 C15 C 0 1 Y N N -3.330 11.153 7.698 7.470 2.132 -0.583 C15 RB9 22 RB9 C16 C16 C 0 1 Y N N -3.376 12.278 8.526 7.852 1.970 0.737 C16 RB9 23 RB9 C17 C17 C 0 1 Y N N -2.316 12.592 9.373 6.895 1.879 1.732 C17 RB9 24 RB9 C18 C18 C 0 1 Y N N -1.184 11.781 9.443 5.555 1.955 1.414 C18 RB9 25 RB9 C19 C19 C 0 1 Y N N -3.245 7.212 5.797 5.369 -3.650 0.097 C19 RB9 26 RB9 C20 C20 C 0 1 Y N N -4.255 7.971 5.206 5.688 -4.738 -0.694 C20 RB9 27 RB9 C21 C21 C 0 1 Y N N -5.430 8.160 5.913 4.695 -5.610 -1.102 C21 RB9 28 RB9 C22 C22 C 0 1 Y N N -5.571 7.612 7.197 3.385 -5.394 -0.719 C22 RB9 29 RB9 C23 C23 C 0 1 Y N N -4.592 6.827 7.767 3.067 -4.308 0.075 C23 RB9 30 RB9 C24 C24 C 0 1 Y N N -3.569 3.123 11.004 -7.416 -1.028 -1.747 C24 RB9 31 RB9 C25 C25 C 0 1 Y N N -4.533 1.179 10.469 -8.785 -0.888 0.029 C25 RB9 32 RB9 C26 C26 C 0 1 Y N N -3.142 0.981 10.463 -7.760 0.059 0.202 C26 RB9 33 RB9 C27 C27 C 0 1 Y N N -2.660 -0.313 10.183 -7.743 0.868 1.339 C27 RB9 34 RB9 C28 C28 C 0 1 Y N N -3.557 -1.308 9.802 -8.725 0.736 2.280 C28 RB9 35 RB9 C29 C29 C 0 1 Y N N -4.939 -1.082 9.723 -9.739 -0.197 2.114 C29 RB9 36 RB9 C30 C30 C 0 1 Y N N -5.441 0.187 10.038 -9.775 -1.005 0.999 C30 RB9 37 RB9 HN1 HN1 H 0 1 N N N -0.318 6.394 7.121 3.430 -1.188 -0.477 HN1 RB9 38 RB9 HN2 HN2 H 0 1 N N N 2.385 6.139 7.974 0.429 -0.046 0.572 HN2 RB9 39 RB9 H3 H3 H 0 1 N N N -2.124 4.861 6.977 4.559 -2.002 1.980 H3 RB9 40 RB9 H3A H3A H 0 1 N N N -2.610 5.358 8.629 2.847 -2.489 1.961 H3A RB9 41 RB9 HN3 HN3 H 0 1 N N N 1.590 2.602 10.811 -3.360 1.833 -0.559 HN3 RB9 42 RB9 HN4 HN4 H 0 1 N N N -5.672 2.925 10.859 -9.101 -2.234 -1.539 HN4 RB9 43 RB9 H7 H7 H 0 1 N N N 1.586 11.365 8.726 3.761 3.962 -1.471 H7 RB9 44 RB9 H10 H10 H 0 1 N N N 2.853 3.960 9.526 -2.230 0.250 0.899 H10 RB9 45 RB9 H10A H10A H 0 0 N N N 1.375 3.875 8.534 -1.922 -0.740 -0.548 H10A RB9 46 RB9 H11 H11 H 0 1 N N N -0.813 4.028 9.932 -4.322 -0.928 -0.930 H11 RB9 47 RB9 H11A H11A H 0 0 N N N -0.221 2.430 9.311 -4.630 0.062 0.517 H11A RB9 48 RB9 H12 H12 H 0 1 N N N -0.664 1.386 11.386 -5.779 1.754 -0.886 H12 RB9 49 RB9 H12A H12A H 0 0 N N N -1.056 2.980 12.160 -5.471 0.763 -2.332 H12A RB9 50 RB9 H14 H14 H 0 1 N N N -2.080 9.512 7.115 5.836 2.329 -1.945 H14 RB9 51 RB9 H15 H15 H 0 1 N N N -4.143 10.902 7.033 8.222 2.202 -1.356 H15 RB9 52 RB9 H16 H16 H 0 1 N N N -4.248 12.915 8.509 8.900 1.915 0.991 H16 RB9 53 RB9 H17 H17 H 0 1 N N N -2.372 13.479 9.986 7.199 1.752 2.761 H17 RB9 54 RB9 H18 H18 H 0 1 N N N -0.370 12.055 10.098 4.809 1.888 2.192 H18 RB9 55 RB9 H19 H19 H 0 1 N N N -2.308 7.091 5.273 6.144 -2.969 0.416 H19 RB9 56 RB9 H20 H20 H 0 1 N N N -4.124 8.400 4.223 6.711 -4.907 -0.993 H20 RB9 57 RB9 H21 H21 H 0 1 N N N -6.238 8.729 5.477 4.944 -6.460 -1.721 H21 RB9 58 RB9 H22 H22 H 0 1 N N N -6.474 7.811 7.755 2.610 -6.075 -1.038 H22 RB9 59 RB9 H23 H23 H 0 1 N N N -4.734 6.395 8.746 2.044 -4.142 0.378 H23 RB9 60 RB9 H24 H24 H 0 1 N N N -3.440 4.172 11.226 -7.005 -1.357 -2.690 H24 RB9 61 RB9 H27 H27 H 0 1 N N N -1.605 -0.531 10.263 -6.957 1.596 1.475 H27 RB9 62 RB9 H28 H28 H 0 1 N N N -3.175 -2.288 9.559 -8.711 1.362 3.160 H28 RB9 63 RB9 H29 H29 H 0 1 N N N -5.607 -1.876 9.423 -10.508 -0.290 2.867 H29 RB9 64 RB9 H30 H30 H 0 1 N N N -6.496 0.402 9.953 -10.569 -1.728 0.879 H30 RB9 65 # 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 RB9 C1 C2 SING N N 1 RB9 C1 C5 SING Y N 2 RB9 C1 C8 DOUB Y N 3 RB9 N1 C2 SING N N 4 RB9 N1 C3 SING N N 5 RB9 O1 C2 DOUB N N 6 RB9 S1 C7 SING Y N 7 RB9 S1 C8 SING Y N 8 RB9 N2 C8 SING N N 9 RB9 N2 C9 SING N N 10 RB9 O2 C9 DOUB N N 11 RB9 C3 C4 SING N N 12 RB9 N3 C10 SING N N 13 RB9 N3 C11 SING N N 14 RB9 C4 C19 DOUB Y N 15 RB9 C4 C23 SING Y N 16 RB9 N4 C24 SING Y N 17 RB9 N4 C25 SING Y N 18 RB9 C5 C6 SING Y N 19 RB9 C5 C7 DOUB Y N 20 RB9 C6 C14 DOUB Y N 21 RB9 C6 C18 SING Y N 22 RB9 C9 C10 SING N N 23 RB9 C11 C12 SING N N 24 RB9 C12 C13 SING N N 25 RB9 C13 C24 DOUB Y N 26 RB9 C13 C26 SING Y N 27 RB9 C14 C15 SING Y N 28 RB9 C15 C16 DOUB Y N 29 RB9 C16 C17 SING Y N 30 RB9 C17 C18 DOUB Y N 31 RB9 C19 C20 SING Y N 32 RB9 C20 C21 DOUB Y N 33 RB9 C21 C22 SING Y N 34 RB9 C22 C23 DOUB Y N 35 RB9 C25 C26 DOUB Y N 36 RB9 C25 C30 SING Y N 37 RB9 C26 C27 SING Y N 38 RB9 C27 C28 DOUB Y N 39 RB9 C28 C29 SING Y N 40 RB9 C29 C30 DOUB Y N 41 RB9 N1 HN1 SING N N 42 RB9 N2 HN2 SING N N 43 RB9 C3 H3 SING N N 44 RB9 C3 H3A SING N N 45 RB9 N3 HN3 SING N N 46 RB9 N4 HN4 SING N N 47 RB9 C7 H7 SING N N 48 RB9 C10 H10 SING N N 49 RB9 C10 H10A SING N N 50 RB9 C11 H11 SING N N 51 RB9 C11 H11A SING N N 52 RB9 C12 H12 SING N N 53 RB9 C12 H12A SING N N 54 RB9 C14 H14 SING N N 55 RB9 C15 H15 SING N N 56 RB9 C16 H16 SING N N 57 RB9 C17 H17 SING N N 58 RB9 C18 H18 SING N N 59 RB9 C19 H19 SING N N 60 RB9 C20 H20 SING N N 61 RB9 C21 H21 SING N N 62 RB9 C22 H22 SING N N 63 RB9 C23 H23 SING N N 64 RB9 C24 H24 SING N N 65 RB9 C27 H27 SING N N 66 RB9 C28 H28 SING N N 67 RB9 C29 H29 SING N N 68 RB9 C30 H30 SING N N 69 # 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 RB9 SMILES ACDLabs 12.01 "O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCCc5c4ccccc4nc5" RB9 SMILES_CANONICAL CACTVS 3.370 "O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5" RB9 SMILES CACTVS 3.370 "O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5" RB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CNCCc3c[nH]c4c3cccc4)c5ccccc5" RB9 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CNCCc3c[nH]c4c3cccc4)c5ccccc5" RB9 InChI InChI 1.03 "InChI=1S/C30H28N4O2S/c35-27(19-31-16-15-23-18-32-26-14-8-7-13-24(23)26)34-30-28(25(20-37-30)22-11-5-2-6-12-22)29(36)33-17-21-9-3-1-4-10-21/h1-14,18,20,31-32H,15-17,19H2,(H,33,36)(H,34,35)" RB9 InChIKey InChI 1.03 NZMGUKNNKODUOD-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 RB9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide" RB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-N-(phenylmethyl)thiophene-3-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 RB9 "Create component" 2010-12-16 PDBJ RB9 "Modify aromatic_flag" 2011-06-04 RCSB RB9 "Modify descriptor" 2011-06-04 RCSB #