data_RB4 # _chem_comp.id RB4 _chem_comp.name "ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-11 _chem_comp.pdbx_modified_date 2012-07-27 _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 447.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RB4 _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 3T7Q _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 RB4 C1 C1 C 0 1 Y N N 0.835 0.327 -0.204 3.390 0.121 0.137 C1 RB4 1 RB4 N1 N1 N 0 1 N N N 1.425 -2.050 -0.581 0.965 0.005 -0.091 N1 RB4 2 RB4 O1 O1 O 0 1 N N N 2.397 1.963 0.528 3.562 -1.755 1.497 O1 RB4 3 RB4 S1 S1 S 0 1 Y N N -1.085 -1.207 -0.993 2.313 2.379 -0.299 S1 RB4 4 RB4 C2 C2 C 0 1 N N N 2.157 0.799 0.233 3.583 -1.311 0.365 C2 RB4 5 RB4 N2 N2 N 0 1 N N N 3.654 -3.367 -0.860 -2.599 0.851 -0.563 N2 RB4 6 RB4 O2 O2 O 0 1 N N N 3.093 -0.200 0.274 3.785 -2.139 -0.681 O2 RB4 7 RB4 C3 C3 C 0 1 N N N 4.417 0.172 0.689 3.969 -3.547 -0.380 C3 RB4 8 RB4 N3 N3 N 0 1 Y N N 8.760 -6.257 -0.027 -8.157 -0.602 -1.596 N3 RB4 9 RB4 O3 O3 O 0 1 N N N 0.144 -3.896 -1.272 -0.181 1.866 -0.471 O3 RB4 10 RB4 C4 C4 C 0 1 N N N 5.227 0.620 -0.513 4.182 -4.323 -1.681 C4 RB4 11 RB4 C5 C5 C 0 1 Y N N -0.350 1.152 -0.319 4.479 1.084 0.103 C5 RB4 12 RB4 C6 C6 C 0 1 Y N N -0.506 2.577 -0.067 5.903 0.721 0.296 C6 RB4 13 RB4 C7 C7 C 0 1 Y N N -1.452 0.434 -0.736 4.058 2.335 -0.121 C7 RB4 14 RB4 C8 C8 C 0 1 Y N N 0.542 -0.986 -0.560 2.166 0.697 -0.072 C8 RB4 15 RB4 C9 C9 C 0 1 N N N 1.193 -3.374 -0.911 -0.191 0.665 -0.299 C9 RB4 16 RB4 C10 C10 C 0 1 N N N 2.457 -4.218 -0.702 -1.496 -0.088 -0.319 C10 RB4 17 RB4 C11 C11 C 0 1 N N N 4.855 -3.962 -0.263 -3.890 0.151 -0.589 C11 RB4 18 RB4 C12 C12 C 0 1 N N N 5.333 -5.256 -0.938 -5.012 1.159 -0.844 C12 RB4 19 RB4 C13 C13 C 0 1 Y N N 6.607 -5.765 -0.336 -6.337 0.440 -0.871 C13 RB4 20 RB4 C14 C14 C 0 1 Y N N 0.015 3.512 -0.970 6.283 -0.066 1.382 C14 RB4 21 RB4 C15 C15 C 0 1 Y N N -0.148 4.879 -0.736 7.610 -0.402 1.556 C15 RB4 22 RB4 C16 C16 C 0 1 Y N N -0.832 5.316 0.399 8.562 0.041 0.656 C16 RB4 23 RB4 C17 C17 C 0 1 Y N N -1.353 4.390 1.302 8.191 0.821 -0.424 C17 RB4 24 RB4 C18 C18 C 0 1 Y N N -1.192 3.022 1.071 6.866 1.159 -0.612 C18 RB4 25 RB4 C19 C19 C 0 1 Y N N 6.752 -6.436 0.922 -7.168 0.102 0.286 C19 RB4 26 RB4 C20 C20 C 0 1 Y N N 8.106 -6.729 1.087 -8.299 -0.558 -0.227 C20 RB4 27 RB4 C21 C21 C 0 1 Y N N 7.869 -5.674 -0.889 -6.982 -0.003 -1.961 C21 RB4 28 RB4 C22 C22 C 0 1 Y N N 5.852 -6.818 1.939 -7.043 0.301 1.663 C22 RB4 29 RB4 C23 C23 C 0 1 Y N N 6.336 -7.475 3.076 -8.021 -0.147 2.504 C23 RB4 30 RB4 C24 C24 C 0 1 Y N N 7.694 -7.756 3.210 -9.132 -0.813 2.004 C24 RB4 31 RB4 C25 C25 C 0 1 Y N N 8.607 -7.388 2.216 -9.279 -1.013 0.649 C25 RB4 32 RB4 HN1 HN1 H 0 1 N N N 2.365 -1.832 -0.321 0.957 -0.955 0.047 HN1 RB4 33 RB4 HN2 HN2 H 0 1 N N N 3.820 -3.234 -1.837 -2.603 1.590 0.124 HN2 RB4 34 RB4 H3 H3 H 0 1 N N N 4.353 0.997 1.414 4.840 -3.671 0.263 H3 RB4 35 RB4 H3A H3A H 0 1 N N N 4.909 -0.693 1.158 3.084 -3.929 0.130 H3A RB4 36 RB4 H4 H4 H 0 1 N N N 6.239 0.903 -0.189 3.311 -4.200 -2.325 H4 RB4 37 RB4 H4A H4A H 0 1 N N N 5.292 -0.204 -1.239 5.067 -3.942 -2.191 H4A RB4 38 RB4 H4B H4B H 0 1 N N N 4.737 1.485 -0.983 4.320 -5.380 -1.456 H4B RB4 39 RB4 H7 H7 H 0 1 N N N -2.432 0.863 -0.882 4.703 3.198 -0.182 H7 RB4 40 RB4 H10 H10 H 0 1 N N N 2.483 -5.028 -1.446 -1.645 -0.582 0.640 H10 RB4 41 RB4 H10A H10A H 0 0 N N N 2.446 -4.649 0.310 -1.472 -0.834 -1.113 H10A RB4 42 RB4 H11 H11 H 0 1 N N N 5.668 -3.224 -0.338 -3.883 -0.594 -1.385 H11 RB4 43 RB4 H11A H11A H 0 0 N N N 4.627 -4.196 0.787 -4.056 -0.342 0.369 H11A RB4 44 RB4 H12 H12 H 0 1 N N N 4.555 -6.024 -0.816 -5.019 1.904 -0.049 H12 RB4 45 RB4 H12A H12A H 0 0 N N N 5.505 -5.053 -2.005 -4.847 1.652 -1.802 H12A RB4 46 RB4 H14 H14 H 0 1 N N N 0.544 3.175 -1.849 5.541 -0.411 2.087 H14 RB4 47 RB4 H15 H15 H 0 1 N N N 0.255 5.598 -1.434 7.906 -1.011 2.398 H15 RB4 48 RB4 H16 H16 H 0 1 N N N -0.958 6.373 0.578 9.600 -0.224 0.797 H16 RB4 49 RB4 H17 H17 H 0 1 N N N -1.881 4.731 2.180 8.939 1.164 -1.124 H17 RB4 50 RB4 H18 H18 H 0 1 N N N -1.597 2.306 1.771 6.577 1.765 -1.458 H18 RB4 51 RB4 H21 H21 H 0 1 N N N 8.112 -5.221 -1.839 -6.627 0.098 -2.976 H21 RB4 52 RB4 H22 H22 H 0 1 N N N 4.798 -6.605 1.841 -6.176 0.808 2.060 H22 RB4 53 RB4 H23 H23 H 0 1 N N N 5.650 -7.767 3.857 -7.924 0.008 3.569 H23 RB4 54 RB4 H24 H24 H 0 1 N N N 8.047 -8.265 4.094 -9.897 -1.161 2.682 H24 RB4 55 RB4 H25 H25 H 0 1 N N N 9.660 -7.604 2.316 -10.153 -1.521 0.268 H25 RB4 56 RB4 HN3 HN3 H 0 1 N N N 9.745 -6.329 -0.185 -8.793 -1.003 -2.210 HN3 RB4 57 # 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 RB4 C8 C1 DOUB Y N 1 RB4 C5 C1 SING Y N 2 RB4 C1 C2 SING N N 3 RB4 C9 N1 SING N N 4 RB4 N1 C8 SING N N 5 RB4 N1 HN1 SING N N 6 RB4 C2 O1 DOUB N N 7 RB4 S1 C7 SING Y N 8 RB4 S1 C8 SING Y N 9 RB4 C2 O2 SING N N 10 RB4 N2 C10 SING N N 11 RB4 N2 C11 SING N N 12 RB4 N2 HN2 SING N N 13 RB4 O2 C3 SING N N 14 RB4 C4 C3 SING N N 15 RB4 C3 H3 SING N N 16 RB4 C3 H3A SING N N 17 RB4 C21 N3 SING Y N 18 RB4 N3 C20 SING Y N 19 RB4 O3 C9 DOUB N N 20 RB4 C4 H4 SING N N 21 RB4 C4 H4A SING N N 22 RB4 C4 H4B SING N N 23 RB4 C7 C5 DOUB Y N 24 RB4 C5 C6 SING N N 25 RB4 C14 C6 DOUB Y N 26 RB4 C6 C18 SING Y N 27 RB4 C7 H7 SING N N 28 RB4 C9 C10 SING N N 29 RB4 C10 H10 SING N N 30 RB4 C10 H10A SING N N 31 RB4 C12 C11 SING N N 32 RB4 C11 H11 SING N N 33 RB4 C11 H11A SING N N 34 RB4 C12 C13 SING N N 35 RB4 C12 H12 SING N N 36 RB4 C12 H12A SING N N 37 RB4 C21 C13 DOUB Y N 38 RB4 C13 C19 SING Y N 39 RB4 C14 C15 SING Y N 40 RB4 C14 H14 SING N N 41 RB4 C15 C16 DOUB Y N 42 RB4 C15 H15 SING N N 43 RB4 C16 C17 SING Y N 44 RB4 C16 H16 SING N N 45 RB4 C18 C17 DOUB Y N 46 RB4 C17 H17 SING N N 47 RB4 C18 H18 SING N N 48 RB4 C19 C20 DOUB Y N 49 RB4 C19 C22 SING Y N 50 RB4 C20 C25 SING Y N 51 RB4 C21 H21 SING N N 52 RB4 C22 C23 DOUB Y N 53 RB4 C22 H22 SING N N 54 RB4 C23 C24 SING Y N 55 RB4 C23 H23 SING N N 56 RB4 C25 C24 DOUB Y N 57 RB4 C24 H24 SING N N 58 RB4 C25 H25 SING N N 59 RB4 N3 HN3 SING N N 60 # 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 RB4 SMILES ACDLabs 12.01 "O=C(OCC)c2c(scc2c1ccccc1)NC(=O)CNCCc4c3ccccc3nc4" RB4 InChI InChI 1.03 "InChI=1S/C25H25N3O3S/c1-2-31-25(30)23-20(17-8-4-3-5-9-17)16-32-24(23)28-22(29)15-26-13-12-18-14-27-21-11-7-6-10-19(18)21/h3-11,14,16,26-27H,2,12-13,15H2,1H3,(H,28,29)" RB4 InChIKey InChI 1.03 VLWAROLSXORELU-UHFFFAOYSA-N RB4 SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4" RB4 SMILES CACTVS 3.370 "CCOC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4" RB4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4" RB4 SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4" # 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 RB4 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate" RB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "ethyl 2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-thiophene-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RB4 "Create component" 2011-08-11 RCSB RB4 "Other modification" 2011-08-23 RCSB #