data_OCJ # _chem_comp.id OCJ _chem_comp.name "4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2019-07-19 _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 407.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCJ _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 6PDI _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 OCJ N1 N1 N 0 1 N N N 91.000 85.974 2.508 -3.000 -1.127 -0.622 N1 OCJ 1 OCJ C1 C1 C 0 1 N N N 91.829 85.976 1.454 -2.269 -2.166 -1.072 C1 OCJ 2 OCJ O1 O1 O 0 1 N N N 92.948 86.480 1.530 -2.798 -3.043 -1.730 O1 OCJ 3 OCJ C2 C2 C 0 1 Y N N 91.353 85.441 0.150 -0.838 -2.241 -0.768 C2 OCJ 4 OCJ S1 S1 S 0 1 Y N N 92.493 85.313 -1.142 0.062 -1.055 0.169 S1 OCJ 5 OCJ C3 C3 C 0 1 Y N N 91.235 84.925 -2.257 1.547 -1.977 -0.025 C3 OCJ 6 OCJ C4 C4 C 0 1 Y N N 90.126 84.542 -1.572 1.299 -3.099 -0.764 C4 OCJ 7 OCJ C5 C5 C 0 1 Y N N 90.116 85.030 -0.260 -0.000 -3.246 -1.164 C5 OCJ 8 OCJ C6 C6 C 0 1 Y N N 91.409 85.029 -3.713 2.861 -1.593 0.522 C6 OCJ 9 OCJ C7 C7 C 0 1 Y N N 92.644 84.806 -4.292 3.607 -2.514 1.241 C7 OCJ 10 OCJ C8 C8 C 0 1 Y N N 92.833 84.900 -5.663 4.842 -2.163 1.759 C8 OCJ 11 OCJ C9 C9 C 0 1 Y N N 91.785 85.213 -6.502 5.343 -0.896 1.566 C9 OCJ 12 OCJ C10 C10 C 0 1 Y N N 90.521 85.430 -5.947 4.616 0.057 0.845 C10 OCJ 13 OCJ C11 C11 C 0 1 Y N N 90.313 85.344 -4.553 3.367 -0.276 0.306 C11 OCJ 14 OCJ S2 S2 S 0 1 Y N N 89.065 85.843 -6.794 5.001 1.728 0.446 S2 OCJ 15 OCJ C12 C12 C 0 1 Y N N 88.152 85.880 -5.305 3.485 1.924 -0.414 C12 OCJ 16 OCJ C13 C13 C 0 1 Y N N 88.924 85.614 -4.213 2.775 0.789 -0.383 C13 OCJ 17 OCJ C14 C14 C 0 1 N N N 86.702 86.193 -5.330 3.056 3.161 -1.082 C14 OCJ 18 OCJ O2 O2 O 0 1 N N N 86.193 86.562 -6.393 1.983 3.202 -1.655 O2 OCJ 19 OCJ C15 C15 C 0 1 N N N 90.295 84.784 2.977 -4.431 -1.052 -0.926 C15 OCJ 20 OCJ C16 C16 C 0 1 Y N N 88.983 85.068 3.666 -5.012 0.193 -0.307 C16 OCJ 21 OCJ N2 N2 N 0 1 N N N 86.019 86.046 -4.208 3.850 4.250 -1.059 N2 OCJ 22 OCJ C17 C17 C 0 1 Y N N 87.817 85.214 2.927 -5.517 0.154 0.978 C17 OCJ 23 OCJ C18 C18 C 0 1 Y N N 86.594 85.467 3.557 -6.051 1.302 1.548 C18 OCJ 24 OCJ C19 C19 C 0 1 Y N N 86.563 85.564 4.944 -6.076 2.487 0.823 C19 OCJ 25 OCJ C20 C20 C 0 1 Y N N 87.719 85.413 5.684 -5.570 2.519 -0.461 C20 OCJ 26 OCJ C21 C21 C 0 1 Y N N 88.921 85.163 5.052 -5.034 1.375 -1.024 C21 OCJ 27 OCJ N3 N3 N 0 1 N N N 85.444 85.615 2.815 -6.563 1.265 2.847 N3 OCJ 28 OCJ H1 H1 H 0 1 N N N 90.857 86.833 2.999 -2.579 -0.431 -0.094 H1 OCJ 29 OCJ H4 H4 H 0 1 N N N 89.341 83.930 -1.992 2.069 -3.816 -1.009 H4 OCJ 30 OCJ H6 H6 H 0 1 N N N 89.231 85.076 0.358 -0.337 -4.086 -1.753 H6 OCJ 31 OCJ H8 H8 H 0 1 N N N 93.483 84.552 -3.661 3.222 -3.511 1.398 H8 OCJ 32 OCJ H9 H9 H 0 1 N N N 93.814 84.726 -6.079 5.415 -2.887 2.319 H9 OCJ 33 OCJ H10 H10 H 0 1 N N N 91.938 85.289 -7.568 6.306 -0.633 1.978 H10 OCJ 34 OCJ H11 H11 H 0 1 N N N 88.545 85.605 -3.202 1.810 0.701 -0.859 H11 OCJ 35 OCJ H12 H12 H 0 1 N N N 90.095 84.138 2.109 -4.572 -1.021 -2.007 H12 OCJ 36 OCJ H13 H13 H 0 1 N N N 90.948 84.254 3.686 -4.935 -1.929 -0.520 H13 OCJ 37 OCJ H14 H14 H 0 1 N N N 85.038 86.237 -4.191 4.705 4.217 -0.602 H14 OCJ 38 OCJ H15 H15 H 0 1 N N N 86.484 85.744 -3.376 3.567 5.066 -1.499 H15 OCJ 39 OCJ H16 H16 H 0 1 N N N 87.855 85.131 1.851 -5.496 -0.769 1.539 H16 OCJ 40 OCJ H17 H17 H 0 1 N N N 85.627 85.759 5.446 -6.492 3.381 1.263 H17 OCJ 41 OCJ H18 H18 H 0 1 N N N 87.683 85.491 6.761 -5.589 3.440 -1.026 H18 OCJ 42 OCJ H19 H19 H 0 1 N N N 89.820 85.040 5.638 -4.634 1.404 -2.027 H19 OCJ 43 OCJ H20 H20 H 0 1 N N N 84.672 85.789 3.427 -6.546 0.437 3.352 H20 OCJ 44 OCJ H21 H21 H 0 1 N N N 85.550 86.385 2.185 -6.936 2.068 3.244 H21 OCJ 45 # # 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 OCJ S2 C10 SING Y N 1 OCJ S2 C12 SING Y N 2 OCJ C9 C10 DOUB Y N 3 OCJ C9 C8 SING Y N 4 OCJ O2 C14 DOUB N N 5 OCJ C10 C11 SING Y N 6 OCJ C8 C7 DOUB Y N 7 OCJ C14 C12 SING N N 8 OCJ C14 N2 SING N N 9 OCJ C12 C13 DOUB Y N 10 OCJ C11 C13 SING Y N 11 OCJ C11 C6 DOUB Y N 12 OCJ C7 C6 SING Y N 13 OCJ C6 C3 SING N N 14 OCJ C3 C4 DOUB Y N 15 OCJ C3 S1 SING Y N 16 OCJ C4 C5 SING Y N 17 OCJ S1 C2 SING Y N 18 OCJ C5 C2 DOUB Y N 19 OCJ C2 C1 SING N N 20 OCJ C1 O1 DOUB N N 21 OCJ C1 N1 SING N N 22 OCJ N1 C15 SING N N 23 OCJ N3 C18 SING N N 24 OCJ C17 C18 DOUB Y N 25 OCJ C17 C16 SING Y N 26 OCJ C15 C16 SING N N 27 OCJ C18 C19 SING Y N 28 OCJ C16 C21 DOUB Y N 29 OCJ C19 C20 DOUB Y N 30 OCJ C21 C20 SING Y N 31 OCJ N1 H1 SING N N 32 OCJ C4 H4 SING N N 33 OCJ C5 H6 SING N N 34 OCJ C7 H8 SING N N 35 OCJ C8 H9 SING N N 36 OCJ C9 H10 SING N N 37 OCJ C13 H11 SING N N 38 OCJ C15 H12 SING N N 39 OCJ C15 H13 SING N N 40 OCJ N2 H14 SING N N 41 OCJ N2 H15 SING N N 42 OCJ C17 H16 SING N N 43 OCJ C19 H17 SING N N 44 OCJ C20 H18 SING N N 45 OCJ C21 H19 SING N N 46 OCJ N3 H20 SING N N 47 OCJ N3 H21 SING N N 48 # # 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 OCJ SMILES ACDLabs 12.01 "N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc(s4)C(N)=O" OCJ InChI InChI 1.03 "InChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)" OCJ InChIKey InChI 1.03 SDZHQRUPXPKDOD-UHFFFAOYSA-N OCJ SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1" OCJ SMILES CACTVS 3.385 "NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1" OCJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N" OCJ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)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 OCJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide" OCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[5-[(3-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-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 OCJ "Create component" 2019-06-20 RCSB OCJ "Initial release" 2019-07-24 RCSB ##