data_B98 # _chem_comp.id B98 _chem_comp.name "(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-28 _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 277.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B98 _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 3FYK _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 B98 C4 C4 C 0 1 Y N N 83.128 262.867 106.158 3.961 -0.549 -0.037 C4 B98 1 B98 C5 C5 C 0 1 Y N N 84.449 262.676 106.457 3.020 -1.549 -0.069 C5 B98 2 B98 C19 C19 C 0 1 Y N N 82.439 261.855 108.238 2.230 1.110 0.072 C19 B98 3 B98 C18 C18 C 0 1 Y N N 83.767 261.647 108.569 1.250 0.091 0.041 C18 B98 4 B98 C17 C17 C 0 1 Y N N 84.347 261.051 109.730 -0.210 0.247 0.079 C17 B98 5 B98 C3 C3 C 0 1 Y N N 82.157 262.466 107.033 3.565 0.785 0.032 C3 B98 6 B98 C6 C6 C 0 1 Y N N 84.720 262.069 107.660 1.653 -1.236 -0.032 C6 B98 7 B98 C8 C8 C 0 1 Y N N 85.725 261.009 109.711 -0.881 -0.939 0.027 C8 B98 8 B98 C9 C9 C 0 1 N N N 86.743 260.534 110.612 -2.282 -1.150 0.044 C9 B98 9 B98 C15 C15 C 0 1 N N N 84.162 260.146 112.007 -2.014 1.724 -0.514 C15 B98 10 B98 C12 C12 C 0 1 N N R 85.163 259.021 111.845 -3.197 1.137 0.213 C12 B98 11 B98 C1 C1 C 0 1 N N N 80.022 262.172 107.645 5.872 1.362 0.019 C1 B98 12 B98 C13 C13 C 0 1 N N N 84.679 257.894 110.964 -4.479 1.754 -0.350 C13 B98 13 B98 N16 N16 N 0 1 N N N 83.576 260.568 110.738 -0.762 1.523 0.158 N16 B98 14 B98 N11 N11 N 0 1 N N N 86.462 259.455 111.417 -3.275 -0.298 0.083 N11 B98 15 B98 N14 N14 N 0 1 N N N 83.513 257.322 111.666 -5.644 1.153 0.313 N14 B98 16 B98 O10 O10 O 0 1 N N N 87.843 261.067 110.656 -2.619 -2.320 0.018 O10 B98 17 B98 O2 O2 O 0 1 N N N 80.858 262.708 106.634 4.503 1.769 0.062 O2 B98 18 B98 S7 S7 S 0 1 Y N N 86.281 261.722 108.263 0.252 -2.290 -0.066 S7 B98 19 B98 H4 H4 H 0 1 N N N 82.851 263.337 105.226 5.011 -0.798 -0.062 H4 B98 20 B98 H5 H5 H 0 1 N N N 85.236 262.985 105.785 3.334 -2.581 -0.124 H5 B98 21 B98 H19 H19 H 0 1 N N N 81.646 261.548 108.904 1.929 2.146 0.126 H19 B98 22 B98 H15 H15 H 0 1 N N N 83.352 259.798 112.664 -1.954 1.271 -1.504 H15 B98 23 B98 H15A H15A H 0 0 N N N 84.696 261.009 112.431 -2.176 2.795 -0.634 H15A B98 24 B98 H12 H12 H 0 1 N N N 85.263 258.627 112.867 -3.121 1.389 1.271 H12 B98 25 B98 H1 H1 H 0 1 N N N 80.604 262.033 108.568 6.089 0.725 0.876 H1 B98 26 B98 H1A H1A H 0 1 N N N 79.190 262.865 107.838 6.058 0.808 -0.902 H1A B98 27 B98 H1B H1B H 0 1 N N N 79.623 261.202 107.314 6.514 2.242 0.049 H1B B98 28 B98 H13 H13 H 0 1 N N N 84.393 258.269 109.970 -4.474 2.829 -0.171 H13 B98 29 B98 H13A H13A H 0 0 N N N 85.464 257.141 110.797 -4.534 1.564 -1.422 H13A B98 30 B98 HN16 HN16 H 0 0 N N N 82.937 261.303 110.966 -0.811 1.837 1.116 HN16 B98 31 B98 HN11 HN11 H 0 0 N N N 87.243 258.918 111.737 -4.166 -0.674 0.015 HN11 B98 32 B98 HN14 HN14 H 0 0 N N N 83.736 257.193 112.632 -6.496 1.619 0.040 HN14 B98 33 B98 HN1A HN1A H 0 0 N N N 82.736 257.946 111.584 -5.697 0.163 0.125 HN1A B98 34 # 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 B98 C4 C5 DOUB Y N 1 B98 C4 C3 SING Y N 2 B98 C5 C6 SING Y N 3 B98 C19 C18 SING Y N 4 B98 C19 C3 DOUB Y N 5 B98 C18 C17 SING Y N 6 B98 C18 C6 DOUB Y N 7 B98 C17 C8 DOUB Y N 8 B98 C17 N16 SING N N 9 B98 C3 O2 SING N N 10 B98 C6 S7 SING Y N 11 B98 C8 C9 SING N N 12 B98 C8 S7 SING Y N 13 B98 C9 N11 SING N N 14 B98 C9 O10 DOUB N N 15 B98 C15 C12 SING N N 16 B98 C15 N16 SING N N 17 B98 C12 C13 SING N N 18 B98 C12 N11 SING N N 19 B98 C1 O2 SING N N 20 B98 C13 N14 SING N N 21 B98 C4 H4 SING N N 22 B98 C5 H5 SING N N 23 B98 C19 H19 SING N N 24 B98 C15 H15 SING N N 25 B98 C15 H15A SING N N 26 B98 C12 H12 SING N N 27 B98 C1 H1 SING N N 28 B98 C1 H1A SING N N 29 B98 C1 H1B SING N N 30 B98 C13 H13 SING N N 31 B98 C13 H13A SING N N 32 B98 N16 HN16 SING N N 33 B98 N11 HN11 SING N N 34 B98 N14 HN14 SING N N 35 B98 N14 HN1A SING N N 36 # 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 B98 SMILES ACDLabs 10.04 "O=C2NC(CNc1c3cc(OC)ccc3sc12)CN" B98 SMILES_CANONICAL CACTVS 3.341 "COc1ccc2sc3C(=O)N[C@H](CN)CNc3c2c1" B98 SMILES CACTVS 3.341 "COc1ccc2sc3C(=O)N[CH](CN)CNc3c2c1" B98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN" B98 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1)c3c(s2)C(=O)NC(CN3)CN" B98 InChI InChI 1.03 "InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1" B98 InChIKey InChI 1.03 TXYKBKYDFZQOCB-SSDOTTSWSA-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 B98 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one" B98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-f][1,4]diazepin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B98 "Create component" 2009-01-28 RCSB B98 "Modify aromatic_flag" 2011-06-04 RCSB B98 "Modify descriptor" 2011-06-04 RCSB #