data_703 # _chem_comp.id 703 _chem_comp.name "5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-27 _chem_comp.pdbx_modified_date 2021-03-13 _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 456.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 703 _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 1FT4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 703 C1 C1 C 0 1 Y N N 15.911 4.462 26.252 -5.651 -2.858 -0.672 C1 703 1 703 C2 C2 C 0 1 Y N N 16.494 4.351 27.548 -6.885 -2.282 -0.424 C2 703 2 703 C3 C3 C 0 1 Y N N 17.528 3.417 27.808 -6.981 -0.928 -0.158 C3 703 3 703 C4 C4 C 0 1 Y N N 17.907 2.522 26.828 -5.848 -0.142 -0.143 C4 703 4 703 C5 C5 C 0 1 Y N N 17.363 2.497 25.555 -4.600 -0.718 -0.386 C5 703 5 703 C6 C6 C 0 1 Y N N 16.363 3.505 25.249 -4.509 -2.085 -0.654 C6 703 6 703 N7 N7 N 1 1 N N N 18.445 3.453 28.974 -8.305 -0.320 0.105 N7 703 7 703 O8 O8 O 0 1 N N N 19.043 2.387 29.299 -8.391 0.871 0.345 O8 703 8 703 O9 O9 O -1 1 N N N 18.588 4.581 29.490 -9.307 -1.011 0.087 O9 703 9 703 C10 C10 C 0 1 Y N N 18.052 1.343 24.824 -3.380 0.117 -0.365 C10 703 10 703 S11 S11 S 0 1 Y N N 19.777 1.317 24.802 -3.150 1.773 -0.988 S11 703 11 703 C12 C12 C 0 1 Y N N 20.002 -0.313 24.304 -1.441 1.971 -0.553 C12 703 12 703 C13 C13 C 0 1 Y N N 18.651 -0.876 24.117 -1.117 0.750 0.057 C13 703 13 703 C14 C14 C 0 1 Y N N 17.557 0.055 24.404 -2.148 -0.183 0.142 C14 703 14 703 N15 N15 N 0 1 Y N N 19.042 -2.108 23.658 0.232 0.857 0.421 N15 703 15 703 C16 C16 C 0 1 Y N N 20.308 -2.369 23.536 0.703 2.101 0.044 C16 703 16 703 C17 C17 C 0 1 Y N N 21.057 -1.260 23.961 -0.325 2.793 -0.558 C17 703 17 703 C18 C18 C 0 1 N N N 18.424 -3.199 23.144 1.244 0.193 1.007 C18 703 18 703 N19 N19 N 0 1 N N N 19.296 -4.185 22.650 2.346 0.964 1.018 N19 703 19 703 C20 C20 C 0 1 N N N 20.570 -3.636 22.916 2.066 2.149 0.438 C20 703 20 703 S21 S21 S 0 1 N N N 16.677 -3.334 23.153 1.146 -1.394 1.641 S21 703 21 703 O22 O22 O 0 1 N N N 21.738 -4.158 22.556 2.835 3.080 0.281 O22 703 22 703 C23 C23 C 0 1 N N N 18.943 -5.425 21.894 3.645 0.578 1.575 C23 703 23 703 C24 C24 C 0 1 N N N 20.063 -6.463 21.751 4.487 -0.093 0.487 C24 703 24 703 C25 C25 C 0 1 N N N 20.405 -6.741 20.276 5.844 -0.496 1.068 C25 703 25 703 N26 N26 N 0 1 N N N 21.222 -7.983 20.102 6.652 -1.140 0.024 N26 703 26 703 C27 C27 C 0 1 N N N 20.441 -9.174 19.648 8.009 -1.280 0.567 C27 703 27 703 C28 C28 C 0 1 N N N 21.269 -10.470 19.650 8.948 -1.786 -0.528 C28 703 28 703 O29 O29 O 0 1 N N N 22.473 -10.322 18.856 9.019 -0.827 -1.584 O29 703 29 703 C30 C30 C 0 1 N N N 23.255 -9.180 19.305 7.711 -0.720 -2.144 C30 703 30 703 C31 C31 C 0 1 N N N 22.454 -7.864 19.280 6.740 -0.187 -1.090 C31 703 31 703 H1 H1 H 0 1 N N N 15.157 5.239 26.038 -5.583 -3.916 -0.879 H1 703 32 703 H2 H2 H 0 1 N N N 16.138 5.000 28.365 -7.776 -2.892 -0.439 H2 703 33 703 H4 H4 H 0 1 N N N 18.689 1.784 27.076 -5.925 0.915 0.065 H4 703 34 703 H6 H6 H 0 1 N N N 15.937 3.544 24.232 -3.547 -2.536 -0.846 H6 703 35 703 H14 H14 H 0 1 N N N 16.484 -0.186 24.314 -1.971 -1.144 0.604 H14 703 36 703 H17 H17 H 0 1 N N N 22.154 -1.161 24.010 -0.271 3.794 -0.961 H17 703 37 703 H231 1H23 H 0 0 N N N 18.040 -5.900 22.344 4.163 1.466 1.939 H231 703 38 703 H232 2H23 H 0 0 N N N 18.545 -5.155 20.887 3.495 -0.118 2.400 H232 703 39 703 H241 1H24 H 0 0 N N N 20.969 -6.162 22.327 3.969 -0.980 0.123 H241 703 40 703 H242 2H24 H 0 0 N N N 19.813 -7.404 22.293 4.637 0.604 -0.337 H242 703 41 703 H251 1H25 H 0 0 N N N 19.483 -6.776 19.649 6.361 0.392 1.432 H251 703 42 703 H252 2H25 H 0 0 N N N 20.906 -5.862 19.807 5.693 -1.192 1.893 H252 703 43 703 H271 1H27 H 0 0 N N N 19.511 -9.294 20.251 8.358 -0.311 0.926 H271 703 44 703 H272 2H27 H 0 0 N N N 19.985 -8.993 18.646 7.999 -1.991 1.393 H272 703 45 703 H281 1H28 H 0 0 N N N 21.500 -10.807 20.687 9.944 -1.939 -0.111 H281 703 46 703 H282 2H28 H 0 0 N N N 20.662 -11.344 19.317 8.572 -2.730 -0.921 H282 703 47 703 H301 1H30 H 0 0 N N N 23.689 -9.364 20.315 7.735 -0.038 -2.993 H301 703 48 703 H302 2H30 H 0 0 N N N 24.198 -9.085 18.717 7.378 -1.703 -2.479 H302 703 49 703 H311 1H31 H 0 0 N N N 22.225 -7.539 18.238 5.754 -0.058 -1.536 H311 703 50 703 H312 2H31 H 0 0 N N N 23.077 -6.994 19.593 7.098 0.773 -0.719 H312 703 51 # # 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 703 C1 C2 DOUB Y N 1 703 C1 C6 SING Y N 2 703 C1 H1 SING N N 3 703 C2 C3 SING Y N 4 703 C2 H2 SING N N 5 703 C3 C4 DOUB Y N 6 703 C3 N7 SING N N 7 703 C4 C5 SING Y N 8 703 C4 H4 SING N N 9 703 C5 C6 DOUB Y N 10 703 C5 C10 SING Y N 11 703 C6 H6 SING N N 12 703 N7 O8 DOUB N N 13 703 N7 O9 SING N N 14 703 C10 S11 SING Y N 15 703 C10 C14 DOUB Y N 16 703 S11 C12 SING Y N 17 703 C12 C13 DOUB Y N 18 703 C12 C17 SING Y N 19 703 C13 C14 SING Y N 20 703 C13 N15 SING Y N 21 703 C14 H14 SING N N 22 703 N15 C16 SING Y N 23 703 N15 C18 SING N N 24 703 C16 C17 DOUB Y N 25 703 C16 C20 SING N N 26 703 C17 H17 SING N N 27 703 C18 N19 SING N N 28 703 C18 S21 DOUB N N 29 703 N19 C20 SING N N 30 703 N19 C23 SING N N 31 703 C20 O22 DOUB N N 32 703 C23 C24 SING N N 33 703 C23 H231 SING N N 34 703 C23 H232 SING N N 35 703 C24 C25 SING N N 36 703 C24 H241 SING N N 37 703 C24 H242 SING N N 38 703 C25 N26 SING N N 39 703 C25 H251 SING N N 40 703 C25 H252 SING N N 41 703 N26 C27 SING N N 42 703 N26 C31 SING N N 43 703 C27 C28 SING N N 44 703 C27 H271 SING N N 45 703 C27 H272 SING N N 46 703 C28 O29 SING N N 47 703 C28 H281 SING N N 48 703 C28 H282 SING N N 49 703 O29 C30 SING N N 50 703 C30 C31 SING N N 51 703 C30 H301 SING N N 52 703 C30 H302 SING N N 53 703 C31 H311 SING N N 54 703 C31 H312 SING N N 55 # # 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 703 SMILES ACDLabs 10.04 "[O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5" 703 SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2" 703 SMILES CACTVS 3.341 "[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2" 703 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc4n3C(=S)N(C4=O)CCCN5CCOCC5" 703 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc4n3C(=S)N(C4=O)CCCN5CCOCC5" 703 InChI InChI 1.03 "InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2" 703 InChIKey InChI 1.03 UXGUZFZBZPPZGL-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 703 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-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 703 "Create component" 2000-09-27 EBI 703 "Modify aromatic_flag" 2011-06-04 RCSB 703 "Modify descriptor" 2011-06-04 RCSB 703 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 703 _pdbx_chem_comp_synonyms.name "6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##