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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b UXGUZFZBZPPZGL-UHFFFAOYAP                                                                                                                       
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                                                                                  
# 
_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" 
# 
