data_B97
# 
_chem_comp.id                                    B97 
_chem_comp.name                                  "(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N4 O 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                        374.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B97 
_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        3FYJ 
_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 
B97 C15  C15  C 0 1 Y N N 81.559 262.539 109.648 -0.541 -0.822 0.086  C15  B97 1  
B97 C19  C19  C 0 1 Y N N 78.391 264.745 106.808 -5.140 0.852  -0.051 C19  B97 2  
B97 C10  C10  C 0 1 Y N N 83.324 263.515 106.671 -0.563 2.889  -0.096 C10  B97 3  
B97 C9   C9   C 0 1 Y N N 84.632 263.260 106.983 0.760  3.162  -0.096 C9   B97 4  
B97 C14  C14  C 0 1 Y N N 80.272 262.823 109.262 -1.890 -1.044 0.082  C14  B97 5  
B97 C20  C20  C 0 1 Y N N 77.082 265.067 106.527 -6.493 0.563  -0.054 C20  B97 6  
B97 C24  C24  C 0 1 Y N N 77.589 262.999 108.118 -4.728 -1.513 0.069  C24  B97 7  
B97 C16  C16  C 0 1 Y N N 82.608 262.767 108.785 -0.091 0.504  0.025  C16  B97 8  
B97 C17  C17  C 0 1 Y N N 83.923 262.476 109.175 1.351  0.812  0.024  C17  B97 9  
B97 C18  C18  C 0 1 Y N N 78.682 263.681 107.631 -4.234 -0.211 0.012  C18  B97 10 
B97 C11  C11  C 0 1 Y N N 82.298 263.279 107.542 -1.027 1.558  -0.036 C11  B97 11 
B97 C5   C5   C 0 1 Y N N 84.529 261.949 110.370 2.438  -0.100 0.081  C5   B97 12 
B97 C8   C8   C 0 1 Y N N 84.899 262.746 108.227 1.735  2.143  -0.039 C8   B97 13 
B97 C13  C13  C 0 1 Y N N 80.043 263.338 108.010 -2.773 0.042  0.017  C13  B97 14 
B97 C6   C6   C 0 1 Y N N 85.905 261.830 110.302 3.668  0.498  0.061  C6   B97 15 
B97 C21  C21  C 0 1 Y N N 76.072 264.312 107.073 -6.903 -0.757 0.005  C21  B97 16 
B97 C25  C25  C 0 1 N N N 86.900 261.381 111.226 4.942  -0.115 0.107  C25  B97 17 
B97 C3   C3   C 0 1 N N N 84.242 260.768 112.587 3.114  -2.333 -0.506 C3   B97 18 
B97 C2   C2   C 0 1 N N R 85.292 259.736 112.228 4.403  -2.520 0.254  C2   B97 19 
B97 C22  C22  C 0 1 N N N 74.655 264.658 106.773 -8.376 -1.077 0.002  C22  B97 20 
B97 C1   C1   C 0 1 N N N 84.857 258.762 111.164 5.126  -3.751 -0.295 C1   B97 21 
B97 N23  N23  N 0 1 Y N N 76.301 263.265 107.867 -6.025 -1.740 0.064  N23  B97 22 
B97 N12  N12  N 0 1 Y N N 81.046 263.568 107.155 -2.334 1.286  -0.038 N12  B97 23 
B97 N4   N4   N 0 1 N N N 83.792 261.599 111.470 2.173  -1.467 0.146  N4   B97 24 
B97 N27  N27  N 0 1 N N N 86.606 260.261 111.963 5.281  -1.380 0.151  N27  B97 25 
B97 O26  O26  O 0 1 N N N 87.960 261.978 111.354 5.880  0.662  0.106  O26  B97 26 
B97 S7   S7   S 0 1 Y N N 86.477 262.364 108.786 3.487  2.253  -0.032 S7   B97 27 
B97 H15  H15  H 0 1 N N N 81.749 262.136 110.632 0.157  -1.644 0.139  H15  B97 28 
B97 H19  H19  H 0 1 N N N 79.192 265.330 106.381 -4.792 1.873  -0.101 H19  B97 29 
B97 H10  H10  H 0 1 N N N 83.093 263.919 105.696 -1.275 3.700  -0.140 H10  B97 30 
B97 H9   H9   H 0 1 N N N 85.425 263.456 106.276 1.082  4.192  -0.142 H9   B97 31 
B97 H14  H14  H 0 1 N N N 79.448 262.643 109.937 -2.274 -2.053 0.127  H14  B97 32 
B97 H20  H20  H 0 1 N N N 76.852 265.904 105.884 -7.221 1.359  -0.102 H20  B97 33 
B97 H24  H24  H 0 1 N N N 77.792 262.163 108.770 -4.040 -2.345 0.118  H24  B97 34 
B97 H3   H3   H 0 1 N N N 83.366 260.232 112.980 3.345  -1.919 -1.487 H3   B97 35 
B97 H3A  H3A  H 0 1 N N N 84.708 261.448 113.315 2.648  -3.309 -0.646 H3A  B97 36 
B97 H2   H2   H 0 1 N N N 85.391 259.165 113.163 4.170  -2.688 1.305  H2   B97 37 
B97 H22  H22  H 0 1 N N N 74.091 264.743 107.713 -8.718 -1.204 -1.025 H22  B97 38 
B97 H22A H22A H 0 0 N N N 74.618 265.617 106.235 -8.549 -1.997 0.560  H22A B97 39 
B97 H22B H22B H 0 0 N N N 74.210 263.869 106.149 -8.926 -0.260 0.470  H22B B97 40 
B97 H1   H1   H 0 1 N N N 84.751 259.289 110.205 5.339  -3.606 -1.354 H1   B97 41 
B97 H1A  H1A  H 0 1 N N N 85.611 257.967 111.064 6.060  -3.896 0.248  H1A  B97 42 
B97 H1B  H1B  H 0 1 N N N 83.891 258.318 111.447 4.493  -4.630 -0.169 H1B  B97 43 
B97 HN4  HN4  H 0 1 N N N 83.555 262.473 111.895 2.013  -1.759 1.099  HN4  B97 44 
B97 HN27 HN27 H 0 0 N N N 87.379 259.761 112.354 6.231  -1.572 0.108  HN27 B97 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 
B97 C15 C14  DOUB Y N 1  
B97 C15 C16  SING Y N 2  
B97 C19 C20  DOUB Y N 3  
B97 C19 C18  SING Y N 4  
B97 C10 C9   DOUB Y N 5  
B97 C10 C11  SING Y N 6  
B97 C9  C8   SING Y N 7  
B97 C14 C13  SING Y N 8  
B97 C20 C21  SING Y N 9  
B97 C24 C18  DOUB Y N 10 
B97 C24 N23  SING Y N 11 
B97 C16 C17  SING Y N 12 
B97 C16 C11  DOUB Y N 13 
B97 C17 C5   SING Y N 14 
B97 C17 C8   DOUB Y N 15 
B97 C18 C13  SING Y N 16 
B97 C11 N12  SING Y N 17 
B97 C5  C6   DOUB Y N 18 
B97 C5  N4   SING N N 19 
B97 C8  S7   SING Y N 20 
B97 C13 N12  DOUB Y N 21 
B97 C6  C25  SING N N 22 
B97 C6  S7   SING Y N 23 
B97 C21 C22  SING N N 24 
B97 C21 N23  DOUB Y N 25 
B97 C25 N27  SING N N 26 
B97 C25 O26  DOUB N N 27 
B97 C3  C2   SING N N 28 
B97 C3  N4   SING N N 29 
B97 C2  C1   SING N N 30 
B97 C2  N27  SING N N 31 
B97 C15 H15  SING N N 32 
B97 C19 H19  SING N N 33 
B97 C10 H10  SING N N 34 
B97 C9  H9   SING N N 35 
B97 C14 H14  SING N N 36 
B97 C20 H20  SING N N 37 
B97 C24 H24  SING N N 38 
B97 C3  H3   SING N N 39 
B97 C3  H3A  SING N N 40 
B97 C2  H2   SING N N 41 
B97 C22 H22  SING N N 42 
B97 C22 H22A SING N N 43 
B97 C22 H22B SING N N 44 
B97 C1  H1   SING N N 45 
B97 C1  H1A  SING N N 46 
B97 C1  H1B  SING N N 47 
B97 N4  HN4  SING N N 48 
B97 N27 HN27 SING N N 49 
# 
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 
B97 SMILES           ACDLabs              10.04 "O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C"                                                                                                              
B97 SMILES_CANONICAL CACTVS               3.341 "C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1"                                                                                                       
B97 SMILES           CACTVS               3.341 "C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1"                                                                                                         
B97 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C"                                                                                                     
B97 SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C"                                                                                                          
B97 InChI            InChI                1.03  "InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1" 
B97 InChIKey         InChI                1.03  CMWRPDHVGMHLSZ-GFCCVEGCSA-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 
B97 "SYSTEMATIC NAME" ACDLabs 10.04 "(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-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 
B97 "Create component"     2009-01-28 RCSB 
B97 "Modify aromatic_flag" 2011-06-04 RCSB 
B97 "Modify descriptor"    2011-06-04 RCSB 
# 
