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 #