data_82F # _chem_comp.id 82F _chem_comp.name "N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2018-11-16 _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 478.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82F _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 5XBA _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 82F C4 C1 C 0 1 Y N N -60.763 -12.749 12.551 -2.540 -0.797 -3.582 C4 82F 1 82F C5 C2 C 0 1 Y N N -58.812 -13.602 11.727 -2.853 -0.423 -1.322 C5 82F 2 82F C6 C3 C 0 1 Y N N -56.730 -14.804 12.169 -4.042 0.796 0.381 C6 82F 3 82F N1 N1 N 0 1 Y N N -60.001 -13.824 12.302 -2.494 -0.005 -2.528 N1 82F 4 82F C7 C4 C 0 1 Y N N -56.490 -15.804 13.112 -4.511 2.101 0.385 C7 82F 5 82F C8 C5 C 0 1 Y N N -55.271 -15.853 13.763 -5.720 2.400 0.983 C8 82F 6 82F N2 N2 N 0 1 N N N -57.992 -14.741 11.505 -2.843 0.488 -0.261 N2 82F 7 82F C9 C6 C 0 1 Y N N -54.291 -14.924 13.485 -6.473 1.399 1.573 C9 82F 8 82F C10 C7 C 0 1 Y N N -54.515 -13.927 12.551 -6.018 0.099 1.584 C10 82F 9 82F C11 C8 C 0 1 Y N N -55.735 -13.854 11.886 -4.786 -0.217 1.001 C11 82F 10 82F C12 C9 C 0 1 N N N -58.411 -15.769 10.609 -1.689 1.060 0.136 C12 82F 11 82F N3 N3 N 0 1 N N N -57.460 -16.653 10.295 -0.535 0.755 -0.490 N3 82F 12 82F C13 C10 C 0 1 N N N -57.784 -17.743 9.387 0.719 1.377 -0.058 C13 82F 13 82F C14 C11 C 0 1 N N N -57.349 -17.432 7.972 1.868 0.864 -0.928 C14 82F 14 82F C15 C12 C 0 1 N N N -56.370 -18.701 6.152 3.097 2.939 -0.716 C15 82F 15 82F N4 N4 N 0 1 N N N -57.614 -18.312 6.830 3.126 1.488 -0.495 N4 82F 16 82F N N5 N 0 1 N N N -57.087 -12.125 10.767 -3.598 -2.222 0.135 N 82F 17 82F C C13 C 0 1 N N N -55.897 -12.733 10.907 -4.269 -1.587 1.084 C 82F 18 82F O O1 O 0 1 N N N -54.934 -12.385 10.230 -4.476 -2.195 2.116 O 82F 19 82F C1 C14 C 0 1 Y N N -58.348 -12.327 11.380 -3.272 -1.736 -1.128 C1 82F 20 82F C16 C15 C 0 1 N N N -55.760 -17.540 5.404 4.358 3.572 -0.123 C16 82F 21 82F C17 C16 C 0 1 N N N -56.738 -16.978 4.397 5.593 2.959 -0.789 C17 82F 22 82F C18 C17 C 0 1 N N N -58.055 -16.604 5.065 5.573 1.442 -0.585 C18 82F 23 82F C19 C18 C 0 1 N N S -58.606 -17.772 5.875 4.277 0.871 -1.165 C19 82F 24 82F C2 C19 C 0 1 Y N N -59.162 -11.233 11.652 -3.356 -2.585 -2.227 C2 82F 25 82F C20 C20 C 0 1 N N N -59.258 -18.890 5.056 4.244 -0.643 -0.946 C20 82F 26 82F C21 C21 C 0 1 N N N -61.359 -18.603 6.274 3.176 -0.617 1.227 C21 82F 27 82F C22 C22 C 0 1 N N N -61.747 -18.535 7.737 3.410 -0.843 2.722 C22 82F 28 82F C23 C23 C 0 1 N N N -62.932 -17.627 7.962 2.181 -0.380 3.506 C23 82F 29 82F C24 C24 C 0 1 N N N -60.646 -20.825 5.596 4.801 -2.332 0.697 C24 82F 30 82F C25 C25 C 0 1 N N N -60.641 -21.829 6.725 6.284 -2.498 0.358 C25 82F 31 82F C26 C26 C 0 1 N N N -61.116 -23.170 6.272 6.670 -3.975 0.469 C26 82F 32 82F C3 C27 C 0 1 Y N N -60.391 -11.456 12.249 -2.982 -2.099 -3.472 C3 82F 33 82F N5 N6 N 0 1 N N N -60.216 -19.481 5.998 4.404 -0.934 0.485 N5 82F 34 82F O1 O2 O 0 1 N N N -59.557 -15.788 10.185 -1.689 1.850 1.060 O1 82F 35 82F H1 H1 H 0 1 N N N -61.725 -12.905 13.016 -2.231 -0.419 -4.545 H1 82F 36 82F H2 H2 H 0 1 N N N -57.253 -16.536 13.332 -3.930 2.885 -0.079 H2 82F 37 82F H3 H3 H 0 1 N N N -55.085 -16.625 14.495 -6.078 3.419 0.990 H3 82F 38 82F H4 H4 H 0 1 N N N -53.343 -14.974 13.999 -7.424 1.639 2.027 H4 82F 39 82F H5 H5 H 0 1 N N N -53.741 -13.204 12.338 -6.612 -0.677 2.043 H5 82F 40 82F H6 H6 H 0 1 N N N -56.540 -16.567 10.678 -0.535 0.125 -1.227 H6 82F 41 82F H7 H7 H 0 1 N N N -58.872 -17.907 9.399 0.641 2.460 -0.160 H7 82F 42 82F H8 H8 H 0 1 N N N -57.272 -18.655 9.726 0.910 1.123 0.984 H8 82F 43 82F H9 H9 H 0 1 N N N -56.256 -17.314 8.013 1.946 -0.218 -0.826 H9 82F 44 82F H10 H10 H 0 1 N N N -57.813 -16.467 7.721 1.677 1.118 -1.970 H10 82F 45 82F H11 H11 H 0 1 N N N -56.589 -19.510 5.439 3.058 3.142 -1.786 H11 82F 46 82F H12 H12 H 0 1 N N N -55.651 -19.060 6.903 2.217 3.363 -0.233 H12 82F 47 82F H14 H14 H 0 1 N N N -57.081 -11.383 10.097 -3.303 -3.122 0.342 H14 82F 48 82F H15 H15 H 0 1 N N N -54.858 -17.884 4.877 4.344 4.647 -0.301 H15 82F 49 82F H16 H16 H 0 1 N N N -55.488 -16.752 6.121 4.390 3.381 0.950 H16 82F 50 82F H17 H17 H 0 1 N N N -56.930 -17.734 3.621 5.580 3.184 -1.856 H17 82F 51 82F H18 H18 H 0 1 N N N -56.302 -16.080 3.934 6.494 3.376 -0.339 H18 82F 52 82F H19 H19 H 0 1 N N N -57.888 -15.748 5.735 6.428 0.996 -1.094 H19 82F 53 82F H20 H20 H 0 1 N N N -58.785 -16.327 4.291 5.625 1.217 0.480 H20 82F 54 82F H21 H21 H 0 1 N N N -59.416 -17.348 6.487 4.233 1.084 -2.233 H21 82F 55 82F H22 H22 H 0 1 N N N -58.843 -10.232 11.403 -3.705 -3.601 -2.114 H22 82F 56 82F H23 H23 H 0 1 N N N -59.773 -18.483 4.173 3.290 -1.040 -1.293 H23 82F 57 82F H24 H24 H 0 1 N N N -58.511 -19.631 4.736 5.057 -1.109 -1.504 H24 82F 58 82F H25 H25 H 0 1 N N N -61.104 -17.588 5.937 2.368 -1.264 0.884 H25 82F 59 82F H26 H26 H 0 1 N N N -62.224 -18.972 5.704 2.906 0.424 1.054 H26 82F 60 82F H27 H27 H 0 1 N N N -62.003 -19.547 8.085 3.581 -1.903 2.907 H27 82F 61 82F H28 H28 H 0 1 N N N -60.892 -18.154 8.315 4.282 -0.273 3.043 H28 82F 62 82F H29 H29 H 0 1 N N N -63.180 -17.606 9.033 2.010 0.680 3.321 H29 82F 63 82F H30 H30 H 0 1 N N N -62.684 -16.610 7.623 1.309 -0.951 3.185 H30 82F 64 82F H31 H31 H 0 1 N N N -63.795 -18.003 7.393 2.348 -0.541 4.571 H31 82F 65 82F H32 H32 H 0 1 N N N -61.669 -20.757 5.197 4.206 -2.980 0.054 H32 82F 66 82F H33 H33 H 0 1 N N N -59.968 -21.185 4.808 4.634 -2.603 1.740 H33 82F 67 82F H34 H34 H 0 1 N N N -59.616 -21.926 7.112 6.464 -2.151 -0.659 H34 82F 68 82F H35 H35 H 0 1 N N N -61.303 -21.468 7.526 6.883 -1.912 1.054 H35 82F 69 82F H36 H36 H 0 1 N N N -61.098 -23.871 7.119 6.489 -4.322 1.486 H36 82F 70 82F H37 H37 H 0 1 N N N -62.143 -23.085 5.888 6.070 -4.561 -0.228 H37 82F 71 82F H38 H38 H 0 1 N N N -60.457 -23.542 5.474 7.726 -4.093 0.227 H38 82F 72 82F H39 H39 H 0 1 N N N -61.049 -10.630 12.475 -3.037 -2.733 -4.344 H39 82F 73 # 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 82F C17 C18 SING N N 1 82F C17 C16 SING N N 2 82F C20 C19 SING N N 3 82F C20 N5 SING N N 4 82F C18 C19 SING N N 5 82F C16 C15 SING N N 6 82F C24 N5 SING N N 7 82F C24 C25 SING N N 8 82F C19 N4 SING N N 9 82F N5 C21 SING N N 10 82F C15 N4 SING N N 11 82F C26 C25 SING N N 12 82F C21 C22 SING N N 13 82F N4 C14 SING N N 14 82F C22 C23 SING N N 15 82F C14 C13 SING N N 16 82F C13 N3 SING N N 17 82F O1 C12 DOUB N N 18 82F O C DOUB N N 19 82F N3 C12 SING N N 20 82F C12 N2 SING N N 21 82F N C SING N N 22 82F N C1 SING N N 23 82F C C11 SING N N 24 82F C1 C2 DOUB Y N 25 82F C1 C5 SING Y N 26 82F N2 C5 SING N N 27 82F N2 C6 SING N N 28 82F C2 C3 SING Y N 29 82F C5 N1 DOUB Y N 30 82F C11 C6 DOUB Y N 31 82F C11 C10 SING Y N 32 82F C6 C7 SING Y N 33 82F C3 C4 DOUB Y N 34 82F N1 C4 SING Y N 35 82F C10 C9 DOUB Y N 36 82F C7 C8 DOUB Y N 37 82F C9 C8 SING Y N 38 82F C4 H1 SING N N 39 82F C7 H2 SING N N 40 82F C8 H3 SING N N 41 82F C9 H4 SING N N 42 82F C10 H5 SING N N 43 82F N3 H6 SING N N 44 82F C13 H7 SING N N 45 82F C13 H8 SING N N 46 82F C14 H9 SING N N 47 82F C14 H10 SING N N 48 82F C15 H11 SING N N 49 82F C15 H12 SING N N 50 82F N H14 SING N N 51 82F C16 H15 SING N N 52 82F C16 H16 SING N N 53 82F C17 H17 SING N N 54 82F C17 H18 SING N N 55 82F C18 H19 SING N N 56 82F C18 H20 SING N N 57 82F C19 H21 SING N N 58 82F C2 H22 SING N N 59 82F C20 H23 SING N N 60 82F C20 H24 SING N N 61 82F C21 H25 SING N N 62 82F C21 H26 SING N N 63 82F C22 H27 SING N N 64 82F C22 H28 SING N N 65 82F C23 H29 SING N N 66 82F C23 H30 SING N N 67 82F C23 H31 SING N N 68 82F C24 H32 SING N N 69 82F C24 H33 SING N N 70 82F C25 H34 SING N N 71 82F C25 H35 SING N N 72 82F C26 H36 SING N N 73 82F C26 H37 SING N N 74 82F C26 H38 SING N N 75 82F C3 H39 SING N N 76 # 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 82F InChI InChI 1.03 "InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1" 82F InChIKey InChI 1.03 MZDYABXXPZNUCT-NRFANRHFSA-N 82F SMILES_CANONICAL CACTVS 3.385 "CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24" 82F SMILES CACTVS 3.385 "CCCN(CCC)C[CH]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24" 82F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4" 82F SMILES "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CC1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4" # 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 82F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[(2~{S})-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5~{H}-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 82F "Create component" 2017-03-24 RCSB 82F "Initial release" 2018-11-21 RCSB #