data_4OR # _chem_comp.id 4OR _chem_comp.name "(S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 Cl F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-29 _chem_comp.pdbx_modified_date 2015-06-19 _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 457.971 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OR _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 4ZJJ _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 4OR C1 C1 C 0 1 N N N 13.403 46.481 47.104 4.485 0.702 -2.162 C1 4OR 1 4OR C2 C2 C 0 1 Y N N 11.340 45.320 46.294 3.328 1.693 -0.187 C2 4OR 2 4OR C3 C3 C 0 1 Y N N 10.848 45.104 47.584 4.247 2.627 0.260 C3 4OR 3 4OR C11 C4 C 0 1 N N N 14.105 44.773 39.749 -3.464 -0.401 -2.080 C11 4OR 4 4OR C12 C5 C 0 1 N N N 13.124 43.560 41.605 -2.116 0.074 -0.161 C12 4OR 5 4OR C13 C6 C 0 1 N N N 15.601 43.564 41.355 -4.609 0.043 0.111 C13 4OR 6 4OR C14 C7 C 0 1 N N N 18.149 43.683 40.810 -7.031 0.010 0.368 C14 4OR 7 4OR C15 C8 C 0 1 N N N 18.537 44.262 42.163 -7.090 1.420 0.960 C15 4OR 8 4OR C16 C9 C 0 1 N N N 18.978 44.330 39.712 -7.000 -1.018 1.501 C16 4OR 9 4OR C17 C10 C 0 1 N N N 18.394 42.186 40.803 -8.266 -0.229 -0.504 C17 4OR 10 4OR C18 C11 C 0 1 Y N N 11.607 47.204 43.907 2.249 -1.114 -0.056 C18 4OR 11 4OR C19 C12 C 0 1 Y N N 11.113 48.291 43.182 2.036 -2.345 0.568 C19 4OR 12 4OR C20 C13 C 0 1 Y N N 11.048 49.537 43.769 3.110 -3.152 0.888 C20 4OR 13 4OR C21 C14 C 0 1 Y N N 11.470 49.746 45.065 4.401 -2.749 0.593 C21 4OR 14 4OR C22 C15 C 0 1 Y N N 11.972 48.676 45.794 4.627 -1.527 -0.014 C22 4OR 15 4OR C23 C16 C 0 1 Y N N 12.029 47.393 45.242 3.560 -0.702 -0.328 C23 4OR 16 4OR CL CL1 CL 0 0 N N N 10.385 50.869 42.856 2.839 -4.681 1.665 CL 4OR 17 4OR N N1 N 0 1 N N N 12.387 46.277 46.062 3.786 0.561 -0.882 N 4OR 18 4OR C C17 C 0 1 N N N 14.333 45.300 47.282 3.468 0.670 -3.305 C 4OR 19 4OR C8 C18 C 0 1 N N N 11.612 45.851 43.295 1.103 -0.284 -0.453 C8 4OR 20 4OR N1 N2 N 0 1 N N N 11.213 44.728 43.886 1.030 0.998 -0.386 N1 4OR 21 4OR C7 C19 C 0 1 Y N N 10.718 44.680 45.203 1.969 1.865 0.087 C7 4OR 22 4OR C6 C20 C 0 1 Y N N 9.581 43.894 45.418 1.558 2.960 0.851 C6 4OR 23 4OR C5 C21 C 0 1 Y N N 9.130 43.734 46.704 2.487 3.881 1.301 C5 4OR 24 4OR F F1 F 0 1 N N N 8.038 42.941 46.909 2.084 4.939 2.038 F 4OR 25 4OR C4 C22 C 0 1 Y N N 9.738 44.307 47.794 3.827 3.721 0.998 C4 4OR 26 4OR N2 N3 N 0 1 N N N 12.071 45.804 42.011 0.000 -0.944 -0.945 N2 4OR 27 4OR C9 C23 C 0 1 N N S 12.137 44.631 41.137 -1.181 -0.185 -1.362 C9 4OR 28 4OR N3 N4 N 0 1 N N N 14.360 43.927 40.925 -3.497 -0.083 -0.641 N3 4OR 29 4OR C10 C24 C 0 1 N N N 12.590 44.957 39.751 -2.068 -1.029 -2.316 C10 4OR 30 4OR O O1 O 0 1 N N N 15.763 42.937 42.397 -4.516 0.308 1.293 O 4OR 31 4OR N4 N5 N 0 1 N N N 16.715 43.943 40.551 -5.823 -0.127 -0.449 N4 4OR 32 4OR H1 H1 H 0 1 N N N 14.006 47.361 46.835 5.022 1.650 -2.180 H1 4OR 33 4OR H2 H2 H 0 1 N N N 12.890 46.667 48.059 5.192 -0.119 -2.282 H2 4OR 34 4OR H3 H3 H 0 1 N N N 11.341 45.565 48.427 5.296 2.502 0.033 H3 4OR 35 4OR H4 H4 H 0 1 N N N 14.437 44.273 38.827 -4.248 -1.116 -2.329 H4 4OR 36 4OR H5 H5 H 0 1 N N N 14.617 45.742 39.845 -3.576 0.507 -2.672 H5 4OR 37 4OR H6 H6 H 0 1 N N N 12.790 42.557 41.302 -1.913 -0.648 0.629 H6 4OR 38 4OR H7 H7 H 0 1 N N N 13.251 43.590 42.697 -1.965 1.087 0.214 H7 4OR 39 4OR H8 H8 H 0 1 N N N 17.933 43.789 42.952 -6.210 1.590 1.581 H8 4OR 40 4OR H9 H9 H 0 1 N N N 19.603 44.069 42.352 -7.112 2.152 0.153 H9 4OR 41 4OR H10 H10 H 0 1 N N N 18.355 45.347 42.163 -7.989 1.522 1.567 H10 4OR 42 4OR H11 H11 H 0 1 N N N 20.046 44.141 39.898 -7.899 -0.916 2.109 H11 4OR 43 4OR H12 H12 H 0 1 N N N 18.694 43.903 38.739 -6.958 -2.022 1.079 H12 4OR 44 4OR H13 H13 H 0 1 N N N 18.794 45.414 39.704 -6.121 -0.847 2.122 H13 4OR 45 4OR H14 H14 H 0 1 N N N 17.796 41.712 41.596 -8.288 0.503 -1.311 H14 4OR 46 4OR H15 H15 H 0 1 N N N 18.102 41.771 39.827 -8.224 -1.233 -0.925 H15 4OR 47 4OR H16 H16 H 0 1 N N N 19.461 41.988 40.981 -9.165 -0.127 0.104 H16 4OR 48 4OR H17 H17 H 0 1 N N N 10.782 48.156 42.163 1.031 -2.666 0.802 H17 4OR 49 4OR H18 H18 H 0 1 N N N 11.411 50.729 45.507 5.235 -3.391 0.837 H18 4OR 50 4OR H19 H19 H 0 1 N N N 12.324 48.837 46.802 5.636 -1.216 -0.242 H19 4OR 51 4OR H20 H20 H 0 1 N N N 15.063 45.523 48.074 2.761 1.491 -3.185 H20 4OR 52 4OR H21 H21 H 0 1 N N N 13.748 44.412 47.563 3.988 0.775 -4.257 H21 4OR 53 4OR H22 H22 H 0 1 N N N 14.864 45.106 46.338 2.931 -0.278 -3.287 H22 4OR 54 4OR H23 H23 H 0 1 N N N 9.070 43.424 44.591 0.512 3.088 1.090 H23 4OR 55 4OR H24 H24 H 0 1 N N N 9.358 44.139 48.791 4.547 4.451 1.337 H24 4OR 56 4OR H25 H25 H 0 1 N N N 12.399 46.666 41.624 0.005 -1.911 -1.015 H25 4OR 57 4OR H26 H26 H 0 1 N N N 11.139 44.173 41.079 -0.889 0.754 -1.832 H26 4OR 58 4OR H27 H27 H 0 1 N N N 12.331 45.996 39.499 -2.058 -2.080 -2.030 H27 4OR 59 4OR H28 H28 H 0 1 N N N 12.121 44.276 39.026 -1.753 -0.905 -3.352 H28 4OR 60 4OR H29 H29 H 0 1 N N N 16.503 44.444 39.712 -5.897 -0.339 -1.393 H29 4OR 61 # 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 4OR C16 C14 SING N N 1 4OR C11 C10 SING N N 2 4OR C11 N3 SING N N 3 4OR C10 C9 SING N N 4 4OR N4 C14 SING N N 5 4OR N4 C13 SING N N 6 4OR C17 C14 SING N N 7 4OR C14 C15 SING N N 8 4OR N3 C13 SING N N 9 4OR N3 C12 SING N N 10 4OR C9 C12 SING N N 11 4OR C9 N2 SING N N 12 4OR C13 O DOUB N N 13 4OR N2 C8 SING N N 14 4OR CL C20 SING N N 15 4OR C19 C20 DOUB Y N 16 4OR C19 C18 SING Y N 17 4OR C8 N1 DOUB N N 18 4OR C8 C18 SING N N 19 4OR C20 C21 SING Y N 20 4OR N1 C7 SING N N 21 4OR C18 C23 DOUB Y N 22 4OR C21 C22 DOUB Y N 23 4OR C7 C6 DOUB Y N 24 4OR C7 C2 SING Y N 25 4OR C23 C22 SING Y N 26 4OR C23 N SING N N 27 4OR C6 C5 SING Y N 28 4OR N C2 SING N N 29 4OR N C1 SING N N 30 4OR C2 C3 DOUB Y N 31 4OR C5 F SING N N 32 4OR C5 C4 DOUB Y N 33 4OR C1 C SING N N 34 4OR C3 C4 SING Y N 35 4OR C1 H1 SING N N 36 4OR C1 H2 SING N N 37 4OR C3 H3 SING N N 38 4OR C11 H4 SING N N 39 4OR C11 H5 SING N N 40 4OR C12 H6 SING N N 41 4OR C12 H7 SING N N 42 4OR C15 H8 SING N N 43 4OR C15 H9 SING N N 44 4OR C15 H10 SING N N 45 4OR C16 H11 SING N N 46 4OR C16 H12 SING N N 47 4OR C16 H13 SING N N 48 4OR C17 H14 SING N N 49 4OR C17 H15 SING N N 50 4OR C17 H16 SING N N 51 4OR C19 H17 SING N N 52 4OR C21 H18 SING N N 53 4OR C22 H19 SING N N 54 4OR C H20 SING N N 55 4OR C H21 SING N N 56 4OR C H22 SING N N 57 4OR C6 H23 SING N N 58 4OR C4 H24 SING N N 59 4OR N2 H25 SING N N 60 4OR C9 H26 SING N N 61 4OR C10 H27 SING N N 62 4OR C10 H28 SING N N 63 4OR N4 H29 SING N N 64 # 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 4OR SMILES ACDLabs 12.01 "C(C)N3c1ccc(cc1N=C(c2c3ccc(c2)Cl)NC4CN(CC4)C(=O)NC(C)(C)C)F" 4OR InChI InChI 1.03 "InChI=1S/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/m0/s1" 4OR InChIKey InChI 1.03 NIVBGOGCJSMNMG-KRWDZBQOSA-N 4OR SMILES_CANONICAL CACTVS 3.385 "CCN1c2ccc(F)cc2N=C(N[C@H]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14" 4OR SMILES CACTVS 3.385 "CCN1c2ccc(F)cc2N=C(N[CH]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14" 4OR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N[C@H]4CCN(C4)C(=O)NC(C)(C)C)Cl" 4OR SMILES "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)NC4CCN(C4)C(=O)NC(C)(C)C)Cl" # 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 4OR "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N-tert-butyl-3-[(2-chloro-5-ethyl-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino]pyrrolidine-1-carboxamide" 4OR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-N-tert-butyl-3-[(8-chloranyl-11-ethyl-3-fluoranyl-benzo[b][1,4]benzodiazepin-6-yl)amino]pyrrolidine-1-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 4OR "Create component" 2015-04-29 EBI 4OR "Initial release" 2015-06-24 RCSB #