data_4TO # _chem_comp.id 4TO _chem_comp.name "(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-22 _chem_comp.pdbx_modified_date 2015-07-10 _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 491.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TO _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 4ZZH _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 4TO FBH F1 F 0 1 N N N 25.185 -59.766 1.547 -2.857 -4.503 1.350 FBH 4TO 1 4TO CBG C1 C 0 1 N N N 25.300 -58.647 2.302 -2.987 -3.957 0.068 CBG 4TO 2 4TO FBI F2 F 0 1 N N N 25.051 -58.947 3.524 -1.721 -3.634 -0.432 FBI 4TO 3 4TO FBJ F3 F 0 1 N N N 24.424 -57.781 1.940 -3.598 -4.891 -0.776 FBJ 4TO 4 4TO CBE C2 C 0 1 Y N N 26.597 -58.130 2.170 -3.833 -2.712 0.136 CBE 4TO 5 4TO CBF C3 C 0 1 Y N N 26.901 -56.833 2.577 -3.231 -1.473 0.203 CBF 4TO 6 4TO CBD C4 C 0 1 Y N N 27.598 -58.925 1.631 -5.213 -2.814 0.126 CBD 4TO 7 4TO CBC C5 C 0 1 Y N N 28.887 -58.430 1.500 -5.996 -1.675 0.187 CBC 4TO 8 4TO CBB C6 C 0 1 Y N N 29.190 -57.136 1.909 -5.404 -0.431 0.259 CBB 4TO 9 4TO CBA C7 C 0 1 Y N N 28.195 -56.325 2.449 -4.015 -0.322 0.265 CBA 4TO 10 4TO CAX C8 C 0 1 Y N N 28.495 -55.023 2.870 -3.373 1.013 0.342 CAX 4TO 11 4TO CAY C9 C 0 1 Y N N 29.731 -54.768 3.447 -4.130 2.118 0.721 CAY 4TO 12 4TO CAZ C10 C 0 1 Y N N 30.043 -53.494 3.886 -3.524 3.362 0.788 CAZ 4TO 13 4TO NAW N1 N 0 1 Y N N 27.591 -54.032 2.743 -2.082 1.136 0.055 NAW 4TO 14 4TO CAP C11 C 0 1 Y N N 27.871 -52.772 3.146 -1.470 2.306 0.112 CAP 4TO 15 4TO CAQ C12 C 0 1 Y N N 29.105 -52.485 3.734 -2.175 3.456 0.473 CAQ 4TO 16 4TO NAR N2 N 0 1 N N R 29.359 -51.240 4.140 -1.530 4.705 0.514 NAR 4TO 17 4TO CAV C13 C 0 1 N N N 28.843 -50.167 3.303 -0.137 4.495 0.994 CAV 4TO 18 4TO CAS C14 C 0 1 N N N 28.770 -50.927 5.447 -1.374 5.163 -0.893 CAS 4TO 19 4TO CAT C15 C 0 1 N N N 27.355 -50.468 5.080 -0.089 4.499 -1.423 CAT 4TO 20 4TO CAU C16 C 0 1 N N S 27.373 -50.434 3.565 0.501 3.742 -0.209 CAU 4TO 21 4TO NAO N3 N 0 1 N N N 26.981 -51.764 3.034 -0.101 2.391 -0.183 NAO 4TO 22 4TO CAM C17 C 0 1 N N N 25.737 -51.923 2.551 0.634 1.289 -0.431 CAM 4TO 23 4TO OAN O1 O 0 1 N N N 24.991 -50.954 2.562 0.092 0.205 -0.528 OAN 4TO 24 4TO NAL N4 N 0 1 N N N 25.368 -53.146 2.090 1.971 1.388 -0.572 NAL 4TO 25 4TO CAH C18 C 0 1 Y N N 24.140 -53.434 1.582 2.749 0.232 -0.701 CAH 4TO 26 4TO CAG C19 C 0 1 Y N N 23.137 -52.506 1.263 4.018 0.184 -0.146 CAG 4TO 27 4TO CAI C20 C 0 1 Y N N 23.853 -54.775 1.360 2.247 -0.871 -1.382 CAI 4TO 28 4TO CAJ C21 C 0 1 Y N N 22.628 -55.175 0.848 3.011 -2.015 -1.512 CAJ 4TO 29 4TO CAK C22 C 0 1 Y N N 21.652 -54.242 0.542 4.278 -2.071 -0.968 CAK 4TO 30 4TO CAF C23 C 0 1 Y N N 21.897 -52.893 0.747 4.789 -0.970 -0.277 CAF 4TO 31 4TO CAD C24 C 0 1 Y N N 20.945 -52.000 0.437 6.146 -1.026 0.307 CAD 4TO 32 4TO OAE O2 O 0 1 Y N N 19.714 -52.311 0.075 6.718 -0.098 1.105 OAE 4TO 33 4TO CAA C25 C 0 1 Y N N 19.041 -51.148 -0.163 7.949 -0.529 1.414 CAA 4TO 34 4TO NAB N5 N 0 1 Y N N 19.901 -50.164 0.060 8.153 -1.681 0.839 NAB 4TO 35 4TO CAC C26 C 0 1 Y N N 21.075 -50.684 0.427 7.054 -2.023 0.148 CAC 4TO 36 4TO H1 H1 H 0 1 N N N 26.124 -56.211 2.998 -2.153 -1.395 0.207 H1 4TO 37 4TO H2 H2 H 0 1 N N N 27.373 -59.932 1.313 -5.681 -3.786 0.069 H2 4TO 38 4TO H3 H3 H 0 1 N N N 29.661 -59.054 1.077 -7.073 -1.760 0.178 H3 4TO 39 4TO H4 H4 H 0 1 N N N 30.197 -56.760 1.808 -6.016 0.458 0.307 H4 4TO 40 4TO H5 H5 H 0 1 N N N 30.451 -55.566 3.554 -5.178 2.007 0.958 H5 4TO 41 4TO H6 H6 H 0 1 N N N 31.001 -53.289 4.340 -4.087 4.237 1.078 H6 4TO 42 4TO H7 H7 H 0 1 N N N 29.113 -50.290 2.244 0.364 5.448 1.168 H7 4TO 43 4TO H8 H8 H 0 1 N N N 29.160 -49.172 3.649 -0.122 3.879 1.893 H8 4TO 44 4TO H9 H9 H 0 1 N N N 28.743 -51.817 6.093 -2.232 4.847 -1.487 H9 4TO 45 4TO H10 H10 H 0 1 N N N 29.328 -50.125 5.951 -1.277 6.248 -0.924 H10 4TO 46 4TO H11 H11 H 0 1 N N N 27.146 -49.470 5.493 -0.327 3.801 -2.226 H11 4TO 47 4TO H12 H12 H 0 1 N N N 26.603 -51.181 5.448 0.611 5.256 -1.775 H12 4TO 48 4TO H13 H13 H 0 1 N N N 26.738 -49.627 3.170 1.590 3.740 -0.191 H13 4TO 49 4TO H14 H14 H 0 1 N N N 26.043 -53.883 2.127 2.394 2.261 -0.583 H14 4TO 50 4TO H15 H15 H 0 1 N N N 23.330 -51.455 1.422 4.408 1.039 0.387 H15 4TO 51 4TO H16 H16 H 0 1 N N N 24.599 -55.521 1.591 1.256 -0.834 -1.810 H16 4TO 52 4TO H17 H17 H 0 1 N N N 22.433 -56.225 0.686 2.615 -2.869 -2.042 H17 4TO 53 4TO H18 H18 H 0 1 N N N 20.701 -54.565 0.144 4.872 -2.967 -1.072 H18 4TO 54 4TO H19 H19 H 0 1 N N N 18.011 -51.049 -0.472 8.659 -0.005 2.036 H19 4TO 55 4TO H20 H20 H 0 1 N N N 21.969 -50.130 0.671 6.920 -2.923 -0.433 H20 4TO 56 # 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 4TO CAA NAB DOUB Y N 1 4TO CAA OAE SING Y N 2 4TO NAB CAC SING Y N 3 4TO OAE CAD SING Y N 4 4TO CAC CAD DOUB Y N 5 4TO CAD CAF SING N N 6 4TO CAK CAF DOUB Y N 7 4TO CAK CAJ SING Y N 8 4TO CAF CAG SING Y N 9 4TO CAJ CAI DOUB Y N 10 4TO CAG CAH DOUB Y N 11 4TO CAI CAH SING Y N 12 4TO CBC CBD DOUB Y N 13 4TO CBC CBB SING Y N 14 4TO FBH CBG SING N N 15 4TO CAH NAL SING N N 16 4TO CBD CBE SING Y N 17 4TO CBB CBA DOUB Y N 18 4TO FBJ CBG SING N N 19 4TO NAL CAM SING N N 20 4TO CBE CBG SING N N 21 4TO CBE CBF DOUB Y N 22 4TO CBG FBI SING N N 23 4TO CBA CBF SING Y N 24 4TO CBA CAX SING N N 25 4TO CAM OAN DOUB N N 26 4TO CAM NAO SING N N 27 4TO NAW CAX DOUB Y N 28 4TO NAW CAP SING Y N 29 4TO CAX CAY SING Y N 30 4TO NAO CAP SING N N 31 4TO NAO CAU SING N N 32 4TO CAP CAQ DOUB Y N 33 4TO CAV CAU SING N N 34 4TO CAV NAR SING N N 35 4TO CAY CAZ DOUB Y N 36 4TO CAU CAT SING N N 37 4TO CAQ CAZ SING Y N 38 4TO CAQ NAR SING N N 39 4TO NAR CAS SING N N 40 4TO CAT CAS SING N N 41 4TO CBF H1 SING N N 42 4TO CBD H2 SING N N 43 4TO CBC H3 SING N N 44 4TO CBB H4 SING N N 45 4TO CAY H5 SING N N 46 4TO CAZ H6 SING N N 47 4TO CAV H7 SING N N 48 4TO CAV H8 SING N N 49 4TO CAS H9 SING N N 50 4TO CAS H10 SING N N 51 4TO CAT H11 SING N N 52 4TO CAT H12 SING N N 53 4TO CAU H13 SING N N 54 4TO NAL H14 SING N N 55 4TO CAG H15 SING N N 56 4TO CAI H16 SING N N 57 4TO CAJ H17 SING N N 58 4TO CAK H18 SING N N 59 4TO CAA H19 SING N N 60 4TO CAC H20 SING N N 61 # 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 4TO SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4CN3CC4)C(=O)Nc5cc(ccc5)c6ocnc6" 4TO InChI InChI 1.03 "InChI=1S/C26H20F3N5O2/c27-26(28,29)18-5-1-3-16(11-18)21-7-8-22-24(32-21)34(20-9-10-33(22)14-20)25(35)31-19-6-2-4-17(12-19)23-13-30-15-36-23/h1-8,11-13,15,20H,9-10,14H2,(H,31,35)/t20-/m0/s1" 4TO InChIKey InChI 1.03 DNDUUAHYXRIMOM-FQEVSTJZSA-N 4TO SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2ccc3[N@@]4CC[C@@H](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2" 4TO SMILES CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2ccc3[N]4CC[CH](C4)N(C(=O)Nc5cccc(c5)c6ocnc6)c3n2" 4TO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C(F)(F)F)c2ccc3c(n2)N([C@H]4CC[N@@]3C4)C(=O)Nc5cccc(c5)c6cnco6" 4TO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C(F)(F)F)c2ccc3c(n2)N(C4CCN3C4)C(=O)Nc5cccc(c5)c6cnco6" # 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 4TO "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-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 4TO "Create component" 2015-05-22 RCSB 4TO "Initial release" 2015-07-15 RCSB #