data_K8K # _chem_comp.id K8K _chem_comp.name "~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-02 _chem_comp.pdbx_modified_date 2019-06-28 _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 397.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8K _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 6RLN _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 K8K C10 C1 C 0 1 N N S 7.453 -10.581 1.714 -1.537 0.308 0.597 C10 K8K 1 K8K C13 C2 C 0 1 Y N N 8.361 -8.658 -0.211 -4.249 0.824 0.847 C13 K8K 2 K8K C21 C3 C 0 1 Y N N 3.597 -14.130 4.566 3.872 -1.436 0.580 C21 K8K 3 K8K C22 C4 C 0 1 N N N 2.350 -14.772 5.044 5.170 -1.149 1.292 C22 K8K 4 K8K C24 C5 C 0 1 Y N N 0.993 -13.106 6.372 6.812 -0.413 -0.448 C24 K8K 5 K8K C26 C6 C 0 1 Y N N -0.965 -12.058 5.467 7.303 1.904 -0.799 C26 K8K 6 K8K C28 C7 C 0 1 Y N N 0.296 -13.615 4.144 5.719 1.257 0.875 C28 K8K 7 K8K N19 N1 N 0 1 Y N N 5.696 -13.473 4.348 2.467 -2.297 -0.745 N19 K8K 8 K8K N20 N2 N 0 1 Y N N 4.811 -14.256 5.095 3.699 -2.322 -0.368 N20 K8K 9 K8K C18 C8 C 0 1 Y N N 4.979 -12.889 3.395 1.822 -1.363 -0.011 C18 K8K 10 K8K C11 C9 C 0 1 N N N 7.119 -9.114 2.021 -2.009 0.867 1.939 C11 K8K 11 K8K F01 F1 F 0 1 N N N 7.976 -8.028 -3.731 -7.195 -1.283 1.065 F01 K8K 12 K8K C16 C10 C 0 1 N N N 5.496 -11.955 2.341 0.392 -1.003 -0.109 C16 K8K 13 K8K F05 F2 F 0 1 N N N 10.655 -11.168 -1.531 -4.671 0.108 -2.695 F05 K8K 14 K8K C25 C11 C 0 1 Y N N -0.074 -12.230 6.507 7.501 0.575 -1.126 C25 K8K 15 K8K N07 N3 N 0 1 N N N 9.738 -10.382 0.887 -2.930 1.512 -1.049 N07 K8K 16 K8K C27 C12 C 0 1 Y N N -0.778 -12.748 4.283 6.416 2.244 0.205 C27 K8K 17 K8K C06 C13 C 0 1 Y N N 9.395 -9.614 -0.251 -4.027 0.813 -0.522 C06 K8K 18 K8K C12 C14 C 0 1 N N N 7.843 -8.119 1.110 -3.333 1.610 1.747 C12 K8K 19 K8K C04 C15 C 0 1 Y N N 9.765 -10.149 -1.478 -4.880 0.108 -1.361 C04 K8K 20 K8K C03 C16 C 0 1 Y N N 9.335 -9.604 -2.667 -5.945 -0.595 -0.825 C03 K8K 21 K8K O09 O1 O 0 1 N N N 9.362 -11.581 2.777 -0.772 1.984 -0.872 O09 K8K 22 K8K C14 C17 C 0 1 Y N N 7.924 -8.077 -1.404 -5.311 0.118 1.379 C14 K8K 23 K8K C02 C18 C 0 1 Y N N 8.428 -8.572 -2.583 -6.158 -0.592 0.544 C02 K8K 24 K8K N15 N4 N 0 1 N N N 6.729 -11.487 2.588 -0.119 -0.049 0.694 N15 K8K 25 K8K O17 O2 O 0 1 N N N 4.817 -11.669 1.351 -0.323 -1.568 -0.913 O17 K8K 26 K8K N29 N5 N 0 1 Y N N 3.695 -13.290 3.523 2.710 -0.835 0.813 N29 K8K 27 K8K C23 C19 C 0 1 Y N N 1.189 -13.815 5.191 5.921 -0.072 0.553 C23 K8K 28 K8K C08 C20 C 0 1 N N N 8.938 -10.892 1.851 -1.718 1.327 -0.493 C08 K8K 29 K8K H1 H1 H 0 1 N N N 7.160 -10.782 0.673 -2.116 -0.584 0.356 H1 K8K 30 K8K H2 H2 H 0 1 N N N 2.065 -15.555 4.325 4.961 -0.815 2.308 H2 K8K 31 K8K H3 H3 H 0 1 N N N 2.549 -15.229 6.025 5.774 -2.056 1.324 H3 K8K 32 K8K H4 H4 H 0 1 N N N 1.680 -13.239 7.194 6.966 -1.451 -0.703 H4 K8K 33 K8K H5 H5 H 0 1 N N N -1.805 -11.388 5.577 7.842 2.676 -1.329 H5 K8K 34 K8K H6 H6 H 0 1 N N N 0.440 -14.141 3.212 5.026 1.523 1.659 H6 K8K 35 K8K H7 H7 H 0 1 N N N 6.679 -13.372 4.502 2.071 -2.853 -1.434 H7 K8K 36 K8K H8 H8 H 0 1 N N N 7.403 -8.903 3.062 -2.151 0.048 2.644 H8 K8K 37 K8K H9 H9 H 0 1 N N N 6.035 -8.971 1.901 -1.260 1.556 2.329 H9 K8K 38 K8K H10 H10 H 0 1 N N N -0.208 -11.681 7.428 8.194 0.309 -1.911 H10 K8K 39 K8K H11 H11 H 0 1 N N N 10.713 -10.576 0.994 -3.042 2.116 -1.799 H11 K8K 40 K8K H12 H12 H 0 1 N N N -1.470 -12.612 3.465 6.258 3.283 0.456 H12 K8K 41 K8K H13 H13 H 0 1 N N N 8.703 -7.721 1.668 -3.138 2.585 1.299 H13 K8K 42 K8K H14 H14 H 0 1 N N N 7.142 -7.302 0.885 -3.812 1.751 2.716 H14 K8K 43 K8K H15 H15 H 0 1 N N N 9.692 -9.968 -3.619 -6.610 -1.145 -1.473 H15 K8K 44 K8K H16 H16 H 0 1 N N N 7.213 -7.264 -1.400 -5.480 0.119 2.445 H16 K8K 45 K8K H17 H17 H 0 1 N N N 7.180 -11.782 3.431 0.451 0.402 1.336 H17 K8K 46 # # 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 K8K F01 C02 SING N N 1 K8K C03 C02 DOUB Y N 2 K8K C03 C04 SING Y N 3 K8K C02 C14 SING Y N 4 K8K F05 C04 SING N N 5 K8K C04 C06 DOUB Y N 6 K8K C14 C13 DOUB Y N 7 K8K C06 C13 SING Y N 8 K8K C06 N07 SING N N 9 K8K C13 C12 SING N N 10 K8K N07 C08 SING N N 11 K8K C12 C11 SING N N 12 K8K O17 C16 DOUB N N 13 K8K C10 C08 SING N N 14 K8K C10 C11 SING N N 15 K8K C10 N15 SING N N 16 K8K C08 O09 DOUB N N 17 K8K C16 N15 SING N N 18 K8K C16 C18 SING N N 19 K8K C18 N29 DOUB Y N 20 K8K C18 N19 SING Y N 21 K8K N29 C21 SING Y N 22 K8K C28 C27 DOUB Y N 23 K8K C28 C23 SING Y N 24 K8K C27 C26 SING Y N 25 K8K N19 N20 SING Y N 26 K8K C21 C22 SING N N 27 K8K C21 N20 DOUB Y N 28 K8K C22 C23 SING N N 29 K8K C23 C24 DOUB Y N 30 K8K C26 C25 DOUB Y N 31 K8K C24 C25 SING Y N 32 K8K C10 H1 SING N N 33 K8K C22 H2 SING N N 34 K8K C22 H3 SING N N 35 K8K C24 H4 SING N N 36 K8K C26 H5 SING N N 37 K8K C28 H6 SING N N 38 K8K N19 H7 SING N N 39 K8K C11 H8 SING N N 40 K8K C11 H9 SING N N 41 K8K C25 H10 SING N N 42 K8K N07 H11 SING N N 43 K8K C27 H12 SING N N 44 K8K C12 H13 SING N N 45 K8K C12 H14 SING N N 46 K8K C03 H15 SING N N 47 K8K C14 H16 SING N N 48 K8K N15 H17 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 K8K InChI InChI 1.03 "InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1" K8K InChIKey InChI 1.03 ATQAGKAMBISZQM-HNNXBMFYSA-N K8K SMILES_CANONICAL CACTVS 3.385 "Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3" K8K SMILES CACTVS 3.385 "Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3" K8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4cc(cc(c4NC3=O)F)F" K8K SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2nc([nH]n2)C(=O)NC3CCc4cc(cc(c4NC3=O)F)F" # _pdbx_chem_comp_identifier.comp_id K8K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-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 K8K "Create component" 2019-05-02 EBI K8K "Initial release" 2019-07-03 RCSB ##