data_K8T # _chem_comp.id K8T _chem_comp.name "2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2020-03-06 _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 348.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8T _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 6RLY _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 K8T N N1 N 0 1 N N N 7.897 28.926 5.877 5.103 0.535 -0.156 N K8T 1 K8T CA C1 C 0 1 N N N 7.261 27.732 5.436 4.082 1.355 0.501 CA K8T 2 K8T C C2 C 0 1 N N N 8.090 26.631 4.672 2.715 0.807 0.181 C K8T 3 K8T O O1 O 0 1 N N N 9.313 26.451 4.645 2.605 -0.171 -0.527 O K8T 4 K8T OAY O2 O 0 1 N N N 8.668 29.356 3.816 5.236 -0.804 1.615 OAY K8T 5 K8T CAT C3 C 0 1 N N N 8.565 29.717 4.994 5.617 -0.530 0.488 CAT K8T 6 K8T CAU C4 C 0 1 N N N 9.138 30.928 5.452 6.597 -1.327 -0.140 CAU K8T 7 K8T OAZ O3 O 0 1 N N N 9.847 31.688 4.545 7.122 -2.405 0.503 OAZ K8T 8 K8T CAO C5 C 0 1 N N N 8.978 31.316 6.804 7.011 -1.005 -1.401 CAO K8T 9 K8T CAR C6 C 0 1 N N N 8.262 30.510 7.716 6.453 0.111 -2.042 CAR K8T 10 K8T CAS C7 C 0 1 N N N 7.697 29.318 7.247 5.516 0.855 -1.411 CAS K8T 11 K8T NAV N2 N 0 1 N N N 7.192 25.796 4.120 1.615 1.405 0.680 NAV K8T 12 K8T CAN C8 C 0 1 N N N 7.432 24.503 3.509 0.287 0.873 0.369 CAN K8T 13 K8T CAM C9 C 0 1 N N N 7.157 23.627 4.721 -0.780 1.729 1.055 CAM K8T 14 K8T CAJ C10 C 0 1 Y N N 5.774 23.501 5.123 -2.147 1.181 0.734 CAJ K8T 15 K8T CAK C11 C 0 1 Y N N 4.620 24.127 4.611 -2.825 1.632 -0.383 CAK K8T 16 K8T CAL C12 C 0 1 Y N N 3.350 23.885 5.157 -4.077 1.134 -0.682 CAL K8T 17 K8T CAI C13 C 0 1 Y N N 5.573 22.669 6.218 -2.715 0.225 1.556 CAI K8T 18 K8T CAH C14 C 0 1 Y N N 4.323 22.415 6.751 -3.967 -0.281 1.267 CAH K8T 19 K8T CAG C15 C 0 1 Y N N 3.176 23.026 6.254 -4.657 0.174 0.145 CAG K8T 20 K8T CAF C16 C 0 1 Y N N 1.931 22.749 6.872 -6.003 -0.365 -0.170 CAF K8T 21 K8T CAA C17 C 0 1 Y N N 1.881 22.341 8.204 -6.583 -1.325 0.657 CAA K8T 22 K8T CAB C18 C 0 1 Y N N 0.678 22.035 8.836 -7.835 -1.823 0.359 CAB K8T 23 K8T CAC C19 C 0 1 Y N N -0.535 22.155 8.172 -8.514 -1.371 -0.758 CAC K8T 24 K8T CAD C20 C 0 1 Y N N -0.517 22.589 6.850 -7.943 -0.418 -1.583 CAD K8T 25 K8T CAE C21 C 0 1 Y N N 0.704 22.888 6.208 -6.694 0.090 -1.291 CAE K8T 26 K8T H1 H1 H 0 1 N N N 6.445 28.037 4.765 4.238 1.334 1.580 H1 K8T 27 K8T H2 H2 H 0 1 N N N 6.840 27.248 6.330 4.155 2.382 0.143 H2 K8T 28 K8T H3 H3 H 0 1 N N N 9.835 31.262 3.696 7.785 -2.885 -0.012 H3 K8T 29 K8T H4 H4 H 0 1 N N N 9.411 32.245 7.144 7.760 -1.603 -1.900 H4 K8T 30 K8T H5 H5 H 0 1 N N N 8.153 30.806 8.749 6.772 0.377 -3.039 H5 K8T 31 K8T H6 H6 H 0 1 N N N 7.114 28.696 7.910 5.088 1.711 -1.912 H6 K8T 32 K8T H7 H7 H 0 1 N N N 6.241 26.105 4.132 1.704 2.188 1.246 H7 K8T 33 K8T H8 H8 H 0 1 N N N 6.735 24.299 2.683 0.131 0.893 -0.710 H8 K8T 34 K8T H9 H9 H 0 1 N N N 8.466 24.400 3.149 0.214 -0.154 0.727 H9 K8T 35 K8T H10 H10 H 0 1 N N N 7.534 22.618 4.497 -0.624 1.708 2.133 H10 K8T 36 K8T H11 H11 H 0 1 N N N 7.716 24.047 5.571 -0.707 2.756 0.697 H11 K8T 37 K8T H12 H12 H 0 1 N N N 4.715 24.809 3.779 -2.375 2.377 -1.023 H12 K8T 38 K8T H13 H13 H 0 1 N N N 2.488 24.370 4.724 -4.606 1.487 -1.554 H13 K8T 39 K8T H14 H14 H 0 1 N N N 6.433 22.200 6.673 -2.179 -0.127 2.425 H14 K8T 40 K8T H15 H15 H 0 1 N N N 4.234 21.723 7.576 -4.410 -1.027 1.909 H15 K8T 41 K8T H16 H16 H 0 1 N N N 2.802 22.260 8.762 -6.054 -1.679 1.529 H16 K8T 42 K8T H17 H17 H 0 1 N N N 0.689 21.698 9.862 -8.286 -2.567 0.999 H17 K8T 43 K8T H18 H18 H 0 1 N N N -1.465 21.918 8.667 -9.494 -1.763 -0.988 H18 K8T 44 K8T H19 H19 H 0 1 N N N -1.446 22.698 6.310 -8.477 -0.069 -2.454 H19 K8T 45 K8T H20 H20 H 0 1 N N N 0.693 23.231 5.184 -6.249 0.834 -1.936 H20 K8T 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 K8T CAN NAV SING N N 1 K8T CAN CAM SING N N 2 K8T OAY CAT DOUB N N 3 K8T NAV C SING N N 4 K8T OAZ CAU SING N N 5 K8T CAK CAJ DOUB Y N 6 K8T CAK CAL SING Y N 7 K8T O C DOUB N N 8 K8T C CA SING N N 9 K8T CAM CAJ SING N N 10 K8T CAT CAU SING N N 11 K8T CAT N SING N N 12 K8T CAJ CAI SING Y N 13 K8T CAL CAG DOUB Y N 14 K8T CA N SING N N 15 K8T CAU CAO DOUB N N 16 K8T N CAS SING N N 17 K8T CAE CAD DOUB Y N 18 K8T CAE CAF SING Y N 19 K8T CAI CAH DOUB Y N 20 K8T CAG CAH SING Y N 21 K8T CAG CAF SING N N 22 K8T CAO CAR SING N N 23 K8T CAD CAC SING Y N 24 K8T CAF CAA DOUB Y N 25 K8T CAS CAR DOUB N N 26 K8T CAC CAB DOUB Y N 27 K8T CAA CAB SING Y N 28 K8T CA H1 SING N N 29 K8T CA H2 SING N N 30 K8T OAZ H3 SING N N 31 K8T CAO H4 SING N N 32 K8T CAR H5 SING N N 33 K8T CAS H6 SING N N 34 K8T NAV H7 SING N N 35 K8T CAN H8 SING N N 36 K8T CAN H9 SING N N 37 K8T CAM H10 SING N N 38 K8T CAM H11 SING N N 39 K8T CAK H12 SING N N 40 K8T CAL H13 SING N N 41 K8T CAI H14 SING N N 42 K8T CAH H15 SING N N 43 K8T CAA H16 SING N N 44 K8T CAB H17 SING N N 45 K8T CAC H18 SING N N 46 K8T CAD H19 SING N N 47 K8T CAE H20 SING N N 48 # # 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 K8T InChI InChI 1.03 "InChI=1S/C21H20N2O3/c24-19-7-4-14-23(21(19)26)15-20(25)22-13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14,24H,12-13,15H2,(H,22,25)" K8T InChIKey InChI 1.03 XKRQSRFKBWMVSU-UHFFFAOYSA-N K8T SMILES_CANONICAL CACTVS 3.385 "OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O" K8T SMILES CACTVS 3.385 "OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O" K8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3=O)O" K8T SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3=O)O" # _pdbx_chem_comp_identifier.comp_id K8T _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 "2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K8T "Create component" 2019-05-03 EBI K8T "Initial release" 2020-03-11 RCSB ##