data_9N5 # _chem_comp.id 9N5 _chem_comp.name "(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-08 _chem_comp.pdbx_modified_date 2017-06-30 _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 355.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9N5 _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 5O7A _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 9N5 CAA C1 C 0 1 Y N N 17.341 64.222 35.195 5.184 0.950 0.249 CAA 9N5 1 9N5 CAB C2 C 0 1 Y N N 18.443 63.738 34.499 6.392 0.348 -0.079 CAB 9N5 2 9N5 CAC C3 C 0 1 Y N N 19.349 62.933 35.156 6.394 -0.943 -0.635 CAC 9N5 3 9N5 CAE C4 C 0 1 Y N N 18.118 63.086 37.167 4.087 -1.066 -0.566 CAE 9N5 4 9N5 CAF C5 C 0 1 Y N N 17.201 63.882 36.534 4.002 0.230 0.004 CAF 9N5 5 9N5 CAG C6 C 0 1 Y N N 17.969 62.748 38.503 2.904 -1.785 -0.810 CAG 9N5 6 9N5 CAH C7 C 0 1 Y N N 16.895 63.210 39.226 1.700 -1.234 -0.499 CAH 9N5 7 9N5 CAI C8 C 0 1 Y N N 15.955 64.017 38.594 1.615 0.043 0.064 CAI 9N5 8 9N5 CAJ C9 C 0 1 Y N N 16.131 64.352 37.250 2.743 0.771 0.315 CAJ 9N5 9 9N5 CAK C10 C 0 1 N N N 18.684 64.018 33.160 7.627 1.037 0.149 CAK 9N5 10 9N5 CAL C11 C 0 1 N N N 18.878 64.230 32.122 8.639 1.602 0.336 CAL 9N5 11 9N5 CAN C12 C 0 1 N N R 13.893 65.302 38.813 -0.733 -0.295 0.214 CAN 9N5 12 9N5 CAO C13 C 0 1 N N N 13.478 66.282 39.869 -1.955 0.529 -0.100 CAO 9N5 13 9N5 CAQ C14 C 0 1 N N N 11.563 64.693 38.639 0.042 -2.016 1.691 CAQ 9N5 14 9N5 CAT C15 C 0 1 N N N 14.035 67.141 42.078 -4.360 0.908 -0.014 CAT 9N5 15 9N5 CAU C16 C 0 1 N N N 15.174 66.867 43.042 -5.585 0.218 0.530 CAU 9N5 16 9N5 CAX C17 C 0 1 N N N 17.127 64.134 43.621 -8.645 -1.117 -0.748 CAX 9N5 17 9N5 CAY C18 C 0 1 N N N 12.733 66.835 42.800 -4.494 1.064 -1.530 CAY 9N5 18 9N5 CAZ C19 C 0 1 N N N 14.085 68.618 41.704 -4.224 2.288 0.631 CAZ 9N5 19 9N5 NAD N1 N 0 1 Y N N 19.168 62.632 36.491 5.281 -1.595 -0.855 NAD 9N5 20 9N5 NAS N2 N 0 1 N N N 14.265 66.246 40.931 -3.173 0.106 0.292 NAS 9N5 21 9N5 NAV N3 N 0 1 N N N 15.555 65.607 43.218 -6.526 -0.133 -0.263 NAV 9N5 22 9N5 OAM O1 O 0 1 N N N 14.920 64.472 39.347 0.397 0.566 0.364 OAM 9N5 23 9N5 OAP O2 O 0 1 N N N 12.904 64.326 38.535 -0.946 -1.017 1.429 OAP 9N5 24 9N5 OAR O3 O 0 1 N N N 12.528 67.017 39.685 -1.842 1.574 -0.706 OAR 9N5 25 9N5 OAW O4 O 0 1 N N N 16.521 65.354 44.037 -7.677 -0.781 0.248 OAW 9N5 26 9N5 HAA H1 H 0 1 N N N 16.610 64.848 34.705 5.154 1.939 0.682 HAA 9N5 27 9N5 HAC H2 H 0 1 N N N 20.202 62.537 34.625 7.336 -1.407 -0.889 HAC 9N5 28 9N5 HAG H3 H 0 1 N N N 18.703 62.116 38.980 2.951 -2.773 -1.244 HAG 9N5 29 9N5 HAH H4 H 0 1 N N N 16.783 62.950 40.268 0.795 -1.792 -0.690 HAH 9N5 30 9N5 HAJ H5 H 0 1 N N N 15.410 64.994 36.765 2.668 1.757 0.750 HAJ 9N5 31 9N5 HAL H6 H 0 1 N N N 19.069 64.439 31.100 9.544 2.108 0.503 HAL 9N5 32 9N5 HAN H7 H 0 1 N N N 14.221 65.826 37.903 -0.550 -0.998 -0.599 HAN 9N5 33 9N5 HAQ H8 H 0 1 N N N 10.926 63.830 38.393 0.010 -2.774 0.909 HAQ 9N5 34 9N5 HAR H9 H 0 1 N N N 11.352 65.023 39.667 1.029 -1.555 1.710 HAR 9N5 35 9N5 HAS H10 H 0 1 N N N 11.353 65.515 37.939 -0.160 -2.482 2.656 HAS 9N5 36 9N5 HAU H11 H 0 1 N N N 15.661 67.673 43.570 -5.669 0.021 1.588 HAU 9N5 37 9N5 HAX H12 H 0 1 N N N 17.957 63.887 44.299 -8.196 -1.788 -1.480 HAX 9N5 38 9N5 HAY H13 H 0 1 N N N 16.380 63.327 43.646 -9.496 -1.609 -0.277 HAY 9N5 39 9N5 HAZ H14 H 0 1 N N N 17.511 64.246 42.596 -8.982 -0.208 -1.248 HAZ 9N5 40 9N5 HA1 H15 H 0 1 N N N 12.610 67.529 43.645 -5.377 1.660 -1.758 HA1 9N5 41 9N5 HA2 H16 H 0 1 N N N 11.891 66.953 42.103 -3.608 1.562 -1.923 HA2 9N5 42 9N5 HA0 H17 H 0 1 N N N 12.756 65.801 43.175 -4.591 0.080 -1.990 HA0 9N5 43 9N5 HA3 H18 H 0 1 N N N 13.906 69.230 42.600 -5.107 2.885 0.403 HA3 9N5 44 9N5 HA4 H19 H 0 1 N N N 15.075 68.857 41.288 -4.129 2.177 1.711 HA4 9N5 45 9N5 HA5 H20 H 0 1 N N N 13.310 68.832 40.953 -3.338 2.787 0.238 HA5 9N5 46 9N5 HA6 H21 H 0 1 N N N 15.029 65.601 40.956 -3.263 -0.729 0.776 HA6 9N5 47 # 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 9N5 CAL CAK TRIP N N 1 9N5 CAK CAB SING N N 2 9N5 CAB CAC DOUB Y N 3 9N5 CAB CAA SING Y N 4 9N5 CAC NAD SING Y N 5 9N5 CAA CAF DOUB Y N 6 9N5 NAD CAE DOUB Y N 7 9N5 CAF CAE SING Y N 8 9N5 CAF CAJ SING Y N 9 9N5 CAE CAG SING Y N 10 9N5 CAJ CAI DOUB Y N 11 9N5 CAG CAH DOUB Y N 12 9N5 OAP CAQ SING N N 13 9N5 OAP CAN SING N N 14 9N5 CAI CAH SING Y N 15 9N5 CAI OAM SING N N 16 9N5 CAN OAM SING N N 17 9N5 CAN CAO SING N N 18 9N5 OAR CAO DOUB N N 19 9N5 CAO NAS SING N N 20 9N5 NAS CAT SING N N 21 9N5 CAZ CAT SING N N 22 9N5 CAT CAY SING N N 23 9N5 CAT CAU SING N N 24 9N5 CAU NAV DOUB N E 25 9N5 NAV OAW SING N N 26 9N5 CAX OAW SING N N 27 9N5 CAA HAA SING N N 28 9N5 CAC HAC SING N N 29 9N5 CAG HAG SING N N 30 9N5 CAH HAH SING N N 31 9N5 CAJ HAJ SING N N 32 9N5 CAL HAL SING N N 33 9N5 CAN HAN SING N N 34 9N5 CAQ HAQ SING N N 35 9N5 CAQ HAR SING N N 36 9N5 CAQ HAS SING N N 37 9N5 CAU HAU SING N N 38 9N5 CAX HAX SING N N 39 9N5 CAX HAY SING N N 40 9N5 CAX HAZ SING N N 41 9N5 CAY HA1 SING N N 42 9N5 CAY HA2 SING N N 43 9N5 CAY HA0 SING N N 44 9N5 CAZ HA3 SING N N 45 9N5 CAZ HA4 SING N N 46 9N5 CAZ HA5 SING N N 47 9N5 NAS HA6 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 9N5 InChI InChI 1.03 "InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1" 9N5 InChIKey InChI 1.03 PCSOIAVOYXKQKF-AGKWGAAGSA-N 9N5 SMILES_CANONICAL CACTVS 3.385 "CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C" 9N5 SMILES CACTVS 3.385 "CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C" 9N5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C" 9N5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C" # 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 9N5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]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 9N5 "Create component" 2017-06-08 RCSB 9N5 "Initial release" 2017-07-05 RCSB #