data_8HO # _chem_comp.id 8HO _chem_comp.name "2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-11 _chem_comp.pdbx_modified_date 2019-10-18 _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 352.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HO _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 5XYE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 8HO C C1 C 0 1 N N N 32.251 -13.567 13.950 0.112 2.492 1.155 C 8HO 1 8HO N N1 N 0 1 Y N N 34.252 -12.296 13.525 1.640 0.731 0.450 N 8HO 2 8HO O O1 O 0 1 N N N 29.618 -10.212 16.719 -4.211 -0.184 1.252 O 8HO 3 8HO O3 O2 O 0 1 N N N 37.412 -11.079 9.893 6.025 2.130 0.029 O3 8HO 4 8HO C18 C2 C 0 1 N N N 38.296 -11.662 10.598 6.545 1.096 -0.319 C18 8HO 5 8HO O4 O3 O 0 1 N N N 39.558 -11.459 10.390 7.865 1.056 -0.560 O4 8HO 6 8HO C17 C3 C 0 1 N N N 37.918 -12.559 11.724 5.711 -0.149 -0.482 C17 8HO 7 8HO N1 N2 N 0 1 N N N 36.653 -12.272 12.266 4.314 0.153 -0.162 N1 8HO 8 8HO C16 C4 C 0 1 N N N 36.275 -11.154 12.917 3.380 -0.815 -0.238 C16 8HO 9 8HO O2 O4 O 0 1 N N N 37.146 -10.195 12.941 3.697 -1.941 -0.573 O2 8HO 10 8HO C2 C5 C 0 1 Y N N 35.031 -11.108 13.592 1.975 -0.511 0.083 C2 8HO 11 8HO C3 C6 C 0 1 Y N N 34.528 -10.015 14.272 1.021 -1.523 0.000 C3 8HO 12 8HO O1 O5 O 0 1 N N N 35.365 -8.869 14.223 1.370 -2.777 -0.372 O1 8HO 13 8HO C4 C7 C 0 1 Y N N 33.311 -9.959 14.942 -0.320 -1.209 0.313 C4 8HO 14 8HO C9 C8 C 0 1 Y N N 32.822 -8.847 15.644 -1.339 -2.168 0.255 C9 8HO 15 8HO C8 C9 C 0 1 Y N N 31.618 -8.955 16.273 -2.617 -1.817 0.568 C8 8HO 16 8HO C7 C10 C 0 1 Y N N 30.872 -10.109 16.139 -2.928 -0.507 0.947 C7 8HO 17 8HO C6 C11 C 0 1 Y N N 31.329 -11.247 15.485 -1.947 0.460 1.013 C6 8HO 18 8HO C5 C12 C 0 1 Y N N 32.482 -11.175 14.840 -0.625 0.122 0.697 C5 8HO 19 8HO C1 C13 C 0 1 Y N N 33.057 -12.265 14.065 0.415 1.073 0.750 C1 8HO 20 8HO C10 C14 C 0 1 Y N N 29.155 -9.293 17.639 -5.016 0.250 0.247 C10 8HO 21 8HO C15 C15 C 0 1 Y N N 28.421 -8.227 17.036 -4.527 0.333 -1.048 C15 8HO 22 8HO C14 C16 C 0 1 Y N N 27.882 -7.276 17.894 -5.347 0.775 -2.068 C14 8HO 23 8HO C13 C17 C 0 1 Y N N 28.104 -7.536 19.254 -6.655 1.135 -1.798 C13 8HO 24 8HO C12 C18 C 0 1 Y N N 28.810 -8.530 19.765 -7.144 1.054 -0.508 C12 8HO 25 8HO C11 C19 C 0 1 Y N N 29.453 -9.485 18.983 -6.330 0.607 0.515 C11 8HO 26 8HO H1 H1 H 0 1 N N N 32.846 -14.321 13.414 -0.134 3.078 0.269 H1 8HO 27 8HO H2 H2 H 0 1 N N N 32.010 -13.939 14.957 -0.734 2.501 1.843 H2 8HO 28 8HO H3 H3 H 0 1 N N N 31.320 -13.374 13.397 0.984 2.924 1.646 H3 8HO 29 8HO H4 H4 H 0 1 N N N 39.667 -10.845 9.673 8.357 1.880 -0.442 H4 8HO 30 8HO H5 H5 H 0 1 N N N 37.913 -13.596 11.357 5.780 -0.501 -1.511 H5 8HO 31 8HO H6 H6 H 0 1 N N N 38.670 -12.455 12.520 6.079 -0.923 0.192 H6 8HO 32 8HO H7 H7 H 0 1 N N N 35.954 -12.978 12.156 4.061 1.051 0.105 H7 8HO 33 8HO H8 H8 H 0 1 N N N 36.169 -9.083 13.765 1.620 -3.351 0.366 H8 8HO 34 8HO H9 H9 H 0 1 N N N 33.386 -7.927 15.685 -1.112 -3.183 -0.036 H9 8HO 35 8HO H10 H10 H 0 1 N N N 31.248 -8.139 16.876 -3.400 -2.559 0.523 H10 8HO 36 8HO H11 H11 H 0 1 N N N 30.759 -12.164 15.503 -2.197 1.469 1.306 H11 8HO 37 8HO H12 H12 H 0 1 N N N 28.291 -8.163 15.966 -3.506 0.052 -1.260 H12 8HO 38 8HO H13 H13 H 0 1 N N N 27.339 -6.411 17.543 -4.967 0.840 -3.077 H13 8HO 39 8HO H14 H14 H 0 1 N N N 27.651 -6.853 19.957 -7.294 1.481 -2.597 H14 8HO 40 8HO H15 H15 H 0 1 N N N 28.892 -8.604 20.839 -8.166 1.337 -0.300 H15 8HO 41 8HO H16 H16 H 0 1 N N N 30.093 -10.265 19.367 -6.715 0.539 1.521 H16 8HO 42 # # 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 8HO O3 C18 DOUB N N 1 8HO O4 C18 SING N N 2 8HO C18 C17 SING N N 3 8HO C17 N1 SING N N 4 8HO N1 C16 SING N N 5 8HO C16 O2 DOUB N N 6 8HO C16 C2 SING N N 7 8HO N C2 SING Y N 8 8HO N C1 DOUB Y N 9 8HO C2 C3 DOUB Y N 10 8HO C C1 SING N N 11 8HO C1 C5 SING Y N 12 8HO O1 C3 SING N N 13 8HO C3 C4 SING Y N 14 8HO C5 C4 DOUB Y N 15 8HO C5 C6 SING Y N 16 8HO C4 C9 SING Y N 17 8HO C6 C7 DOUB Y N 18 8HO C9 C8 DOUB Y N 19 8HO C7 C8 SING Y N 20 8HO C7 O SING N N 21 8HO O C10 SING N N 22 8HO C15 C10 DOUB Y N 23 8HO C15 C14 SING Y N 24 8HO C10 C11 SING Y N 25 8HO C14 C13 DOUB Y N 26 8HO C11 C12 DOUB Y N 27 8HO C13 C12 SING Y N 28 8HO C H1 SING N N 29 8HO C H2 SING N N 30 8HO C H3 SING N N 31 8HO O4 H4 SING N N 32 8HO C17 H5 SING N N 33 8HO C17 H6 SING N N 34 8HO N1 H7 SING N N 35 8HO O1 H8 SING N N 36 8HO C9 H9 SING N N 37 8HO C8 H10 SING N N 38 8HO C6 H11 SING N N 39 8HO C15 H12 SING N N 40 8HO C14 H13 SING N N 41 8HO C13 H14 SING N N 42 8HO C12 H15 SING N N 43 8HO C11 H16 SING N N 44 # # 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 8HO InChI InChI 1.03 "InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)" 8HO InChIKey InChI 1.03 YOZBGTLTNGAVFU-UHFFFAOYSA-N 8HO SMILES_CANONICAL CACTVS 3.385 "Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12" 8HO SMILES CACTVS 3.385 "Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12" 8HO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3" 8HO SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3" # _pdbx_chem_comp_identifier.comp_id 8HO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8HO "Create component" 2017-07-11 PDBJ 8HO "Initial release" 2019-10-23 RCSB ##