data_LQB # _chem_comp.id LQB _chem_comp.name "2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-01-20 _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 348.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQB _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 5H14 _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 LQB C2 C1 C 0 1 Y N N 35.128 78.813 -7.731 -1.665 0.264 -0.075 C2 LQB 1 LQB C3 C2 C 0 1 Y N N 35.371 78.118 -8.942 -2.040 1.563 0.238 C3 LQB 2 LQB C11 C3 C 0 1 Y N N 36.932 81.759 -7.606 -4.411 -1.866 -0.794 C11 LQB 3 LQB C12 C4 C 0 1 N N N 32.847 74.833 -5.954 2.439 -0.393 0.418 C12 LQB 4 LQB C13 C5 C 0 1 Y N N 34.978 76.776 -9.054 -1.086 2.560 0.315 C13 LQB 5 LQB C14 C6 C 0 1 Y N N 31.349 75.088 -5.696 3.912 -0.635 0.221 C14 LQB 6 LQB C17 C7 C 0 1 N N N 33.421 76.659 -4.366 2.809 1.873 -0.315 C17 LQB 7 LQB C18 C8 C 0 1 Y N N 34.393 76.111 -7.976 0.243 2.268 0.081 C18 LQB 8 LQB C19 C9 C 0 1 Y N N 30.937 76.094 -4.776 4.724 0.289 -0.402 C19 LQB 9 LQB C20 C10 C 0 1 N N N 31.943 76.981 -4.013 4.179 1.591 -0.932 C20 LQB 10 LQB C21 C11 C 0 1 N N N 33.288 81.302 -7.309 -1.646 -2.295 1.617 C21 LQB 11 LQB C22 C12 C 0 1 N N N 38.222 82.524 -7.667 -5.678 -2.282 -1.496 C22 LQB 12 LQB C23 C13 C 0 1 Y N N 30.387 74.377 -6.436 4.454 -1.825 0.683 C23 LQB 13 LQB C24 C14 C 0 1 Y N N 29.567 76.329 -4.594 6.077 0.026 -0.557 C24 LQB 14 LQB C25 C15 C 0 1 Y N N 29.020 74.603 -6.223 5.800 -2.087 0.526 C25 LQB 15 LQB C26 C16 C 0 1 Y N N 28.611 75.581 -5.313 6.614 -1.158 -0.095 C26 LQB 16 LQB N1 N1 N 0 1 Y N N 35.524 80.118 -7.609 -2.633 -0.747 -0.154 N1 LQB 17 LQB N4 N2 N 1 1 N N N 35.919 78.713 -10.033 -3.464 1.881 0.490 N4 LQB 18 LQB N5 N3 N 0 1 Y N N 36.818 80.502 -7.708 -3.743 -0.761 -1.008 N5 LQB 19 LQB C6 C17 C 0 1 Y N N 34.787 81.208 -7.469 -2.656 -1.885 0.576 C6 LQB 20 LQB C7 C18 C 0 1 Y N N 34.553 78.119 -6.644 -0.331 -0.033 -0.317 C7 LQB 21 LQB N8 N4 N 0 1 N N N 33.570 76.084 -5.712 1.970 0.674 -0.471 N8 LQB 22 LQB C9 C19 C 0 1 Y N N 35.574 82.289 -7.452 -3.749 -2.591 0.203 C9 LQB 23 LQB C10 C20 C 0 1 Y N N 34.199 76.751 -6.737 0.626 0.969 -0.233 C10 LQB 24 LQB O15 O1 O -1 1 N N N 35.139 79.574 -10.817 -3.809 3.037 0.656 O15 LQB 25 LQB O16 O2 O 0 1 N N N 37.074 78.516 -10.353 -4.289 0.987 0.532 O16 LQB 26 LQB H1 H1 H 0 1 N N N 32.997 74.511 -6.995 1.891 -1.310 0.201 H1 LQB 27 LQB H2 H2 H 0 1 N N N 33.215 74.052 -5.273 2.257 -0.105 1.454 H2 LQB 28 LQB H3 H3 H 0 1 N N N 35.130 76.251 -9.986 -1.381 3.570 0.559 H3 LQB 29 LQB H4 H4 H 0 1 N N N 33.810 75.939 -3.631 2.924 2.103 0.745 H4 LQB 30 LQB H5 H5 H 0 1 N N N 34.006 77.589 -4.314 2.345 2.717 -0.824 H5 LQB 31 LQB H6 H6 H 0 1 N N N 34.082 75.083 -8.094 0.987 3.049 0.142 H6 LQB 32 LQB H7 H7 H 0 1 N N N 31.744 78.033 -4.263 4.082 1.528 -2.015 H7 LQB 33 LQB H8 H8 H 0 1 N N N 31.798 76.827 -2.933 4.864 2.400 -0.678 H8 LQB 34 LQB H9 H9 H 0 1 N N N 33.029 81.247 -6.241 -1.955 -1.916 2.591 H9 LQB 35 LQB H10 H10 H 0 1 N N N 32.934 82.258 -7.723 -1.582 -3.382 1.653 H10 LQB 36 LQB H11 H11 H 0 1 N N N 32.809 80.470 -7.846 -0.671 -1.882 1.359 H11 LQB 37 LQB H12 H12 H 0 1 N N N 39.057 81.824 -7.814 -6.539 -1.902 -0.946 H12 LQB 38 LQB H13 H13 H 0 1 N N N 38.187 83.235 -8.506 -5.684 -1.875 -2.507 H13 LQB 39 LQB H14 H14 H 0 1 N N N 38.367 83.074 -6.726 -5.727 -3.370 -1.541 H14 LQB 40 LQB H15 H15 H 0 1 N N N 30.703 73.653 -7.172 3.819 -2.551 1.169 H15 LQB 41 LQB H16 H16 H 0 1 N N N 29.241 77.088 -3.898 6.713 0.752 -1.042 H16 LQB 42 LQB H17 H17 H 0 1 N N N 28.285 74.023 -6.761 6.217 -3.015 0.889 H17 LQB 43 LQB H18 H18 H 0 1 N N N 27.558 75.765 -5.159 7.668 -1.358 -0.218 H18 LQB 44 LQB H19 H19 H 0 1 N N N 34.379 78.645 -5.717 -0.038 -1.042 -0.566 H19 LQB 45 LQB H20 H20 H 0 1 N N N 35.276 83.322 -7.348 -4.056 -3.546 0.604 H20 LQB 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 LQB O15 N4 SING N N 1 LQB O16 N4 DOUB N N 2 LQB N4 C3 SING N N 3 LQB C13 C3 SING Y N 4 LQB C13 C18 DOUB Y N 5 LQB C3 C2 DOUB Y N 6 LQB C18 C10 SING Y N 7 LQB C2 N1 SING N N 8 LQB C2 C7 SING Y N 9 LQB N5 N1 SING Y N 10 LQB N5 C11 DOUB Y N 11 LQB C22 C11 SING N N 12 LQB N1 C6 SING Y N 13 LQB C11 C9 SING Y N 14 LQB C6 C9 DOUB Y N 15 LQB C6 C21 SING N N 16 LQB C10 C7 DOUB Y N 17 LQB C10 N8 SING N N 18 LQB C23 C25 DOUB Y N 19 LQB C23 C14 SING Y N 20 LQB C25 C26 SING Y N 21 LQB C12 N8 SING N N 22 LQB C12 C14 SING N N 23 LQB N8 C17 SING N N 24 LQB C14 C19 DOUB Y N 25 LQB C26 C24 DOUB Y N 26 LQB C19 C24 SING Y N 27 LQB C19 C20 SING N N 28 LQB C17 C20 SING N N 29 LQB C12 H1 SING N N 30 LQB C12 H2 SING N N 31 LQB C13 H3 SING N N 32 LQB C17 H4 SING N N 33 LQB C17 H5 SING N N 34 LQB C18 H6 SING N N 35 LQB C20 H7 SING N N 36 LQB C20 H8 SING N N 37 LQB C21 H9 SING N N 38 LQB C21 H10 SING N N 39 LQB C21 H11 SING N N 40 LQB C22 H12 SING N N 41 LQB C22 H13 SING N N 42 LQB C22 H14 SING N N 43 LQB C23 H15 SING N N 44 LQB C24 H16 SING N N 45 LQB C25 H17 SING N N 46 LQB C26 H18 SING N N 47 LQB C7 H19 SING N N 48 LQB C9 H20 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 LQB InChI InChI 1.03 "InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3" LQB InChIKey InChI 1.03 PNNJMGGZMFGNDB-UHFFFAOYSA-N LQB SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3" LQB SMILES CACTVS 3.385 "Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3" LQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C" LQB SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)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 LQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1~{H}-isoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQB "Create component" 2016-10-17 PDBJ LQB "Initial release" 2017-01-25 RCSB #