data_AQ0 # _chem_comp.id AQ0 _chem_comp.name "2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-15 _chem_comp.pdbx_modified_date 2019-01-25 _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 319.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQ0 _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 6IQ5 _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 AQ0 C1 C1 C 0 1 Y N N 25.891 -53.179 -25.746 4.316 2.309 0.058 C1 AQ0 1 AQ0 C2 C2 C 0 1 Y N N 25.457 -52.798 -24.483 3.678 1.060 -0.003 C2 AQ0 2 AQ0 C3 C3 C 0 1 Y N N 24.729 -51.513 -24.338 2.265 1.001 0.065 C3 AQ0 3 AQ0 C9 C4 C 0 1 Y N N 24.274 -51.125 -22.980 1.621 -0.254 0.003 C9 AQ0 4 AQ0 C10 C5 C 0 1 N N N 24.106 -51.621 -20.531 1.704 -2.708 -0.187 C10 AQ0 5 AQ0 C13 C6 C 0 1 N N N 22.437 -48.312 -21.295 -1.865 -1.528 0.086 C13 AQ0 6 AQ0 C14 C7 C 0 1 N N N 22.537 -47.478 -22.573 -2.310 -0.904 1.410 C14 AQ0 7 AQ0 C15 C8 C 0 1 N N N 21.721 -46.183 -22.529 -3.838 -0.911 1.488 C15 AQ0 8 AQ0 C16 C9 C 0 1 N N N 20.578 -46.166 -21.511 -4.413 -0.102 0.324 C16 AQ0 9 AQ0 C4 C10 C 0 1 Y N N 24.497 -50.721 -25.453 1.530 2.188 0.192 C4 AQ0 10 AQ0 C6 C11 C 0 1 Y N N 25.695 -53.600 -23.368 4.426 -0.129 -0.131 C6 AQ0 11 AQ0 C17 C12 C 0 1 N N N 19.962 -47.555 -21.362 -3.967 -0.726 -1.000 C17 AQ0 12 AQ0 C18 C13 C 0 1 N N N 20.980 -48.618 -20.941 -2.439 -0.719 -1.079 C18 AQ0 13 AQ0 N2 N1 N -1 1 N N N 19.549 -43.565 -23.839 -4.687 2.821 -1.045 N2 AQ0 14 AQ0 N1 N2 N 1 1 N N N 19.545 -44.463 -22.982 -4.306 2.050 -0.322 N1 AQ0 15 AQ0 N N3 N 0 1 N N N 19.532 -45.360 -22.124 -3.926 1.278 0.402 N AQ0 16 AQ0 C12 C14 C 0 1 N N N 23.169 -49.589 -21.477 -0.360 -1.521 0.008 C12 AQ0 17 AQ0 O O1 O 0 1 N N N 23.594 -49.961 -22.729 0.280 -0.349 0.064 O AQ0 18 AQ0 C5 C15 C 0 1 Y N N 24.954 -51.149 -26.697 2.182 3.384 0.249 C5 AQ0 19 AQ0 C C16 C 0 1 Y N N 25.637 -52.355 -26.839 3.571 3.443 0.188 C AQ0 20 AQ0 C11 C17 C 0 1 N N N 23.422 -50.415 -20.383 0.287 -2.695 -0.113 C11 AQ0 21 AQ0 O1 O2 O 0 1 N N N 24.322 -52.343 -19.534 2.324 -3.753 -0.296 O1 AQ0 22 AQ0 C8 C18 C 0 1 Y N N 24.578 -52.046 -21.868 2.397 -1.408 -0.124 C8 AQ0 23 AQ0 C7 C19 C 0 1 Y N N 25.267 -53.236 -22.089 3.799 -1.329 -0.189 C7 AQ0 24 AQ0 H1 H1 H 0 1 N N N 26.423 -54.110 -25.880 5.393 2.371 0.008 H1 AQ0 25 AQ0 H2 H2 H 0 1 N N N 22.890 -47.747 -20.467 -2.227 -2.555 0.028 H2 AQ0 26 AQ0 H3 H3 H 0 1 N N N 22.176 -48.088 -23.414 -1.901 -1.481 2.239 H3 AQ0 27 AQ0 H4 H4 H 0 1 N N N 23.593 -47.217 -22.736 -1.948 0.122 1.468 H4 AQ0 28 AQ0 H5 H5 H 0 1 N N N 22.406 -45.358 -22.285 -4.200 -1.938 1.430 H5 AQ0 29 AQ0 H6 H6 H 0 1 N N N 21.290 -46.019 -23.527 -4.156 -0.467 2.431 H6 AQ0 30 AQ0 H7 H7 H 0 1 N N N 20.908 -45.765 -20.541 -5.501 -0.107 0.380 H7 AQ0 31 AQ0 H8 H8 H 0 1 N N N 23.968 -49.784 -25.358 0.451 2.155 0.245 H8 AQ0 32 AQ0 H9 H9 H 0 1 N N N 26.227 -54.531 -23.497 5.504 -0.083 -0.183 H9 AQ0 33 AQ0 H10 H10 H 0 1 N N N 19.170 -47.507 -20.601 -4.329 -1.752 -1.058 H10 AQ0 34 AQ0 H11 H11 H 0 1 N N N 19.525 -47.850 -22.327 -4.376 -0.149 -1.829 H11 AQ0 35 AQ0 H12 H12 H 0 1 N N N 20.914 -48.737 -19.849 -2.077 0.308 -1.021 H12 AQ0 36 AQ0 H13 H13 H 0 1 N N N 20.704 -49.564 -21.430 -2.122 -1.163 -2.022 H13 AQ0 37 AQ0 H15 H15 H 0 1 N N N 24.776 -50.535 -27.567 1.613 4.297 0.347 H15 AQ0 38 AQ0 H16 H16 H 0 1 N N N 25.977 -52.657 -27.819 4.065 4.402 0.234 H16 AQ0 39 AQ0 H17 H17 H 0 1 N N N 23.082 -50.115 -19.403 -0.269 -3.621 -0.154 H17 AQ0 40 AQ0 H18 H18 H 0 1 N N N 25.474 -53.890 -21.255 4.381 -2.233 -0.287 H18 AQ0 41 # 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 AQ0 C C5 DOUB Y N 1 AQ0 C C1 SING Y N 2 AQ0 C5 C4 SING Y N 3 AQ0 C1 C2 DOUB Y N 4 AQ0 C4 C3 DOUB Y N 5 AQ0 C2 C3 SING Y N 6 AQ0 C2 C6 SING Y N 7 AQ0 C3 C9 SING Y N 8 AQ0 N2 N1 DOUB N N 9 AQ0 C6 C7 DOUB Y N 10 AQ0 N1 N DOUB N N 11 AQ0 C9 O SING N N 12 AQ0 C9 C8 DOUB Y N 13 AQ0 O C12 SING N N 14 AQ0 C14 C15 SING N N 15 AQ0 C14 C13 SING N N 16 AQ0 C15 C16 SING N N 17 AQ0 N C16 SING N N 18 AQ0 C7 C8 SING Y N 19 AQ0 C8 C10 SING N N 20 AQ0 C16 C17 SING N N 21 AQ0 C12 C13 SING N N 22 AQ0 C12 C11 DOUB N N 23 AQ0 C17 C18 SING N N 24 AQ0 C13 C18 SING N N 25 AQ0 C10 C11 SING N N 26 AQ0 C10 O1 DOUB N N 27 AQ0 C1 H1 SING N N 28 AQ0 C13 H2 SING N N 29 AQ0 C14 H3 SING N N 30 AQ0 C14 H4 SING N N 31 AQ0 C15 H5 SING N N 32 AQ0 C15 H6 SING N N 33 AQ0 C16 H7 SING N N 34 AQ0 C4 H8 SING N N 35 AQ0 C6 H9 SING N N 36 AQ0 C17 H10 SING N N 37 AQ0 C17 H11 SING N N 38 AQ0 C18 H12 SING N N 39 AQ0 C18 H13 SING N N 40 AQ0 C5 H15 SING N N 41 AQ0 C H16 SING N N 42 AQ0 C11 H17 SING N N 43 AQ0 C7 H18 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 AQ0 SMILES ACDLabs 12.01 "c4c3c(c2OC(C1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4" AQ0 InChI InChI 1.03 "InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+" AQ0 InChIKey InChI 1.03 MCMLNAPQDOZTMY-OKILXGFUSA-N AQ0 SMILES_CANONICAL CACTVS 3.385 "[N-]=[N+]=N[C@@H]1CC[C@@H](CC1)C2=CC(=O)c3ccc4ccccc4c3O2" AQ0 SMILES CACTVS 3.385 "[N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3ccc4ccccc4c3O2" AQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]" AQ0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]" # 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 AQ0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one" AQ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-azidocyclohexyl)benzo[h]chromen-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQ0 "Create component" 2018-11-15 PDBJ AQ0 "Initial release" 2019-01-30 RCSB #