data_451 # _chem_comp.id 451 _chem_comp.name "N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(Dibenzo-18-crown-6-ether)-acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 417.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 451 _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 3FYX _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 451 C1 C1 C 0 1 Y N N -71.845 22.021 -0.550 4.978 1.684 -0.622 C1 451 1 451 C2 C2 C 0 1 Y N N -70.746 22.852 -0.825 5.142 0.363 -0.229 C2 451 2 451 C3 C3 C 0 1 Y N N -69.477 22.454 -0.403 4.032 -0.454 -0.056 C3 451 3 451 C4 C4 C 0 1 Y N N -69.275 21.275 0.317 2.762 0.052 -0.275 C4 451 4 451 C5 C5 C 0 1 Y N N -70.390 20.435 0.603 2.600 1.378 -0.668 C5 451 5 451 C6 C6 C 0 1 Y N N -71.670 20.827 0.165 3.710 2.189 -0.841 C6 451 6 451 O7 O7 O 0 1 N N N -70.147 19.258 1.302 1.353 1.877 -0.882 O7 451 7 451 C8 C8 C 0 1 N N N -69.623 18.113 0.586 0.974 3.023 -0.117 C8 451 8 451 C9 C9 C 0 1 N N N -68.725 17.300 1.482 -0.337 2.734 0.617 C9 451 9 451 O10 O10 O 0 1 N N N -68.231 18.048 2.594 -1.421 2.768 -0.313 O10 451 10 451 C11 C11 C 0 1 N N N -68.851 17.717 3.840 -2.657 3.211 0.251 C11 451 11 451 C12 C12 C 0 1 N N N -68.066 18.250 5.016 -3.786 2.282 -0.200 C12 451 12 451 O13 O13 O 0 1 N N N -66.675 18.394 4.651 -3.795 1.112 0.620 O13 451 13 451 C14 C14 C 0 1 Y N N -65.644 18.335 5.578 -4.883 0.301 0.523 C14 451 14 451 C15 C15 C 0 1 Y N N -64.642 19.340 5.525 -4.761 -0.964 -0.045 C15 451 15 451 O16 O16 O 0 1 N N N -64.780 20.340 4.590 -3.556 -1.390 -0.508 O16 451 16 451 C17 C17 C 0 1 N N N -65.187 21.644 5.066 -3.013 -2.571 0.087 C17 451 17 451 C18 C18 C 0 1 N N N -66.692 21.774 5.124 -1.839 -3.073 -0.755 C18 451 18 451 O19 O19 O 0 1 N N N -67.165 22.475 3.976 -0.639 -2.419 -0.339 O19 451 19 451 C20 C20 C 0 1 N N N -67.861 21.632 3.061 0.370 -2.357 -1.349 C20 451 20 451 C21 C21 C 0 1 N N N -67.270 21.739 1.676 1.721 -2.043 -0.701 C21 451 21 451 O22 O22 O 0 1 N N N -68.013 20.892 0.760 1.673 -0.745 -0.105 O22 451 22 451 C23 C23 C 0 1 Y N N -65.522 17.316 6.528 -6.114 0.732 0.989 C23 451 23 451 C24 C24 C 0 1 Y N N -64.442 17.300 7.406 -7.218 -0.094 0.890 C24 451 24 451 C25 C25 C 0 1 Y N N -63.471 18.300 7.362 -7.097 -1.350 0.327 C25 451 25 451 C26 C26 C 0 1 Y N N -63.571 19.316 6.419 -5.872 -1.787 -0.140 C26 451 26 451 N27 N27 N 0 1 N N N -70.867 24.055 -1.558 6.428 -0.148 -0.008 N27 451 27 451 C28 C28 C 0 1 N N N -70.283 25.255 -1.247 6.634 -1.055 0.967 C28 451 28 451 O29 O29 O 0 1 N N N -69.596 25.408 -0.239 5.694 -1.493 1.597 O29 451 29 451 C30 C30 C 0 1 N N N -70.495 26.436 -2.172 8.032 -1.526 1.275 C30 451 30 451 H1 H1 H 0 1 N N N -72.830 22.303 -0.891 5.841 2.319 -0.752 H1 451 31 451 H3 H3 H 0 1 N N N -68.626 23.076 -0.640 4.159 -1.482 0.249 H3 451 32 451 H6 H6 H 0 1 N N N -72.524 20.203 0.382 3.584 3.218 -1.142 H6 451 33 451 H8 H8 H 0 1 N N N -70.460 17.485 0.247 1.755 3.250 0.608 H8 451 34 451 H8A H8A H 0 1 N N N -69.041 18.467 -0.278 0.837 3.875 -0.783 H8A 451 35 451 H9 H9 H 0 1 N N N -69.300 16.445 1.867 -0.285 1.749 1.080 H9 451 36 451 H9A H9A H 0 1 N N N -67.859 16.980 0.884 -0.495 3.489 1.388 H9A 451 37 451 H11 H11 H 0 1 N N N -69.859 18.157 3.860 -2.586 3.197 1.339 H11 451 38 451 H11A H11A H 0 0 N N N -68.892 16.621 3.923 -2.866 4.227 -0.086 H11A 451 39 451 H12 H12 H 0 1 N N N -68.469 19.230 5.310 -4.741 2.799 -0.106 H12 451 40 451 H12A H12A H 0 0 N N N -68.150 17.547 5.858 -3.627 1.996 -1.240 H12A 451 41 451 H17 H17 H 0 1 N N N -64.780 21.794 6.077 -2.666 -2.343 1.095 H17 451 42 451 H17A H17A H 0 0 N N N -64.803 22.401 4.366 -3.783 -3.341 0.134 H17A 451 43 451 H18 H18 H 0 1 N N N -67.143 20.771 5.149 -1.731 -4.150 -0.622 H18 451 44 451 H18A H18A H 0 0 N N N -66.972 22.332 6.029 -2.026 -2.854 -1.807 H18A 451 45 451 H20 H20 H 0 1 N N N -67.784 20.590 3.404 0.428 -3.315 -1.864 H20 451 46 451 H20A H20A H 0 0 N N N -68.914 21.948 3.021 0.120 -1.574 -2.065 H20A 451 47 451 H21 H21 H 0 1 N N N -67.326 22.783 1.335 1.938 -2.787 0.065 H21 451 48 451 H21A H21A H 0 0 N N N -66.219 21.414 1.702 2.502 -2.066 -1.462 H21A 451 49 451 H23 H23 H 0 1 N N N -66.269 16.538 6.581 -6.211 1.714 1.429 H23 451 50 451 H24 H24 H 0 1 N N N -64.355 16.503 8.130 -8.178 0.244 1.253 H24 451 51 451 H25 H25 H 0 1 N N N -62.645 18.285 8.058 -7.962 -1.993 0.253 H25 451 52 451 H26 H26 H 0 1 N N N -62.818 20.089 6.378 -5.780 -2.769 -0.580 H26 451 53 451 HN27 HN27 H 0 0 N N N -71.433 24.027 -2.382 7.170 0.152 -0.556 HN27 451 54 451 H30 H30 H 0 1 N N N -70.546 27.362 -1.580 8.738 -1.026 0.611 H30 451 55 451 H30A H30A H 0 0 N N N -69.657 26.501 -2.882 8.276 -1.289 2.310 H30A 451 56 451 H30B H30B H 0 0 N N N -71.436 26.303 -2.726 8.094 -2.604 1.124 H30B 451 57 # # 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 451 C2 C1 DOUB Y N 1 451 C1 C6 SING Y N 2 451 C1 H1 SING N N 3 451 N27 C2 SING N N 4 451 C2 C3 SING Y N 5 451 C3 C4 DOUB Y N 6 451 C3 H3 SING N N 7 451 C4 C5 SING Y N 8 451 C4 O22 SING N N 9 451 C6 C5 DOUB Y N 10 451 C5 O7 SING N N 11 451 C6 H6 SING N N 12 451 C8 O7 SING N N 13 451 C8 C9 SING N N 14 451 C8 H8 SING N N 15 451 C8 H8A SING N N 16 451 C9 O10 SING N N 17 451 C9 H9 SING N N 18 451 C9 H9A SING N N 19 451 O10 C11 SING N N 20 451 C11 C12 SING N N 21 451 C11 H11 SING N N 22 451 C11 H11A SING N N 23 451 O13 C12 SING N N 24 451 C12 H12 SING N N 25 451 C12 H12A SING N N 26 451 O13 C14 SING N N 27 451 C15 C14 DOUB Y N 28 451 C14 C23 SING Y N 29 451 O16 C15 SING N N 30 451 C15 C26 SING Y N 31 451 O16 C17 SING N N 32 451 C17 C18 SING N N 33 451 C17 H17 SING N N 34 451 C17 H17A SING N N 35 451 O19 C18 SING N N 36 451 C18 H18 SING N N 37 451 C18 H18A SING N N 38 451 C20 O19 SING N N 39 451 C21 C20 SING N N 40 451 C20 H20 SING N N 41 451 C20 H20A SING N N 42 451 O22 C21 SING N N 43 451 C21 H21 SING N N 44 451 C21 H21A SING N N 45 451 C23 C24 DOUB Y N 46 451 C23 H23 SING N N 47 451 C25 C24 SING Y N 48 451 C24 H24 SING N N 49 451 C26 C25 DOUB Y N 50 451 C25 H25 SING N N 51 451 C26 H26 SING N N 52 451 N27 C28 SING N N 53 451 N27 HN27 SING N N 54 451 C30 C28 SING N N 55 451 C28 O29 DOUB N N 56 451 C30 H30 SING N N 57 451 C30 H30A SING N N 58 451 C30 H30B SING N N 59 # # 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 451 SMILES ACDLabs 10.04 "O=C(Nc2ccc1OCCOCCOc3ccccc3OCCOCCOc1c2)C" 451 SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc2c1" 451 SMILES CACTVS 3.341 "CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc2c1" 451 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2" 451 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2" 451 InChI InChI 1.03 "InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)" 451 InChIKey InChI 1.03 YHKGWOJTUMJPNW-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 451 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 451 "Create component" 2009-01-28 RCSB 451 "Modify aromatic_flag" 2011-06-04 RCSB 451 "Modify descriptor" 2011-06-04 RCSB 451 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 451 _pdbx_chem_comp_synonyms.name "N-(Dibenzo-18-crown-6-ether)-acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##