data_O67 # _chem_comp.id O67 _chem_comp.name "N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 Br N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-12 _chem_comp.pdbx_modified_date 2019-08-23 _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 465.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O67 _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 6P8W _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 O67 C01 C1 C 0 1 N N N -6.059 53.992 -54.575 9.408 1.755 -0.440 C01 O67 1 O67 C02 C2 C 0 1 N N N -6.036 55.488 -54.267 8.453 0.874 0.368 C02 O67 2 O67 C03 C3 C 0 1 N N N -4.636 56.096 -54.363 7.631 0.030 -0.572 C03 O67 3 O67 O04 O1 O 0 1 N N N -3.783 55.766 -53.609 7.793 0.124 -1.770 O04 O67 4 O67 N05 N1 N 0 1 N N N -4.334 57.086 -55.377 6.716 -0.829 -0.080 N05 O67 5 O67 C06 C4 C 0 1 N N N -3.122 57.869 -55.757 5.754 -1.788 -0.644 C06 O67 6 O67 C07 C5 C 0 1 N N N -3.965 58.718 -56.634 4.894 -1.581 0.610 C07 O67 7 O67 C08 C6 C 0 1 N N N -5.086 57.756 -56.480 6.244 -1.224 1.255 C08 O67 8 O67 N09 N2 N 0 1 N N N -4.244 60.004 -56.020 3.955 -0.460 0.521 N09 O67 9 O67 C10 C7 C 0 1 N N N -3.606 61.211 -56.514 2.629 -0.694 0.467 C10 O67 10 O67 O11 O2 O 0 1 N N N -2.851 61.156 -57.427 2.213 -1.833 0.491 O11 O67 11 O67 C12 C8 C 0 1 N N N -3.921 62.550 -55.841 1.663 0.459 0.375 C12 O67 12 O67 O13 O3 O 0 1 N N N -3.372 63.590 -56.609 0.326 -0.042 0.330 O13 O67 13 O67 C14 C9 C 0 1 Y N N -2.044 63.960 -56.320 -0.675 0.875 0.247 C14 O67 14 O67 C15 C10 C 0 1 Y N N -1.397 63.519 -55.166 -0.376 2.227 0.209 C15 O67 15 O67 C16 C11 C 0 1 Y N N -0.086 63.903 -54.907 -1.394 3.158 0.124 C16 O67 16 O67 C17 C12 C 0 1 Y N N 0.575 64.731 -55.807 -2.713 2.744 0.077 C17 O67 17 O67 BR18 BR1 BR 0 0 N N N 2.400 65.288 -55.477 -4.100 4.025 -0.039 BR18 O67 18 O67 C19 C13 C 0 1 Y N N -0.063 65.172 -56.955 -3.020 1.396 0.114 C19 O67 19 O67 C20 C14 C 0 1 Y N N -1.374 64.793 -57.211 -2.003 0.456 0.193 C20 O67 20 O67 N21 N3 N 0 1 N N N -2.028 65.257 -58.422 -2.311 -0.909 0.230 N21 O67 21 O67 C22 C15 C 0 1 N N N -2.162 66.667 -58.741 -3.470 -1.353 -0.296 C22 O67 22 O67 O23 O4 O 0 1 N N N -1.737 67.505 -58.018 -4.201 -0.585 -0.890 O23 O67 23 O67 C24 C16 C 0 1 Y N N -2.852 67.059 -60.043 -3.850 -2.770 -0.149 C24 O67 24 O67 C25 C17 C 0 1 Y N N -2.940 68.331 -60.582 -4.986 -3.370 -0.623 C25 O67 25 O67 C26 C18 C 0 1 Y N N -3.641 68.216 -61.771 -4.854 -4.715 -0.213 C26 O67 26 O67 C27 C19 C 0 1 N N N -3.986 69.357 -62.720 -5.830 -5.835 -0.468 C27 O67 27 O67 N28 N4 N 0 1 Y N N -3.957 66.944 -61.938 -3.724 -4.799 0.429 N28 O67 28 O67 O29 O5 O 0 1 Y N N -3.480 66.224 -60.888 -3.148 -3.737 0.472 O29 O67 29 O67 H1 H1 H 0 1 N N N -7.089 53.615 -54.490 10.002 2.365 0.240 H1 O67 30 O67 H2 H2 H 0 1 N N N -5.690 53.823 -55.597 10.069 1.124 -1.034 H2 O67 31 O67 H3 H3 H 0 1 N N N -5.414 53.461 -53.860 8.833 2.403 -1.102 H3 O67 32 O67 H4 H4 H 0 1 N N N -6.692 56.004 -54.984 9.028 0.227 1.030 H4 O67 33 O67 H5 H5 H 0 1 N N N -6.416 55.642 -53.246 7.792 1.505 0.962 H5 O67 34 O67 H6 H6 H 0 1 N N N -2.358 57.286 -56.292 5.278 -1.438 -1.560 H6 O67 35 O67 H7 H7 H 0 1 N N N -2.653 58.409 -54.921 6.153 -2.799 -0.736 H7 O67 36 O67 H8 H8 H 0 1 N N N -3.589 58.788 -57.665 4.441 -2.493 0.998 H8 O67 37 O67 H9 H9 H 0 1 N N N -6.035 58.215 -56.166 6.770 -2.085 1.665 H9 O67 38 O67 H10 H10 H 0 1 N N N -5.260 57.120 -57.360 6.182 -0.393 1.958 H10 O67 39 O67 H11 H11 H 0 1 N N N -4.881 60.059 -55.251 4.288 0.451 0.502 H11 O67 40 O67 H12 H12 H 0 1 N N N -3.484 62.567 -54.832 1.781 1.102 1.248 H12 O67 41 O67 H13 H13 H 0 1 N N N -5.011 62.680 -55.771 1.867 1.033 -0.529 H13 O67 42 O67 H14 H14 H 0 1 N N N -1.916 62.876 -54.471 0.653 2.553 0.246 H14 O67 43 O67 H15 H15 H 0 1 N N N 0.415 63.561 -54.014 -1.159 4.212 0.094 H15 O67 44 O67 H16 H16 H 0 1 N N N 0.460 65.811 -57.651 -4.050 1.076 0.077 H16 O67 45 O67 H17 H17 H 0 1 N N N -2.399 64.581 -59.059 -1.690 -1.535 0.634 H17 O67 46 O67 H18 H18 H 0 1 N N N -2.539 69.239 -60.157 -5.794 -2.920 -1.179 H18 O67 47 O67 H19 H19 H 0 1 N N N -4.546 68.962 -63.580 -5.581 -6.325 -1.409 H19 O67 48 O67 H20 H20 H 0 1 N N N -4.601 70.100 -62.191 -5.773 -6.558 0.345 H20 O67 49 O67 H21 H21 H 0 1 N N N -3.059 69.833 -63.073 -6.840 -5.430 -0.525 H21 O67 50 # # 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 O67 C27 C26 SING N N 1 O67 N28 C26 DOUB Y N 2 O67 N28 O29 SING Y N 3 O67 C26 C25 SING Y N 4 O67 O29 C24 SING Y N 5 O67 C25 C24 DOUB Y N 6 O67 C24 C22 SING N N 7 O67 C22 N21 SING N N 8 O67 C22 O23 DOUB N N 9 O67 N21 C20 SING N N 10 O67 O11 C10 DOUB N N 11 O67 C20 C19 DOUB Y N 12 O67 C20 C14 SING Y N 13 O67 C19 C17 SING Y N 14 O67 C07 C08 SING N N 15 O67 C07 N09 SING N N 16 O67 C07 C06 SING N N 17 O67 O13 C14 SING N N 18 O67 O13 C12 SING N N 19 O67 C10 N09 SING N N 20 O67 C10 C12 SING N N 21 O67 C08 N05 SING N N 22 O67 C14 C15 DOUB Y N 23 O67 C17 BR18 SING N N 24 O67 C17 C16 DOUB Y N 25 O67 C06 N05 SING N N 26 O67 N05 C03 SING N N 27 O67 C15 C16 SING Y N 28 O67 C01 C02 SING N N 29 O67 C03 C02 SING N N 30 O67 C03 O04 DOUB N N 31 O67 C01 H1 SING N N 32 O67 C01 H2 SING N N 33 O67 C01 H3 SING N N 34 O67 C02 H4 SING N N 35 O67 C02 H5 SING N N 36 O67 C06 H6 SING N N 37 O67 C06 H7 SING N N 38 O67 C07 H8 SING N N 39 O67 C08 H9 SING N N 40 O67 C08 H10 SING N N 41 O67 N09 H11 SING N N 42 O67 C12 H12 SING N N 43 O67 C12 H13 SING N N 44 O67 C15 H14 SING N N 45 O67 C16 H15 SING N N 46 O67 C19 H16 SING N N 47 O67 N21 H17 SING N N 48 O67 C25 H18 SING N N 49 O67 C27 H19 SING N N 50 O67 C27 H20 SING N N 51 O67 C27 H21 SING N N 52 # # 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 O67 SMILES ACDLabs 12.01 "CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O" O67 InChI InChI 1.03 "InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)" O67 InChIKey InChI 1.03 NYUIRHGUWQWWSY-UHFFFAOYSA-N O67 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3" O67 SMILES CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3" O67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br" O67 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br" # # 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 O67 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide" O67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[5-bromanyl-2-[2-oxidanylidene-2-[(1-propanoylazetidin-3-yl)amino]ethoxy]phenyl]-3-methyl-1,2-oxazole-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O67 "Create component" 2019-06-12 RCSB O67 "Initial release" 2019-08-28 RCSB ##