data_O4W # _chem_comp.id O4W _chem_comp.name "5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-03 _chem_comp.pdbx_modified_date 2020-06-19 _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 451.905 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O4W _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 6XZ9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O4W C1 C1 C 0 1 Y N N -22.115 31.228 37.324 -5.926 -2.273 -0.057 C1 O4W 1 O4W C2 C2 C 0 1 Y N N -22.943 32.285 35.324 -4.487 -0.365 -0.115 C2 O4W 2 O4W C3 C3 C 0 1 Y N N -23.136 31.876 36.633 -5.752 -0.902 -0.163 C3 O4W 3 O4W C4 C4 C 0 1 Y N N -21.685 32.067 34.723 -3.374 -1.195 0.041 C4 O4W 4 O4W C5 C5 C 0 1 Y N N -20.889 30.988 36.712 -4.829 -3.104 0.103 C5 O4W 5 O4W C6 C6 C 0 1 Y N N -20.663 31.402 35.414 -3.557 -2.575 0.153 C6 O4W 6 O4W C7 C7 C 0 1 N N N -21.740 32.597 33.361 -2.166 -0.349 0.059 C7 O4W 7 O4W O12 O1 O 0 1 N N N -20.801 32.559 32.604 -1.029 -0.764 0.180 O12 O4W 8 O4W C14 C8 C 0 1 Y N N -23.336 33.664 31.882 -1.605 2.020 -0.105 C14 O4W 9 O4W C15 C9 C 0 1 Y N N -23.905 33.207 29.612 0.612 2.901 -0.014 C15 O4W 10 O4W C16 C10 C 0 1 Y N N -23.396 32.760 30.820 -0.237 1.801 0.017 C16 O4W 11 O4W C8 C11 C 0 1 N N N -23.818 32.985 34.293 -3.960 1.045 -0.198 C8 O4W 12 O4W C32 C12 C 0 1 N N N -28.237 25.247 24.962 8.797 -2.976 -1.010 C32 O4W 13 O4W N9 N1 N 0 1 N N N -22.931 33.179 33.122 -2.500 0.945 -0.079 N9 O4W 14 O4W CL1 CL1 CL 0 0 N N N -22.385 30.759 38.981 -7.524 -2.951 -0.118 CL1 O4W 15 O4W C11 C13 C 0 1 N N N -25.018 32.130 33.880 -4.337 1.670 -1.542 C11 O4W 16 O4W C13 C14 C 0 1 N N N -24.385 34.283 34.880 -4.524 1.886 0.949 C13 O4W 17 O4W C17 C15 C 0 1 Y N N -24.317 34.532 29.512 0.069 4.169 -0.165 C17 O4W 18 O4W C18 C16 C 0 1 Y N N -23.802 34.964 31.708 -2.071 3.321 -0.248 C18 O4W 19 O4W N19 N2 N 0 1 Y N N -24.275 35.359 30.545 -1.234 4.338 -0.273 N19 O4W 20 O4W O20 O2 O 0 1 N N N -23.949 32.397 28.526 1.957 2.737 0.101 O20 O4W 21 O4W C21 C17 C 0 1 N N N -24.729 31.213 28.571 2.447 1.395 0.124 C21 O4W 22 O4W C22 C18 C 0 1 N N N -26.233 31.438 28.720 3.925 1.268 -0.284 C22 O4W 23 O4W C23 C19 C 0 1 N N N -25.179 30.713 27.199 2.895 0.923 1.519 C23 O4W 24 O4W N24 N3 N 0 1 N N N -26.361 30.219 27.914 4.047 0.309 0.831 N24 O4W 25 O4W C25 C20 C 0 1 N N N -27.197 29.155 27.891 4.877 -0.716 1.109 C25 O4W 26 O4W O26 O3 O 0 1 N N N -28.107 29.098 28.708 4.736 -1.351 2.136 O26 O4W 27 O4W C27 C21 C 0 1 Y N N -27.026 28.044 26.933 5.955 -1.068 0.167 C27 O4W 28 O4W C28 C22 C 0 1 Y N N -25.816 27.558 26.390 6.241 -0.425 -1.059 C28 O4W 29 O4W N29 N4 N 0 1 Y N N -26.109 26.546 25.628 7.265 -1.025 -1.600 N29 O4W 30 O4W N30 N5 N 0 1 Y N N -27.499 26.315 25.654 7.678 -2.065 -0.759 N30 O4W 31 O4W C31 C23 C 0 1 Y N N -28.047 27.236 26.461 6.879 -2.082 0.320 C31 O4W 32 O4W H1 H1 H 0 1 N N N -24.082 32.060 37.120 -6.609 -0.256 -0.285 H1 O4W 33 O4W H2 H2 H 0 1 N N N -20.109 30.475 37.255 -4.971 -4.171 0.190 H2 O4W 34 O4W H3 H3 H 0 1 N N N -19.712 31.216 34.938 -2.704 -3.227 0.274 H3 O4W 35 O4W H4 H4 H 0 1 N N N -23.055 31.742 30.937 0.156 0.802 0.134 H4 O4W 36 O4W H5 H5 H 0 1 N N N -27.532 24.622 24.395 9.710 -2.556 -0.586 H5 O4W 37 O4W H6 H6 H 0 1 N N N -28.764 24.626 25.702 8.591 -3.941 -0.547 H6 O4W 38 O4W H7 H7 H 0 1 N N N -28.968 25.694 24.272 8.924 -3.108 -2.085 H7 O4W 39 O4W H8 H8 H 0 1 N N N -25.680 31.983 34.746 -3.917 2.674 -1.608 H8 O4W 40 O4W H9 H9 H 0 1 N N N -25.572 32.639 33.078 -3.941 1.057 -2.352 H9 O4W 41 O4W H10 H10 H 0 1 N N N -24.665 31.153 33.519 -5.423 1.724 -1.626 H10 O4W 42 O4W H11 H11 H 0 1 N N N -25.028 34.047 35.740 -4.248 1.434 1.901 H11 O4W 43 O4W H12 H12 H 0 1 N N N -23.557 34.929 35.208 -4.117 2.895 0.895 H12 O4W 44 O4W H13 H13 H 0 1 N N N -24.976 34.805 34.113 -5.610 1.928 0.868 H13 O4W 45 O4W H14 H14 H 0 1 N N N -24.682 34.897 28.563 0.723 5.029 -0.191 H14 O4W 46 O4W H15 H15 H 0 1 N N N -23.775 35.656 32.537 -3.132 3.501 -0.340 H15 O4W 47 O4W H16 H16 H 0 1 N N N -24.339 30.416 29.221 1.788 0.693 -0.387 H16 O4W 48 O4W H17 H17 H 0 1 N N N -26.619 32.354 28.249 4.072 0.820 -1.267 H17 O4W 49 O4W H18 H18 H 0 1 N N N -26.619 31.363 29.747 4.500 2.183 -0.144 H18 O4W 50 O4W H19 H19 H 0 1 N N N -24.543 29.935 26.752 3.168 1.736 2.192 H19 O4W 51 O4W H20 H20 H 0 1 N N N -25.376 31.499 26.455 2.220 0.200 1.977 H20 O4W 52 O4W H21 H21 H 0 1 N N N -24.828 27.954 26.574 5.705 0.414 -1.475 H21 O4W 53 O4W H22 H22 H 0 1 N N N -29.096 27.330 26.700 6.945 -2.766 1.153 H22 O4W 54 # # 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 O4W C32 N30 SING N N 1 O4W N29 N30 SING Y N 2 O4W N29 C28 DOUB Y N 3 O4W N30 C31 SING Y N 4 O4W C28 C27 SING Y N 5 O4W C31 C27 DOUB Y N 6 O4W C27 C25 SING N N 7 O4W C23 N24 SING N N 8 O4W C23 C21 SING N N 9 O4W C25 N24 SING N N 10 O4W C25 O26 DOUB N N 11 O4W N24 C22 SING N N 12 O4W O20 C21 SING N N 13 O4W O20 C15 SING N N 14 O4W C21 C22 SING N N 15 O4W C17 C15 DOUB Y N 16 O4W C17 N19 SING Y N 17 O4W C15 C16 SING Y N 18 O4W N19 C18 DOUB Y N 19 O4W C16 C14 DOUB Y N 20 O4W C18 C14 SING Y N 21 O4W C14 N9 SING N N 22 O4W O12 C7 DOUB N N 23 O4W N9 C7 SING N N 24 O4W N9 C8 SING N N 25 O4W C7 C4 SING N N 26 O4W C11 C8 SING N N 27 O4W C8 C13 SING N N 28 O4W C8 C2 SING N N 29 O4W C4 C2 DOUB Y N 30 O4W C4 C6 SING Y N 31 O4W C2 C3 SING Y N 32 O4W C6 C5 DOUB Y N 33 O4W C3 C1 DOUB Y N 34 O4W C5 C1 SING Y N 35 O4W C1 CL1 SING N N 36 O4W C3 H1 SING N N 37 O4W C5 H2 SING N N 38 O4W C6 H3 SING N N 39 O4W C16 H4 SING N N 40 O4W C32 H5 SING N N 41 O4W C32 H6 SING N N 42 O4W C32 H7 SING N N 43 O4W C11 H8 SING N N 44 O4W C11 H9 SING N N 45 O4W C11 H10 SING N N 46 O4W C13 H11 SING N N 47 O4W C13 H12 SING N N 48 O4W C13 H13 SING N N 49 O4W C17 H14 SING N N 50 O4W C18 H15 SING N N 51 O4W C21 H16 SING N N 52 O4W C22 H17 SING N N 53 O4W C22 H18 SING N N 54 O4W C23 H19 SING N N 55 O4W C23 H20 SING N N 56 O4W C28 H21 SING N N 57 O4W C31 H22 SING N N 58 # # 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 O4W InChI InChI 1.03 "InChI=1S/C23H22ClN5O3/c1-23(2)20-6-15(24)4-5-19(20)22(31)29(23)16-7-17(10-25-9-16)32-18-12-28(13-18)21(30)14-8-26-27(3)11-14/h4-11,18H,12-13H2,1-3H3" O4W InChIKey InChI 1.03 UBYILWVEJSMRTQ-UHFFFAOYSA-N O4W SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C" O4W SMILES CACTVS 3.385 "Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C" O4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C" O4W SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C" # _pdbx_chem_comp_identifier.comp_id O4W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-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 O4W "Create component" 2020-02-03 PDBE O4W "Initial release" 2020-06-24 RCSB ##