data_C7Q # _chem_comp.id C7Q _chem_comp.name "(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-17 _chem_comp.pdbx_modified_date 2018-04-06 _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 451.945 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7Q _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 6EZX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C7Q C1 C1 C 0 1 Y N N 49.609 -2.576 43.357 1.327 -2.261 2.179 C1 C7Q 1 C7Q C2 C2 C 0 1 Y N N 50.041 -1.728 42.322 1.917 -2.200 0.925 C2 C7Q 2 C7Q C3 C3 C 0 1 Y N N 49.301 -1.691 41.105 2.159 -0.967 0.334 C3 C7Q 3 C7Q C4 C4 C 0 1 Y N N 48.163 -2.513 40.975 1.809 0.195 0.994 C4 C7Q 4 C7Q C5 C5 C 0 1 Y N N 47.748 -3.363 42.012 1.215 0.132 2.240 C5 C7Q 5 C7Q C6 C6 C 0 1 Y N N 48.486 -3.387 43.204 0.974 -1.095 2.832 C6 C7Q 6 C7Q O7 O1 O 0 1 N N N 51.187 -0.937 42.543 2.253 -3.347 0.275 O7 C7Q 7 C7Q C8 C7 C 0 1 N N N 52.198 -1.587 43.362 1.179 -4.236 -0.044 C8 C7Q 8 C7Q C9 C8 C 0 1 N N N 46.554 -4.234 41.832 0.812 1.399 2.949 C9 C7Q 9 C7Q C10 C9 C 0 1 N N S 46.890 -5.648 42.336 0.120 2.338 1.960 C10 C7Q 10 C7Q N11 N1 N 0 1 N N N 48.057 -6.293 41.832 -1.260 1.866 1.726 N11 C7Q 11 C7Q C12 C10 C 0 1 N N N 45.704 -6.637 42.196 0.879 2.345 0.658 C12 C7Q 12 C7Q C13 C11 C 0 1 N N N 48.748 -7.235 42.576 -1.422 0.952 0.727 C13 C7Q 13 C7Q C14 C12 C 0 1 Y N N 49.932 -7.872 41.921 -2.791 0.591 0.302 C14 C7Q 14 C7Q O15 O2 O 0 1 N N N 48.377 -7.532 43.731 -0.456 0.441 0.194 O15 C7Q 15 C7Q N16 N2 N 0 1 N N N 44.743 -6.653 43.180 0.240 2.065 -0.496 N16 C7Q 16 C7Q C17 C13 C 0 1 N N N 43.635 -7.545 43.110 1.002 1.921 -1.739 C17 C7Q 17 C7Q C18 C14 C 0 1 N N N 42.448 -6.967 42.485 2.275 2.725 -1.818 C18 C7Q 18 C7Q N19 N3 N 0 1 N N N 41.273 -7.503 42.678 2.364 3.843 -1.203 N19 C7Q 19 C7Q O20 O3 O 0 1 N N N 45.687 -7.412 41.222 2.064 2.603 0.647 O20 C7Q 20 C7Q C21 C15 C 0 1 N N N 43.862 -9.041 42.889 0.987 0.553 -2.423 C21 C7Q 21 C7Q C22 C16 C 0 1 N N N 43.381 -8.565 44.224 0.211 1.722 -3.033 C22 C7Q 22 C7Q C23 C17 C 0 1 Y N N 49.660 -8.874 40.972 -3.886 1.275 0.829 C23 C7Q 23 C7Q C24 C18 C 0 1 Y N N 50.688 -9.536 40.310 -5.161 0.952 0.414 C24 C7Q 24 C7Q C25 C19 C 0 1 Y N N 52.006 -9.189 40.612 -5.355 -0.049 -0.521 C25 C7Q 25 C7Q C26 C20 C 0 1 Y N N 52.280 -8.197 41.561 -4.274 -0.735 -1.043 C26 C7Q 26 C7Q C27 C21 C 0 1 Y N N 51.251 -7.521 42.235 -2.994 -0.424 -0.635 C27 C7Q 27 C7Q C28 C22 C 0 1 N N N 51.565 -6.483 43.246 -1.820 -1.186 -1.192 C28 C7Q 28 C7Q C29 C23 C 0 1 N N N 52.563 -5.422 42.834 -2.139 -2.682 -1.190 C29 C7Q 29 C7Q CL CL1 CL 0 0 N N N 49.722 -0.690 39.776 2.901 -0.887 -1.234 CL C7Q 30 C7Q C31 C24 C 0 1 N N N 52.557 -2.935 42.833 0.133 -3.497 -0.836 C31 C7Q 31 C7Q C32 C25 C 0 1 N N N 52.195 -4.098 43.390 -1.098 -3.422 -0.392 C32 C7Q 32 C7Q H1 H1 H 0 1 N N N 50.157 -2.599 44.287 1.139 -3.218 2.642 H1 C7Q 33 C7Q H2 H2 H 0 1 N N N 47.597 -2.488 40.056 2.001 1.154 0.535 H2 C7Q 34 C7Q H3 H3 H 0 1 N N N 48.182 -4.039 44.010 0.517 -1.141 3.810 H3 C7Q 35 C7Q H4 H4 H 0 1 N N N 53.101 -0.959 43.378 1.561 -5.069 -0.634 H4 C7Q 36 C7Q H5 H5 H 0 1 N N N 51.810 -1.698 44.385 0.736 -4.616 0.877 H5 C7Q 37 C7Q H6 H6 H 0 1 N N N 45.710 -3.827 42.408 0.127 1.158 3.762 H6 C7Q 38 C7Q H7 H7 H 0 1 N N N 46.284 -4.276 40.766 1.699 1.887 3.354 H7 C7Q 39 C7Q H8 H8 H 0 1 N N N 47.042 -5.537 43.420 0.096 3.347 2.372 H8 C7Q 40 C7Q H9 H9 H 0 1 N N N 48.386 -6.059 40.917 -2.008 2.188 2.253 H9 C7Q 41 C7Q H10 H10 H 0 1 N N N 44.824 -6.028 43.957 -0.724 1.958 -0.503 H10 C7Q 42 C7Q H11 H11 H 0 1 N N N 42.543 -6.091 41.860 3.111 2.356 -2.394 H11 C7Q 43 C7Q H12 H12 H 0 1 N N N 40.552 -7.009 42.193 3.155 4.394 -1.312 H12 C7Q 44 C7Q H13 H13 H 0 1 N N N 43.185 -9.607 42.233 1.897 0.233 -2.930 H13 C7Q 45 C7Q H14 H14 H 0 1 N N N 44.885 -9.430 42.782 0.409 -0.241 -1.948 H14 C7Q 46 C7Q H15 H15 H 0 1 N N N 42.351 -8.781 44.545 -0.876 1.698 -2.960 H15 C7Q 47 C7Q H16 H16 H 0 1 N N N 44.052 -8.605 45.095 0.611 2.172 -3.942 H16 C7Q 48 C7Q H17 H17 H 0 1 N N N 48.635 -9.134 40.754 -3.736 2.056 1.561 H17 C7Q 49 C7Q H18 H18 H 0 1 N N N 50.472 -10.301 39.579 -6.010 1.482 0.821 H18 C7Q 50 C7Q H19 H19 H 0 1 N N N 52.820 -9.690 40.110 -6.356 -0.295 -0.845 H19 C7Q 51 C7Q H20 H20 H 0 1 N N N 53.307 -7.946 41.780 -4.432 -1.517 -1.771 H20 C7Q 52 C7Q H21 H21 H 0 1 N N N 50.625 -5.975 43.507 -1.625 -0.858 -2.213 H21 C7Q 53 C7Q H22 H22 H 0 1 N N N 51.966 -6.992 44.135 -0.941 -1.002 -0.576 H22 C7Q 54 C7Q H23 H23 H 0 1 N N N 53.560 -5.703 43.205 -3.121 -2.843 -0.744 H23 C7Q 55 C7Q H24 H24 H 0 1 N N N 52.585 -5.357 41.736 -2.143 -3.054 -2.215 H24 C7Q 56 C7Q H25 H25 H 0 1 N N N 53.153 -2.976 41.934 0.396 -3.030 -1.774 H25 C7Q 57 C7Q H26 H26 H 0 1 N N N 51.603 -4.070 44.293 -1.366 -3.887 0.545 H26 C7Q 58 # 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 C7Q CL C3 SING N N 1 C7Q C24 C25 DOUB Y N 2 C7Q C24 C23 SING Y N 3 C7Q C25 C26 SING Y N 4 C7Q C23 C14 DOUB Y N 5 C7Q C4 C3 DOUB Y N 6 C7Q C4 C5 SING Y N 7 C7Q C3 C2 SING Y N 8 C7Q O20 C12 DOUB N N 9 C7Q C26 C27 DOUB Y N 10 C7Q C9 C5 SING N N 11 C7Q C9 C10 SING N N 12 C7Q N11 C10 SING N N 13 C7Q N11 C13 SING N N 14 C7Q C14 C27 SING Y N 15 C7Q C14 C13 SING N N 16 C7Q C5 C6 DOUB Y N 17 C7Q C12 C10 SING N N 18 C7Q C12 N16 SING N N 19 C7Q C27 C28 SING N N 20 C7Q C2 O7 SING N N 21 C7Q C2 C1 DOUB Y N 22 C7Q C18 N19 DOUB N N 23 C7Q C18 C17 SING N N 24 C7Q O7 C8 SING N N 25 C7Q C13 O15 DOUB N N 26 C7Q C31 C8 SING N N 27 C7Q C31 C32 DOUB N E 28 C7Q C29 C28 SING N N 29 C7Q C29 C32 SING N N 30 C7Q C21 C17 SING N N 31 C7Q C21 C22 SING N N 32 C7Q C17 N16 SING N N 33 C7Q C17 C22 SING N N 34 C7Q C6 C1 SING Y N 35 C7Q C1 H1 SING N N 36 C7Q C4 H2 SING N N 37 C7Q C6 H3 SING N N 38 C7Q C8 H4 SING N N 39 C7Q C8 H5 SING N N 40 C7Q C9 H6 SING N N 41 C7Q C9 H7 SING N N 42 C7Q C10 H8 SING N N 43 C7Q N11 H9 SING N N 44 C7Q N16 H10 SING N N 45 C7Q C18 H11 SING N N 46 C7Q N19 H12 SING N N 47 C7Q C21 H13 SING N N 48 C7Q C21 H14 SING N N 49 C7Q C22 H15 SING N N 50 C7Q C22 H16 SING N N 51 C7Q C23 H17 SING N N 52 C7Q C24 H18 SING N N 53 C7Q C25 H19 SING N N 54 C7Q C26 H20 SING N N 55 C7Q C28 H21 SING N N 56 C7Q C28 H22 SING N N 57 C7Q C29 H23 SING N N 58 C7Q C29 H24 SING N N 59 C7Q C31 H25 SING N N 60 C7Q C32 H26 SING N N 61 # 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 C7Q InChI InChI 1.03 "InChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1" C7Q InChIKey InChI 1.03 CJAUYAHYMUMAOK-WEUOEPLYSA-N C7Q SMILES_CANONICAL CACTVS 3.385 "Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1cc2)C(=O)NC4(CC4)C=N" C7Q SMILES CACTVS 3.385 "Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N" C7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl)OC/C=C/CCc4ccccc4C(=O)N2" C7Q SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCC=CCOc3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=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 C7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-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 C7Q "Create component" 2017-11-17 EBI C7Q "Initial release" 2018-04-11 RCSB #