data_7DX # _chem_comp.id 7DX _chem_comp.name "(2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-12 _chem_comp.pdbx_modified_date 2017-01-20 _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 485.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DX _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 5M2B _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 7DX C4 C1 C 0 1 Y N N 4.615 -136.355 20.010 7.907 -0.010 0.038 C4 7DX 1 7DX C5 C2 C 0 1 Y N N 4.324 -135.017 19.938 7.182 -1.197 0.128 C5 7DX 2 7DX C6 C3 C 0 1 Y N N 4.638 -134.332 18.866 5.699 -1.164 0.148 C6 7DX 3 7DX C8 C4 C 0 1 Y N N 5.718 -133.934 17.026 3.721 -0.126 0.109 C8 7DX 4 7DX C10 C5 C 0 1 Y N N 6.699 -133.270 14.991 3.286 2.326 -0.046 C10 7DX 5 7DX C13 C6 C 0 1 Y N N 8.361 -135.438 15.117 0.533 1.873 0.025 C13 7DX 6 7DX C15 C7 C 0 1 Y N N 10.077 -136.752 14.268 -1.631 2.693 0.001 C15 7DX 7 7DX C17 C8 C 0 1 N N N 11.992 -138.040 13.961 -3.454 1.176 0.024 C17 7DX 8 7DX C20 C9 C 0 1 N N N 14.218 -141.166 14.410 -6.685 -0.876 -0.005 C20 7DX 9 7DX C21 C10 C 0 1 N N N 15.451 -141.823 13.764 -6.930 -2.386 -0.006 C21 7DX 10 7DX C22 C11 C 0 1 N N N 15.654 -143.153 14.397 -8.435 -2.659 0.043 C22 7DX 11 7DX C24 C12 C 0 1 N N N 14.740 -142.321 16.481 -8.778 -0.538 1.318 C24 7DX 12 7DX C26 C13 C 0 1 N N N 13.561 -140.266 12.309 -4.601 -1.205 -1.308 C26 7DX 13 7DX C23 C14 C 0 1 N N N 15.958 -142.915 15.839 -9.023 -2.048 1.316 C23 7DX 14 7DX C25 C15 C 0 1 N N N 14.477 -140.970 15.870 -7.273 -0.265 1.269 C25 7DX 15 7DX C19 C16 C 0 1 N N S 13.853 -139.850 13.731 -5.180 -0.603 -0.053 C19 7DX 16 7DX O28 O1 O 0 1 N N N 12.594 -141.017 12.119 -5.318 -1.791 -2.083 O28 7DX 17 7DX O27 O2 O 0 1 N N N 14.355 -139.871 11.454 -3.289 -1.089 -1.564 O27 7DX 18 7DX C18 C17 C 0 1 N N N 12.631 -139.314 14.461 -4.935 0.907 -0.052 C18 7DX 19 7DX O29 O3 O 0 1 N N N 12.532 -137.341 13.139 -2.672 0.250 0.072 O29 7DX 20 7DX N16 N1 N 0 1 N N N 10.807 -137.820 14.510 -3.000 2.444 0.038 N16 7DX 21 7DX C30 C18 C 0 1 Y N N 10.234 -135.921 13.186 -1.178 4.015 -0.092 C30 7DX 22 7DX C31 C19 C 0 1 Y N N 9.415 -134.816 13.082 0.160 4.275 -0.128 C31 7DX 23 7DX N14 N2 N 0 1 Y N N 9.166 -136.479 15.182 -0.791 1.680 0.056 N14 7DX 24 7DX C32 C20 C 0 1 Y N N 7.437 -135.217 16.119 1.419 0.786 0.083 C32 7DX 25 7DX C12 C21 C 0 1 Y N N 8.466 -134.577 14.059 1.054 3.187 -0.070 C12 7DX 26 7DX C11 C22 C 0 1 Y N N 7.624 -133.486 13.998 2.444 3.389 -0.104 C11 7DX 27 7DX C9 C23 C 0 1 Y N N 6.594 -134.133 16.052 2.784 1.016 0.048 C9 7DX 28 7DX N7 N3 N 0 1 Y N N 5.553 -134.771 18.020 5.018 -0.036 0.084 N7 7DX 29 7DX S33 S1 S 0 1 Y N N 4.820 -132.743 17.247 3.255 -1.820 0.225 S33 7DX 30 7DX C34 C24 C 0 1 Y N N 4.123 -133.168 18.559 4.954 -2.287 0.229 C34 7DX 31 7DX C35 C25 C 0 1 Y N N 3.740 -134.416 21.011 7.856 -2.415 0.197 C35 7DX 32 7DX C1 C26 C 0 1 Y N N 3.446 -135.153 22.138 9.236 -2.440 0.177 C1 7DX 33 7DX C2 C27 C 0 1 Y N N 3.728 -136.491 22.217 9.950 -1.259 0.088 C2 7DX 34 7DX C3 C28 C 0 1 Y N N 4.319 -137.096 21.136 9.286 -0.047 0.019 C3 7DX 35 7DX H1 H1 H 0 1 N N N 5.086 -136.839 19.167 7.390 0.936 -0.021 H1 7DX 36 7DX H3 H3 H 0 1 N N N 6.047 -132.411 14.935 4.354 2.487 -0.077 H3 7DX 37 7DX H4 H4 H 0 1 N N N 13.369 -141.856 14.297 -7.164 -0.429 -0.876 H4 7DX 38 7DX H5 H5 H 0 1 N N N 15.284 -141.946 12.684 -6.511 -2.821 -0.914 H5 7DX 39 7DX H6 H6 H 0 1 N N N 16.338 -141.193 13.929 -6.451 -2.833 0.865 H6 7DX 40 7DX H7 H7 H 0 1 N N N 14.742 -143.760 14.300 -8.913 -2.212 -0.829 H7 7DX 41 7DX H8 H8 H 0 1 N N N 16.494 -143.675 13.916 -8.609 -3.735 0.041 H8 7DX 42 7DX H9 H9 H 0 1 N N N 13.875 -142.978 16.310 -9.256 -0.091 0.446 H9 7DX 43 7DX H10 H10 H 0 1 N N N 14.909 -142.211 17.562 -9.197 -0.103 2.225 H10 7DX 44 7DX H11 H11 H 0 1 N N N 16.211 -143.867 16.329 -10.095 -2.242 1.351 H11 7DX 45 7DX H12 H12 H 0 1 N N N 16.805 -142.219 15.931 -8.544 -2.495 2.188 H12 7DX 46 7DX H13 H13 H 0 1 N N N 15.353 -140.320 16.010 -6.794 -0.712 2.141 H13 7DX 47 7DX H14 H14 H 0 1 N N N 13.599 -140.509 16.346 -7.098 0.811 1.270 H14 7DX 48 7DX H15 H15 H 0 1 N N N 14.688 -139.136 13.776 -4.702 -1.050 0.818 H15 7DX 49 7DX H16 H16 H 0 1 N N N 14.116 -140.232 10.608 -2.964 -1.491 -2.381 H16 7DX 50 7DX H17 H17 H 0 1 N N N 12.928 -139.140 15.506 -5.430 1.355 0.810 H17 7DX 51 7DX H18 H18 H 0 1 N N N 11.861 -140.099 14.425 -5.337 1.341 -0.967 H18 7DX 52 7DX H19 H19 H 0 1 N N N 10.447 -138.504 15.144 -3.626 3.184 0.075 H19 7DX 53 7DX H20 H20 H 0 1 N N N 10.981 -136.128 12.434 -1.888 4.828 -0.135 H20 7DX 54 7DX H21 H21 H 0 1 N N N 9.514 -134.142 12.244 0.525 5.288 -0.201 H21 7DX 55 7DX H22 H22 H 0 1 N N N 7.376 -135.896 16.956 1.039 -0.222 0.156 H22 7DX 56 7DX H23 H23 H 0 1 N N N 7.692 -132.799 13.167 2.842 4.391 -0.175 H23 7DX 57 7DX H24 H24 H 0 1 N N N 3.370 -132.621 19.107 5.334 -3.296 0.285 H24 7DX 58 7DX H26 H26 H 0 1 N N N 3.507 -133.362 20.979 7.299 -3.338 0.267 H26 7DX 59 7DX H27 H27 H 0 1 N N N 2.981 -134.663 22.981 9.759 -3.383 0.232 H27 7DX 60 7DX H28 H28 H 0 1 N N N 3.491 -137.055 23.107 11.030 -1.283 0.073 H28 7DX 61 7DX H29 H29 H 0 1 N N N 4.552 -138.150 21.167 9.849 0.872 -0.051 H29 7DX 62 # 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 7DX C4 C5 DOUB Y N 1 7DX C4 C3 SING Y N 2 7DX C5 C6 SING N N 3 7DX C5 C35 SING Y N 4 7DX C6 N7 SING Y N 5 7DX C6 C34 DOUB Y N 6 7DX C8 C9 SING N N 7 7DX C8 N7 DOUB Y N 8 7DX C8 S33 SING Y N 9 7DX C10 C11 DOUB Y N 10 7DX C10 C9 SING Y N 11 7DX C13 N14 DOUB Y N 12 7DX C13 C32 SING Y N 13 7DX C13 C12 SING Y N 14 7DX C15 N16 SING N N 15 7DX C15 C30 DOUB Y N 16 7DX C15 N14 SING Y N 17 7DX C17 C18 SING N N 18 7DX C17 O29 DOUB N N 19 7DX C17 N16 SING N N 20 7DX C20 C21 SING N N 21 7DX C20 C25 SING N N 22 7DX C20 C19 SING N N 23 7DX C21 C22 SING N N 24 7DX C22 C23 SING N N 25 7DX C24 C23 SING N N 26 7DX C24 C25 SING N N 27 7DX C26 C19 SING N N 28 7DX C26 O28 DOUB N N 29 7DX C26 O27 SING N N 30 7DX C19 C18 SING N N 31 7DX C30 C31 SING Y N 32 7DX C31 C12 DOUB Y N 33 7DX C32 C9 DOUB Y N 34 7DX C12 C11 SING Y N 35 7DX S33 C34 SING Y N 36 7DX C35 C1 DOUB Y N 37 7DX C1 C2 SING Y N 38 7DX C2 C3 DOUB Y N 39 7DX C4 H1 SING N N 40 7DX C10 H3 SING N N 41 7DX C20 H4 SING N N 42 7DX C21 H5 SING N N 43 7DX C21 H6 SING N N 44 7DX C22 H7 SING N N 45 7DX C22 H8 SING N N 46 7DX C24 H9 SING N N 47 7DX C24 H10 SING N N 48 7DX C23 H11 SING N N 49 7DX C23 H12 SING N N 50 7DX C25 H13 SING N N 51 7DX C25 H14 SING N N 52 7DX C19 H15 SING N N 53 7DX O27 H16 SING N N 54 7DX C18 H17 SING N N 55 7DX C18 H18 SING N N 56 7DX N16 H19 SING N N 57 7DX C30 H20 SING N N 58 7DX C31 H21 SING N N 59 7DX C32 H22 SING N N 60 7DX C11 H23 SING N N 61 7DX C34 H24 SING N N 62 7DX C35 H26 SING N N 63 7DX C1 H27 SING N N 64 7DX C2 H28 SING N N 65 7DX C3 H29 SING N N 66 # 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 7DX InChI InChI 1.03 "InChI=1S/C28H27N3O3S/c32-26(16-22(28(33)34)18-7-3-1-4-8-18)31-25-14-13-20-11-12-21(15-23(20)29-25)27-30-24(17-35-27)19-9-5-2-6-10-19/h2,5-6,9-15,17-18,22H,1,3-4,7-8,16H2,(H,33,34)(H,29,31,32)/t22-/m0/s1" 7DX InChIKey InChI 1.03 APWRCWKBBYBSJJ-QFIPXVFZSA-N 7DX SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5" 7DX SMILES CACTVS 3.385 "OC(=O)[CH](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5" 7DX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)C[C@@H](C5CCCCC5)C(=O)O" 7DX SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)CC(C5CCCCC5)C(=O)O" # 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 7DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DX "Create component" 2016-10-12 RCSB 7DX "Initial release" 2017-01-25 RCSB #