data_N9Q # _chem_comp.id N9Q _chem_comp.name "4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-21 _chem_comp.pdbx_modified_date 2020-02-07 _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 389.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9Q _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 6THP _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 N9Q C2 C1 C 0 1 Y N N -24.735 2.492 -41.665 -5.279 -0.030 0.078 C2 N9Q 1 N9Q C3 C2 C 0 1 Y N N -23.663 2.977 -40.898 -3.974 -0.326 0.419 C3 N9Q 2 N9Q C41 C3 C 0 1 N N N -17.705 5.321 -35.473 4.586 -1.966 0.593 C41 N9Q 3 N9Q C44 C4 C 0 1 N N N -18.578 6.503 -35.195 5.511 -1.130 -0.254 C44 N9Q 4 N9Q C12 C5 C 0 1 Y N N -21.203 3.127 -40.377 -1.854 -1.582 0.037 C12 N9Q 5 N9Q C13 C6 C 0 1 Y N N -20.188 2.243 -39.999 -1.136 -2.516 -0.707 C13 N9Q 6 N9Q C15 C7 C 0 1 Y N N -19.122 2.685 -39.205 0.170 -2.808 -0.369 C15 N9Q 7 N9Q C17 C8 C 0 1 Y N N -19.065 4.025 -38.784 0.766 -2.175 0.706 C17 N9Q 8 N9Q C18 C9 C 0 1 Y N N -20.083 4.927 -39.143 0.059 -1.247 1.449 C18 N9Q 9 N9Q C20 C10 C 0 1 Y N N -21.150 4.462 -39.927 -1.248 -0.947 1.119 C20 N9Q 10 N9Q C22 C11 C 0 1 N N N -17.892 4.455 -37.898 2.192 -2.499 1.071 C22 N9Q 11 N9Q C25 C12 C 0 1 N N R -18.442 4.387 -36.453 3.137 -1.558 0.321 C25 N9Q 12 N9Q C29 C13 C 0 1 N N N -19.459 2.248 -35.760 2.417 0.738 -0.067 C29 N9Q 13 N9Q CL1 CL1 CL 0 0 N N N -26.369 2.980 -41.263 -6.174 1.134 1.003 CL1 N9Q 14 N9Q C5 C14 C 0 1 Y N N -22.336 2.608 -41.213 -3.256 -1.260 -0.325 C5 N9Q 15 N9Q C6 C15 C 0 1 Y N N -22.119 1.719 -42.293 -3.860 -1.891 -1.411 C6 N9Q 16 N9Q C8 C16 C 0 1 Y N N -23.206 1.248 -43.049 -5.165 -1.588 -1.744 C8 N9Q 17 N9Q C10 C17 C 0 1 Y N N -24.514 1.623 -42.733 -5.872 -0.656 -1.006 C10 N9Q 18 N9Q N27 N1 N 0 1 N N N -18.363 3.010 -35.965 2.922 -0.183 0.778 N27 N9Q 19 N9Q O30 O1 O 0 1 N N N -20.605 2.609 -35.996 2.228 0.453 -1.230 O30 N9Q 20 N9Q C31 C18 C 0 1 N N N -19.231 0.859 -35.231 2.089 2.120 0.434 C31 N9Q 21 N9Q C34 C19 C 0 1 N N N -19.847 0.686 -33.820 1.536 2.962 -0.718 C34 N9Q 22 N9Q C37 C20 C 0 1 N N N -19.593 -0.662 -33.193 1.207 4.345 -0.217 C37 N9Q 23 N9Q O38 O2 O 0 1 N N N -19.954 -0.898 -32.064 0.705 5.262 -1.059 O38 N9Q 24 N9Q O39 O3 O 0 1 N N N -18.964 -1.585 -33.938 1.396 4.628 0.942 O39 N9Q 25 N9Q O45 O4 O 0 1 N N N -19.539 6.465 -34.459 6.840 -1.232 -0.097 O45 N9Q 26 N9Q O46 O5 O 0 1 N N N -18.241 7.600 -35.839 5.056 -0.368 -1.074 O46 N9Q 27 N9Q H1 H1 H 0 1 N N N -23.854 3.635 -40.063 -3.510 0.167 1.261 H1 N9Q 28 N9Q H2 H2 H 0 1 N N N -17.497 4.785 -34.535 4.720 -3.019 0.346 H2 N9Q 29 N9Q H3 H3 H 0 1 N N N -16.758 5.656 -35.921 4.816 -1.808 1.647 H3 N9Q 30 N9Q H4 H4 H 0 1 N N N -20.226 1.213 -40.321 -1.602 -3.011 -1.547 H4 N9Q 31 N9Q H5 H5 H 0 1 N N N -18.343 1.995 -38.916 0.727 -3.532 -0.945 H5 N9Q 32 N9Q H6 H6 H 0 1 N N N -20.044 5.957 -38.822 0.529 -0.756 2.288 H6 N9Q 33 N9Q H7 H7 H 0 1 N N N -21.947 5.141 -40.191 -1.799 -0.222 1.699 H7 N9Q 34 N9Q H8 H8 H 0 1 N N N -17.041 3.769 -38.021 2.330 -2.372 2.145 H8 N9Q 35 N9Q H9 H9 H 0 1 N N N -17.576 5.479 -38.144 2.412 -3.530 0.796 H9 N9Q 36 N9Q H10 H10 H 0 1 N N N -19.498 4.694 -36.481 2.937 -1.620 -0.749 H10 N9Q 37 N9Q H11 H11 H 0 1 N N N -21.116 1.402 -42.537 -3.308 -2.615 -1.991 H11 N9Q 38 N9Q H12 H12 H 0 1 N N N -23.028 0.588 -43.885 -5.633 -2.073 -2.588 H12 N9Q 39 N9Q H13 H13 H 0 1 N N N -25.345 1.244 -43.309 -6.893 -0.422 -1.270 H13 N9Q 40 N9Q H14 H14 H 0 1 N N N -17.463 2.618 -35.776 3.143 0.065 1.690 H14 N9Q 41 N9Q H15 H15 H 0 1 N N N -19.695 0.134 -35.916 1.342 2.053 1.225 H15 N9Q 42 N9Q H16 H16 H 0 1 N N N -18.149 0.670 -35.175 2.992 2.589 0.826 H16 N9Q 43 N9Q H17 H17 H 0 1 N N N -19.422 1.458 -33.162 2.282 3.030 -1.509 H17 N9Q 44 N9Q H18 H18 H 0 1 N N N -20.935 0.830 -33.899 0.633 2.493 -1.109 H18 N9Q 45 N9Q H19 H19 H 0 1 N N N -19.721 -1.790 -31.836 0.510 6.135 -0.691 H19 N9Q 46 N9Q H20 H20 H 0 1 N N N -19.961 7.316 -34.445 7.393 -0.676 -0.663 H20 N9Q 47 # # 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 N9Q C8 C10 DOUB Y N 1 N9Q C8 C6 SING Y N 2 N9Q C10 C2 SING Y N 3 N9Q C6 C5 DOUB Y N 4 N9Q C2 CL1 SING N N 5 N9Q C2 C3 DOUB Y N 6 N9Q C5 C3 SING Y N 7 N9Q C5 C12 SING N N 8 N9Q C12 C13 DOUB Y N 9 N9Q C12 C20 SING Y N 10 N9Q C13 C15 SING Y N 11 N9Q C20 C18 DOUB Y N 12 N9Q C15 C17 DOUB Y N 13 N9Q C18 C17 SING Y N 14 N9Q C17 C22 SING N N 15 N9Q C22 C25 SING N N 16 N9Q C25 N27 SING N N 17 N9Q C25 C41 SING N N 18 N9Q O30 C29 DOUB N N 19 N9Q N27 C29 SING N N 20 N9Q O46 C44 DOUB N N 21 N9Q C29 C31 SING N N 22 N9Q C41 C44 SING N N 23 N9Q C31 C34 SING N N 24 N9Q C44 O45 SING N N 25 N9Q O39 C37 DOUB N N 26 N9Q C34 C37 SING N N 27 N9Q C37 O38 SING N N 28 N9Q C3 H1 SING N N 29 N9Q C41 H2 SING N N 30 N9Q C41 H3 SING N N 31 N9Q C13 H4 SING N N 32 N9Q C15 H5 SING N N 33 N9Q C18 H6 SING N N 34 N9Q C20 H7 SING N N 35 N9Q C22 H8 SING N N 36 N9Q C22 H9 SING N N 37 N9Q C25 H10 SING N N 38 N9Q C6 H11 SING N N 39 N9Q C8 H12 SING N N 40 N9Q C10 H13 SING N N 41 N9Q N27 H14 SING N N 42 N9Q C31 H15 SING N N 43 N9Q C31 H16 SING N N 44 N9Q C34 H17 SING N N 45 N9Q C34 H18 SING N N 46 N9Q O38 H19 SING N N 47 N9Q O45 H20 SING N N 48 # # 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 N9Q InChI InChI 1.03 "InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1" N9Q InChIKey InChI 1.03 ZBGYPMPWJWNWEA-QGZVFWFLSA-N N9Q SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2" N9Q SMILES CACTVS 3.385 "OC(=O)CCC(=O)N[CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2" N9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)c2ccc(cc2)C[C@H](CC(=O)O)NC(=O)CCC(=O)O" N9Q SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)c2ccc(cc2)CC(CC(=O)O)NC(=O)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id N9Q _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 "4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-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 N9Q "Create component" 2019-11-21 PDBE N9Q "Initial release" 2020-02-12 RCSB ##