data_6ZO # _chem_comp.id 6ZO _chem_comp.name "(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 Cl2 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-01 _chem_comp.pdbx_modified_date 2016-08-05 _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 478.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZO _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 5L0K _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 6ZO C7 C1 C 0 1 N N N -25.076 18.526 -12.864 -4.973 1.112 -1.360 C7 6ZO 1 6ZO C6 C2 C 0 1 Y N N -27.648 21.430 -14.654 -8.229 -0.875 0.566 C6 6ZO 2 6ZO C1 C3 C 0 1 Y N N -26.015 19.523 -13.475 -6.124 0.412 -0.684 C1 6ZO 3 6ZO C5 C4 C 0 1 Y N N -26.274 21.466 -14.870 -7.463 -1.549 -0.368 C5 6ZO 4 6ZO C4 C5 C 0 1 Y N N -28.200 20.438 -13.847 -7.943 0.442 0.875 C4 6ZO 5 6ZO C3 C6 C 0 1 Y N N -25.464 20.512 -14.277 -6.410 -0.904 -0.993 C3 6ZO 6 6ZO C2 C7 C 0 1 Y N N -27.387 19.482 -13.251 -6.886 1.084 0.254 C2 6ZO 7 6ZO O32 O1 O 0 1 N N N -23.110 9.831 -24.735 11.682 -0.551 0.043 O32 6ZO 8 6ZO C30 C8 C 0 1 N N N -22.956 10.179 -23.585 10.483 -0.351 0.069 C30 6ZO 9 6ZO O29 O2 O 0 1 N N N -21.720 10.473 -23.030 9.543 -1.299 0.203 O29 6ZO 10 6ZO C26 C9 C 0 1 Y N N -22.025 10.785 -21.738 8.320 -0.714 0.191 C26 6ZO 11 6ZO C24 C10 C 0 1 Y N N -21.174 11.175 -20.711 7.036 -1.214 0.293 C24 6ZO 12 6ZO N31 N1 N 0 1 N N N -23.998 10.240 -22.659 9.894 0.857 -0.024 N31 6ZO 13 6ZO C28 C11 C 0 1 Y N N -23.370 10.677 -21.510 8.520 0.661 0.044 C28 6ZO 14 6ZO C27 C12 C 0 1 Y N N -23.941 10.935 -20.283 7.434 1.527 -0.002 C27 6ZO 15 6ZO C25 C13 C 0 1 Y N N -23.101 11.326 -19.245 6.162 1.038 0.097 C25 6ZO 16 6ZO C23 C14 C 0 1 Y N N -21.713 11.451 -19.446 5.946 -0.338 0.247 C23 6ZO 17 6ZO C21 C15 C 0 1 N N N -20.823 11.873 -18.327 4.578 -0.860 0.354 C21 6ZO 18 6ZO O22 O3 O 0 1 N N N -19.720 11.389 -18.201 4.392 -2.052 0.482 O22 6ZO 19 6ZO C20 C16 C 0 1 N N N -21.286 12.917 -17.319 3.405 0.084 0.305 C20 6ZO 20 6ZO C17 C17 C 0 1 N N N -20.292 14.086 -17.161 2.104 -0.711 0.436 C17 6ZO 21 6ZO N16 N2 N 0 1 N N N -20.717 15.145 -16.213 0.961 0.210 0.388 N16 6ZO 22 6ZO C14 C18 C 0 1 N N N -22.017 15.776 -16.544 0.855 0.850 -0.930 C14 6ZO 23 6ZO C12 C19 C 0 1 N N N -22.203 17.022 -15.671 -0.230 1.931 -0.884 C12 6ZO 24 6ZO C15 C20 C 0 1 N N N -20.743 14.703 -14.803 -0.286 -0.479 0.747 C15 6ZO 25 6ZO C13 C21 C 0 1 N N N -21.032 15.873 -13.849 -1.419 0.547 0.861 C13 6ZO 26 6ZO N11 N3 N 0 1 N N N -22.237 16.647 -14.236 -1.474 1.323 -0.387 N11 6ZO 27 6ZO C9 C22 C 0 1 N N N -23.277 17.003 -13.379 -2.634 1.473 -1.057 C9 6ZO 28 6ZO O10 O4 O 0 1 N N N -23.224 16.657 -12.217 -2.661 2.118 -2.087 O10 6ZO 29 6ZO O8 O5 O 0 1 N N N -24.365 17.724 -13.806 -3.761 0.909 -0.586 O8 6ZO 30 6ZO CL19 CL1 CL 0 0 N N N -25.569 22.673 -15.864 -7.822 -3.202 -0.757 CL19 6ZO 31 6ZO CL18 CL2 CL 0 0 N N N -29.896 20.406 -13.596 -8.909 1.290 2.042 CL18 6ZO 32 6ZO H1 H1 H 0 1 N N N -25.661 17.857 -12.216 -4.838 0.704 -2.361 H1 6ZO 33 6ZO H2 H2 H 0 1 N N N -24.341 19.075 -12.257 -5.186 2.179 -1.428 H2 6ZO 34 6ZO H3 H3 H 0 1 N N N -28.286 22.171 -15.112 -9.054 -1.377 1.051 H3 6ZO 35 6ZO H4 H4 H 0 1 N N N -24.397 20.538 -14.440 -5.812 -1.430 -1.722 H4 6ZO 36 6ZO H5 H5 H 0 1 N N N -27.815 18.716 -12.621 -6.662 2.112 0.495 H5 6ZO 37 6ZO H6 H6 H 0 1 N N N -20.112 11.264 -20.885 6.875 -2.276 0.407 H6 6ZO 38 6ZO H7 H7 H 0 1 N N N -24.964 10.021 -22.795 10.347 1.709 -0.124 H7 6ZO 39 6ZO H8 H8 H 0 1 N N N -25.006 10.837 -20.132 7.595 2.589 -0.116 H8 6ZO 40 6ZO H9 H9 H 0 1 N N N -23.519 11.536 -18.272 5.321 1.715 0.061 H9 6ZO 41 6ZO H10 H10 H 0 1 N N N -22.253 13.322 -17.653 3.479 0.799 1.125 H10 6ZO 42 6ZO H11 H11 H 0 1 N N N -21.411 12.429 -16.341 3.409 0.619 -0.645 H11 6ZO 43 6ZO H12 H12 H 0 1 N N N -19.335 13.675 -16.807 2.030 -1.425 -0.384 H12 6ZO 44 6ZO H13 H13 H 0 1 N N N -20.150 14.549 -18.149 2.100 -1.246 1.386 H13 6ZO 45 6ZO H15 H15 H 0 1 N N N -22.027 16.064 -17.605 1.811 1.306 -1.190 H15 6ZO 46 6ZO H16 H16 H 0 1 N N N -22.833 15.064 -16.349 0.593 0.102 -1.678 H16 6ZO 47 6ZO H17 H17 H 0 1 N N N -21.366 17.715 -15.845 0.079 2.732 -0.213 H17 6ZO 48 6ZO H18 H18 H 0 1 N N N -23.149 17.515 -15.939 -0.393 2.329 -1.886 H18 6ZO 49 6ZO H19 H19 H 0 1 N N N -21.527 13.941 -14.682 -0.533 -1.209 -0.024 H19 6ZO 50 6ZO H20 H20 H 0 1 N N N -19.766 14.267 -14.547 -0.158 -0.988 1.702 H20 6ZO 51 6ZO H21 H21 H 0 1 N N N -21.183 15.471 -12.836 -2.366 0.030 1.014 H21 6ZO 52 6ZO H22 H22 H 0 1 N N N -20.165 16.550 -13.850 -1.225 1.213 1.702 H22 6ZO 53 # 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 6ZO O32 C30 DOUB N N 1 6ZO C30 O29 SING N N 2 6ZO C30 N31 SING N N 3 6ZO O29 C26 SING N N 4 6ZO N31 C28 SING N N 5 6ZO C26 C28 DOUB Y N 6 6ZO C26 C24 SING Y N 7 6ZO C28 C27 SING Y N 8 6ZO C24 C23 DOUB Y N 9 6ZO C27 C25 DOUB Y N 10 6ZO C23 C25 SING Y N 11 6ZO C23 C21 SING N N 12 6ZO C21 O22 DOUB N N 13 6ZO C21 C20 SING N N 14 6ZO C20 C17 SING N N 15 6ZO C17 N16 SING N N 16 6ZO C14 N16 SING N N 17 6ZO C14 C12 SING N N 18 6ZO N16 C15 SING N N 19 6ZO CL19 C5 SING N N 20 6ZO C12 N11 SING N N 21 6ZO C5 C6 DOUB Y N 22 6ZO C5 C3 SING Y N 23 6ZO C15 C13 SING N N 24 6ZO C6 C4 SING Y N 25 6ZO C3 C1 DOUB Y N 26 6ZO N11 C13 SING N N 27 6ZO N11 C9 SING N N 28 6ZO C4 CL18 SING N N 29 6ZO C4 C2 DOUB Y N 30 6ZO O8 C9 SING N N 31 6ZO O8 C7 SING N N 32 6ZO C1 C2 SING Y N 33 6ZO C1 C7 SING N N 34 6ZO C9 O10 DOUB N N 35 6ZO C7 H1 SING N N 36 6ZO C7 H2 SING N N 37 6ZO C6 H3 SING N N 38 6ZO C3 H4 SING N N 39 6ZO C2 H5 SING N N 40 6ZO C24 H6 SING N N 41 6ZO N31 H7 SING N N 42 6ZO C27 H8 SING N N 43 6ZO C25 H9 SING N N 44 6ZO C20 H10 SING N N 45 6ZO C20 H11 SING N N 46 6ZO C17 H12 SING N N 47 6ZO C17 H13 SING N N 48 6ZO C14 H15 SING N N 49 6ZO C14 H16 SING N N 50 6ZO C12 H17 SING N N 51 6ZO C12 H18 SING N N 52 6ZO C15 H19 SING N N 53 6ZO C15 H20 SING N N 54 6ZO C13 H21 SING N N 55 6ZO C13 H22 SING N N 56 # 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 6ZO SMILES ACDLabs 12.01 "C(c1cc(cc(c1)Cl)Cl)OC(N4CCN(CCC(c3cc2OC(=O)Nc2cc3)=O)CC4)=O" 6ZO InChI InChI 1.03 "InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)" 6ZO InChIKey InChI 1.03 JMSUDQYHPSNBSN-UHFFFAOYSA-N 6ZO SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1" 6ZO SMILES CACTVS 3.385 "Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1" 6ZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)OC(=O)N2" 6ZO SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)OC(=O)N2" # 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 6ZO "SYSTEMATIC NAME" ACDLabs 12.01 "(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" 6ZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[3,5-bis(chloranyl)phenyl]methyl 4-[3-oxidanylidene-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZO "Create component" 2016-08-01 RCSB 6ZO "Initial release" 2016-08-10 RCSB #