data_JPB # _chem_comp.id JPB _chem_comp.name "~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 Cl3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2019-08-02 _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 321.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPB _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 6R1K _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 JPB C4 C1 C 0 1 N N S 24.258 18.067 -7.044 -2.754 0.572 0.366 C4 JPB 1 JPB C5 C2 C 0 1 N N N 25.892 19.840 -7.163 -0.383 0.250 0.829 C5 JPB 2 JPB C6 C3 C 0 1 Y N N 26.265 21.159 -7.762 1.016 0.106 0.382 C6 JPB 3 JPB C11 C4 C 0 1 Y N N 26.375 22.280 -6.939 1.535 -1.160 0.094 C11 JPB 4 JPB C7 C5 C 0 1 Y N N 26.597 21.283 -9.112 1.828 1.235 0.241 C7 JPB 5 JPB C8 C6 C 0 1 Y N N 26.990 22.497 -9.651 3.136 1.093 -0.178 C8 JPB 6 JPB C9 C7 C 0 1 Y N N 27.070 23.586 -8.808 3.644 -0.165 -0.457 C9 JPB 7 JPB C10 C8 C 0 1 Y N N 26.758 23.505 -7.463 2.844 -1.287 -0.323 C10 JPB 8 JPB N1 N1 N 0 1 N N N 23.387 16.378 -8.366 -4.473 -0.778 -0.431 N1 JPB 9 JPB N2 N2 N 0 1 N N N 24.707 19.341 -7.488 -1.365 0.429 -0.077 N2 JPB 10 JPB C3 C9 C 0 1 N N N 22.734 18.033 -6.854 -3.578 1.356 -0.676 C3 JPB 11 JPB O1 O1 O 0 1 N N N 25.573 16.994 -8.791 -3.108 -1.705 1.124 O1 JPB 12 JPB C1 C10 C 0 1 N N N 24.530 17.087 -8.152 -3.440 -0.775 0.421 C1 JPB 13 JPB C2 C11 C 0 1 N N N 22.305 16.835 -7.655 -4.643 0.369 -1.100 C2 JPB 14 JPB O2 O2 O 0 1 N N N 21.218 16.290 -7.658 -5.513 0.583 -1.918 O2 JPB 15 JPB O3 O3 O 0 1 N N N 26.640 19.261 -6.376 -0.651 0.208 2.014 O3 JPB 16 JPB CL1 CL1 CL 0 0 N N N 26.500 19.925 -10.196 1.193 2.813 0.589 CL1 JPB 17 JPB CL2 CL2 CL 0 0 N N N 27.582 25.107 -9.466 5.289 -0.334 -0.984 CL2 JPB 18 JPB CL3 CL3 CL 0 0 N N N 25.971 22.179 -5.235 0.534 -2.568 0.261 CL3 JPB 19 JPB H1 H1 H 0 1 N N N 24.763 17.755 -6.118 -2.796 1.064 1.338 H1 JPB 20 JPB H2 H2 H 0 1 N N N 27.227 22.588 -10.701 3.764 1.964 -0.288 H2 JPB 21 JPB H3 H3 H 0 1 N N N 26.812 24.380 -6.832 3.247 -2.265 -0.543 H3 JPB 22 JPB H4 H4 H 0 1 N N N 23.340 15.595 -8.986 -5.051 -1.548 -0.553 H4 JPB 23 JPB H5 H5 H 0 1 N N N 24.103 19.884 -8.071 -1.151 0.463 -1.023 H5 JPB 24 JPB H6 H6 H 0 1 N N N 22.269 18.952 -7.242 -4.030 2.237 -0.222 H6 JPB 25 JPB H7 H7 H 0 1 N N N 22.473 17.910 -5.793 -2.954 1.639 -1.524 H7 JPB 26 # # 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 JPB CL1 C7 SING N N 1 JPB C8 C7 DOUB Y N 2 JPB C8 C9 SING Y N 3 JPB CL2 C9 SING N N 4 JPB C7 C6 SING Y N 5 JPB C9 C10 DOUB Y N 6 JPB O1 C1 DOUB N N 7 JPB N1 C1 SING N N 8 JPB N1 C2 SING N N 9 JPB C1 C4 SING N N 10 JPB C6 C5 SING N N 11 JPB C6 C11 DOUB Y N 12 JPB O2 C2 DOUB N N 13 JPB C2 C3 SING N N 14 JPB N2 C5 SING N N 15 JPB N2 C4 SING N N 16 JPB C10 C11 SING Y N 17 JPB C5 O3 DOUB N N 18 JPB C4 C3 SING N N 19 JPB C11 CL3 SING N N 20 JPB C4 H1 SING N N 21 JPB C8 H2 SING N N 22 JPB C10 H3 SING N N 23 JPB N1 H4 SING N N 24 JPB N2 H5 SING N N 25 JPB C3 H6 SING N N 26 JPB C3 H7 SING N N 27 # # 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 JPB InChI InChI 1.03 "InChI=1S/C11H7Cl3N2O3/c12-4-1-5(13)9(6(14)2-4)11(19)15-7-3-8(17)16-10(7)18/h1-2,7H,3H2,(H,15,19)(H,16,17,18)/t7-/m0/s1" JPB InChIKey InChI 1.03 LBWIBZYKUVIBKH-ZETCQYMHSA-N JPB SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)NC2=O)c(Cl)c1" JPB SMILES CACTVS 3.385 "Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl)c1" JPB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2=O)Cl)Cl" JPB SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1Cl)C(=O)NC2CC(=O)NC2=O)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id JPB _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 "~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JPB "Create component" 2019-03-14 RCSB JPB "Initial release" 2019-08-07 RCSB ##