data_R3P # _chem_comp.id R3P _chem_comp.name "2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-29 _chem_comp.pdbx_modified_date 2020-06-26 _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 315.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R3P _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 6VMZ _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 R3P CL1 CL1 CL 0 0 N N N -11.191 -16.460 -4.126 -2.685 2.653 0.239 CL1 R3P 1 R3P C14 C1 C 0 1 Y N N -9.809 -16.856 -5.202 -3.304 1.052 -0.025 C14 R3P 2 R3P C13 C2 C 0 1 Y N N -9.909 -16.524 -6.550 -4.621 0.872 -0.397 C13 R3P 3 R3P C12 C3 C 0 1 Y N N -8.860 -16.813 -7.399 -5.114 -0.402 -0.613 C12 R3P 4 R3P C11 C4 C 0 1 Y N N -7.721 -17.441 -6.908 -4.293 -1.505 -0.460 C11 R3P 5 R3P C10 C5 C 0 1 Y N N -7.629 -17.779 -5.564 -2.973 -1.340 -0.089 C10 R3P 6 R3P CL CL2 CL 0 0 N N N -6.149 -18.577 -4.931 -1.944 -2.725 0.103 CL R3P 7 R3P C9 C6 C 0 1 Y N N -8.669 -17.484 -4.699 -2.468 -0.056 0.131 C9 R3P 8 R3P C8 C7 C 0 1 N N N -8.560 -17.878 -3.239 -1.056 0.128 0.523 C8 R3P 9 R3P O O1 O 0 1 N N N -7.885 -17.207 -2.480 -0.747 0.142 1.699 O R3P 10 R3P N1 N1 N 0 1 N N N -9.246 -18.977 -2.877 -0.108 0.282 -0.424 N1 R3P 11 R3P C5 C8 C 0 1 N N N -9.499 -19.479 -1.526 1.292 0.465 -0.036 C5 R3P 12 R3P C4 C9 C 0 1 N N N -10.508 -18.553 -0.858 2.038 1.211 -1.146 C4 R3P 13 R3P C3 C10 C 0 1 N N N -11.040 -19.100 0.464 3.513 1.345 -0.762 C3 R3P 14 R3P C6 C11 C 0 1 N N N -8.291 -19.690 -0.611 1.947 -0.902 0.179 C6 R3P 15 R3P C7 C12 C 0 1 N N N -8.609 -19.326 0.842 3.425 -0.707 0.524 C7 R3P 16 R3P N N2 N 0 1 N N N -9.975 -19.693 1.304 4.094 0.010 -0.569 N R3P 17 R3P C1 C13 C 0 1 N N N -10.030 -21.152 1.579 5.541 0.095 -0.335 C1 R3P 18 R3P C2 C14 C 0 1 N N N -11.191 -21.909 0.916 5.800 0.712 1.041 C2 R3P 19 R3P C C15 C 0 1 N N N -10.032 -21.316 3.104 6.149 -1.308 -0.387 C R3P 20 R3P H1 H1 H 0 1 N N N -10.800 -16.044 -6.928 -5.269 1.728 -0.519 H1 R3P 21 R3P H2 H2 H 0 1 N N N -8.924 -16.551 -8.445 -6.146 -0.537 -0.904 H2 R3P 22 R3P H3 H3 H 0 1 N N N -6.903 -17.667 -7.576 -4.685 -2.496 -0.630 H3 R3P 23 R3P H4 H4 H 0 1 N N N -9.631 -19.518 -3.624 -0.354 0.271 -1.362 H4 R3P 24 R3P H5 H5 H 0 1 N N N -9.990 -20.458 -1.627 1.342 1.042 0.887 H5 R3P 25 R3P H6 H6 H 0 1 N N N -10.021 -17.585 -0.666 1.954 0.653 -2.079 H6 R3P 26 R3P H7 H7 H 0 1 N N N -11.356 -18.407 -1.543 1.603 2.202 -1.274 H7 R3P 27 R3P H8 H8 H 0 1 N N N -11.511 -18.277 1.022 4.049 1.863 -1.557 H8 R3P 28 R3P H9 H9 H 0 1 N N N -11.791 -19.874 0.248 3.597 1.915 0.163 H9 R3P 29 R3P H10 H10 H 0 1 N N N -7.991 -20.747 -0.656 1.447 -1.421 0.997 H10 R3P 30 R3P H11 H11 H 0 1 N N N -7.462 -19.058 -0.963 1.862 -1.494 -0.733 H11 R3P 31 R3P H12 H12 H 0 1 N N N -7.882 -19.840 1.488 3.509 -0.127 1.444 H12 R3P 32 R3P H13 H13 H 0 1 N N N -8.493 -18.238 0.953 3.897 -1.679 0.664 H13 R3P 33 R3P H15 H15 H 0 1 N N N -9.097 -21.599 1.206 5.998 0.717 -1.105 H15 R3P 34 R3P H16 H16 H 0 1 N N N -11.136 -22.974 1.185 5.344 0.090 1.810 H16 R3P 35 R3P H17 H17 H 0 1 N N N -12.147 -21.492 1.265 6.875 0.775 1.214 H17 R3P 36 R3P H18 H18 H 0 1 N N N -11.122 -21.802 -0.177 5.367 1.712 1.078 H18 R3P 37 R3P H19 H19 H 0 1 N N N -9.187 -20.759 3.534 5.693 -1.931 0.382 H19 R3P 38 R3P H20 H20 H 0 1 N N N -10.975 -20.925 3.513 5.964 -1.748 -1.367 H20 R3P 39 R3P H21 H21 H 0 1 N N N -9.936 -22.382 3.358 7.223 -1.246 -0.213 H21 R3P 40 # # 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 R3P C12 C11 DOUB Y N 1 R3P C12 C13 SING Y N 2 R3P C11 C10 SING Y N 3 R3P C13 C14 DOUB Y N 4 R3P C10 CL SING N N 5 R3P C10 C9 DOUB Y N 6 R3P C14 C9 SING Y N 7 R3P C14 CL1 SING N N 8 R3P C9 C8 SING N N 9 R3P C8 N1 SING N N 10 R3P C8 O DOUB N N 11 R3P N1 C5 SING N N 12 R3P C5 C4 SING N N 13 R3P C5 C6 SING N N 14 R3P C4 C3 SING N N 15 R3P C6 C7 SING N N 16 R3P C3 N SING N N 17 R3P C7 N SING N N 18 R3P C2 C1 SING N N 19 R3P N C1 SING N N 20 R3P C1 C SING N N 21 R3P C13 H1 SING N N 22 R3P C12 H2 SING N N 23 R3P C11 H3 SING N N 24 R3P N1 H4 SING N N 25 R3P C5 H5 SING N N 26 R3P C4 H6 SING N N 27 R3P C4 H7 SING N N 28 R3P C3 H8 SING N N 29 R3P C3 H9 SING N N 30 R3P C6 H10 SING N N 31 R3P C6 H11 SING N N 32 R3P C7 H12 SING N N 33 R3P C7 H13 SING N N 34 R3P C1 H15 SING N N 35 R3P C2 H16 SING N N 36 R3P C2 H17 SING N N 37 R3P C2 H18 SING N N 38 R3P C H19 SING N N 39 R3P C H20 SING N N 40 R3P C H21 SING N N 41 # # 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 R3P SMILES ACDLabs 12.01 "Clc1c(c(ccc1)Cl)C(NC2CCN(CC2)C(C)C)=O" R3P InChI InChI 1.03 "InChI=1S/C15H20Cl2N2O/c1-10(2)19-8-6-11(7-9-19)18-15(20)14-12(16)4-3-5-13(14)17/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)" R3P InChIKey InChI 1.03 OUZZSIOQTSNTTI-UHFFFAOYSA-N R3P SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl" R3P SMILES CACTVS 3.385 "CC(C)N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl" R3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCC(CC1)NC(=O)c2c(cccc2Cl)Cl" R3P SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCC(CC1)NC(=O)c2c(cccc2Cl)Cl" # # 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 R3P "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide" R3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,6-bis(chloranyl)-~{N}-(1-propan-2-ylpiperidin-4-yl)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 R3P "Create component" 2020-01-29 RCSB R3P "Initial release" 2020-07-01 RCSB ##