data_P2L # _chem_comp.id P2L _chem_comp.name "4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2017-12-15 _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 256.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2L _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 5ML0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P2L C15 C1 C 0 1 N N R -14.894 16.357 9.877 -1.771 -0.278 0.504 C15 P2L 1 P2L C17 C2 C 0 1 N N N -13.868 16.366 10.987 -2.363 0.385 -0.742 C17 P2L 2 P2L C22 C3 C 0 1 N N N -14.617 14.315 8.475 0.672 -0.108 0.197 C22 P2L 3 P2L C01 C4 C 0 1 N N N -13.474 16.977 13.289 -4.205 1.734 -1.548 C01 P2L 4 P2L N05 N1 N 0 1 N N N -14.417 17.054 12.162 -3.669 0.970 -0.413 N05 P2L 5 P2L C06 C5 C 0 1 N N N -14.716 18.451 11.833 -4.619 -0.061 0.022 C06 P2L 6 P2L C09 C6 C 0 1 N N N -15.759 18.524 10.738 -4.095 -0.737 1.291 C09 P2L 7 P2L C12 C7 C 0 1 N N N -15.294 17.768 9.505 -2.728 -1.365 1.001 C12 P2L 8 P2L N20 N2 N 0 1 N N N -14.371 15.603 8.739 -0.478 -0.880 0.170 N20 P2L 9 P2L C23 C8 C 0 1 N N N -15.408 13.514 9.371 0.605 1.258 0.545 C23 P2L 10 P2L N25 N3 N 0 1 N N N -15.702 12.268 9.185 1.686 1.985 0.571 N25 P2L 11 P2L N26 N4 N 0 1 N N N -15.222 11.660 8.065 2.933 1.436 0.257 N26 P2L 12 P2L C27 C9 C 0 1 N N N -15.599 10.256 7.920 4.130 2.280 0.296 C27 P2L 13 P2L C31 C10 C 0 1 N N N -14.447 12.256 7.103 3.044 0.136 -0.081 C31 P2L 14 P2L O32 O1 O 0 1 N N N -14.071 11.634 6.116 4.137 -0.339 -0.349 O32 P2L 15 P2L C33 C11 C 0 1 N N N -14.151 13.643 7.362 1.897 -0.671 -0.112 C33 P2L 16 P2L CL1 CL1 CL 0 0 N N N -13.167 14.446 6.187 2.012 -2.349 -0.543 CL1 P2L 17 P2L H1 H1 H 0 1 N N N -15.791 15.842 10.252 -1.634 0.471 1.284 H1 P2L 18 P2L H2 H2 H 0 1 N N N -13.611 15.331 11.256 -1.691 1.169 -1.091 H2 P2L 19 P2L H3 H3 H 0 1 N N N -12.964 16.891 10.645 -2.488 -0.362 -1.526 H3 P2L 20 P2L H4 H4 H 0 1 N N N -13.900 17.496 14.160 -4.325 1.074 -2.406 H4 P2L 21 P2L H5 H5 H 0 1 N N N -13.293 15.922 13.544 -5.172 2.157 -1.277 H5 P2L 22 P2L H6 H6 H 0 1 N N N -12.524 17.454 13.006 -3.515 2.539 -1.802 H6 P2L 23 P2L H8 H8 H 0 1 N N N -13.796 18.948 11.491 -5.585 0.399 0.229 H8 P2L 24 P2L H9 H9 H 0 1 N N N -15.096 18.961 12.730 -4.733 -0.806 -0.765 H9 P2L 25 P2L H10 H10 H 0 1 N N N -15.931 19.577 10.472 -3.994 0.004 2.083 H10 P2L 26 P2L H11 H11 H 0 1 N N N -16.697 18.080 11.102 -4.793 -1.513 1.605 H11 P2L 27 P2L H12 H12 H 0 1 N N N -14.429 18.287 9.065 -2.836 -2.134 0.236 H12 P2L 28 P2L H13 H13 H 0 1 N N N -16.112 17.732 8.771 -2.331 -1.810 1.914 H13 P2L 29 P2L H14 H14 H 0 1 N N N -15.784 13.988 10.265 -0.348 1.703 0.790 H14 P2L 30 P2L H15 H15 H 0 1 N N N -16.220 9.952 8.776 3.851 3.293 0.587 H15 P2L 31 P2L H16 H16 H 0 1 N N N -16.169 10.124 6.988 4.837 1.876 1.021 H16 P2L 32 P2L H17 H17 H 0 1 N N N -14.692 9.634 7.887 4.593 2.300 -0.690 H17 P2L 33 P2L H7 H7 H 0 1 N N N -13.376 15.671 8.813 -0.427 -1.818 -0.070 H7 P2L 34 # 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 P2L O32 C31 DOUB N N 1 P2L CL1 C33 SING N N 2 P2L C31 C33 SING N N 3 P2L C31 N26 SING N N 4 P2L C33 C22 DOUB N N 5 P2L C27 N26 SING N N 6 P2L N26 N25 SING N N 7 P2L C22 N20 SING N N 8 P2L C22 C23 SING N N 9 P2L N20 C15 SING N N 10 P2L N25 C23 DOUB N N 11 P2L C12 C15 SING N N 12 P2L C12 C09 SING N N 13 P2L C15 C17 SING N N 14 P2L C09 C06 SING N N 15 P2L C17 N05 SING N N 16 P2L C06 N05 SING N N 17 P2L N05 C01 SING N N 18 P2L C15 H1 SING N N 19 P2L C17 H2 SING N N 20 P2L C17 H3 SING N N 21 P2L C01 H4 SING N N 22 P2L C01 H5 SING N N 23 P2L C01 H6 SING N N 24 P2L C06 H8 SING N N 25 P2L C06 H9 SING N N 26 P2L C09 H10 SING N N 27 P2L C09 H11 SING N N 28 P2L C12 H12 SING N N 29 P2L C12 H13 SING N N 30 P2L C23 H14 SING N N 31 P2L C27 H15 SING N N 32 P2L C27 H16 SING N N 33 P2L C27 H17 SING N N 34 P2L N20 H7 SING N N 35 # 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 P2L InChI InChI 1.03 "InChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3/t8-/m1/s1" P2L InChIKey InChI 1.03 LEPPHANDICKARV-MRVPVSSYSA-N P2L SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@H](C1)NC2=C(Cl)C(=O)N(C)N=C2" P2L SMILES CACTVS 3.385 "CN1CCC[CH](C1)NC2=C(Cl)C(=O)N(C)N=C2" P2L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC[C@H](C1)NC2=C(C(=O)N(N=C2)C)Cl" P2L SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCCC(C1)NC2=C(C(=O)N(N=C2)C)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 P2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2L "Create component" 2016-12-06 EBI P2L "Other modification" 2016-12-06 EBI P2L "Initial release" 2017-12-20 RCSB #