data_0LM # _chem_comp.id 0LM _chem_comp.name "N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 Cl F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-17 _chem_comp.pdbx_modified_date 2012-04-27 _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 369.861 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LM _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 4DKO _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 0LM C10 C10 C 0 1 N N N -9.411 -34.101 -0.751 0.426 -0.421 -0.427 C10 0LM 1 0LM C13 C13 C 0 1 N N N -11.537 -34.362 -2.124 2.791 0.148 -0.242 C13 0LM 2 0LM C15 C15 C 0 1 N N N -13.801 -33.270 -2.403 5.040 1.249 -0.394 C15 0LM 3 0LM C17 C17 C 0 1 N N N -11.853 -32.467 -3.748 4.855 -1.136 0.377 C17 0LM 4 0LM C20 C20 C 0 1 N N N -11.608 -32.211 -5.200 4.970 -1.983 -0.896 C20 0LM 5 0LM C21 C21 C 0 1 N N N -14.192 -32.339 -1.306 5.804 2.502 0.088 C21 0LM 6 0LM C22 C22 C 0 1 N N N -15.077 -33.901 -2.856 5.213 1.169 -1.916 C22 0LM 7 0LM C01 C01 C 0 1 Y N N -4.226 -32.737 2.352 -5.558 -1.476 -0.010 C01 0LM 8 0LM C02 C02 C 0 1 Y N N -4.696 -32.572 3.647 -5.985 -0.167 0.115 C02 0LM 9 0LM C03 C03 C 0 1 Y N N -6.026 -32.837 3.934 -5.076 0.875 0.000 C03 0LM 10 0LM C04 C04 C 0 1 Y N N -6.886 -33.266 2.932 -3.741 0.605 -0.239 C04 0LM 11 0LM C05 C05 C 0 1 Y N N -6.421 -33.423 1.631 -3.312 -0.710 -0.364 C05 0LM 12 0LM C06 C06 C 0 1 Y N N -5.087 -33.165 1.350 -4.224 -1.751 -0.244 C06 0LM 13 0LM N07 N07 N 0 1 N N N -7.280 -33.876 0.569 -1.964 -0.986 -0.606 N07 0LM 14 0LM C08 C08 C 0 1 N N N -8.663 -33.533 0.410 -1.008 -0.196 -0.076 C08 0LM 15 0LM O09 O09 O 0 1 N N N -9.236 -32.787 1.190 -1.314 0.697 0.686 O09 0LM 16 0LM N11 N11 N 0 1 N N N -10.787 -33.781 -0.957 1.381 0.369 0.103 N11 0LM 17 0LM O12 O12 O 0 1 N N N -8.834 -34.847 -1.530 0.732 -1.317 -1.185 O12 0LM 18 0LM C14 C14 C 0 1 N N N -12.948 -34.372 -1.841 3.564 1.454 -0.061 C14 0LM 19 0LM N16 N16 N 0 1 N N N -13.285 -32.502 -3.536 5.613 0.090 0.256 N16 0LM 20 0LM C18 C18 C 0 1 N N N -11.153 -33.731 -3.405 3.381 -0.901 0.700 C18 0LM 21 0LM C19 C19 C 0 1 N N N -11.248 -31.331 -2.991 5.457 -1.965 1.533 C19 0LM 22 0LM C23 C23 C 0 1 N N N -14.051 -31.415 -4.074 6.331 0.434 1.489 C23 0LM 23 0LM CL CL CL 0 0 N N N -3.627 -32.040 4.898 -7.660 0.174 0.414 CL 0LM 24 0LM F25 F25 F 0 1 N N N -6.476 -32.680 5.175 -5.496 2.153 0.122 F25 0LM 25 0LM H1 H1 H 0 1 N N N -11.221 -35.413 -2.193 2.853 -0.190 -1.274 H1 0LM 26 0LM H2 H2 H 0 1 N N N -10.525 -32.179 -5.390 6.016 -2.235 -1.072 H2 0LM 27 0LM H3 H3 H 0 1 N N N -12.061 -33.017 -5.796 4.390 -2.898 -0.777 H3 0LM 28 0LM H4 H4 H 0 1 N N N -12.058 -31.248 -5.483 4.585 -1.417 -1.745 H4 0LM 29 0LM H5 H5 H 0 1 N N N -14.580 -32.917 -0.454 5.669 2.619 1.163 H5 0LM 30 0LM H6 H6 H 0 1 N N N -13.313 -31.760 -0.986 6.865 2.389 -0.135 H6 0LM 31 0LM H7 H7 H 0 1 N N N -14.971 -31.652 -1.668 5.417 3.383 -0.425 H7 0LM 32 0LM H8 H8 H 0 1 N N N -15.506 -34.493 -2.034 4.862 2.096 -2.370 H8 0LM 33 0LM H9 H9 H 0 1 N N N -15.789 -33.117 -3.153 6.266 1.023 -2.155 H9 0LM 34 0LM H10 H10 H 0 1 N N N -14.876 -34.558 -3.715 4.632 0.332 -2.304 H10 0LM 35 0LM H11 H11 H 0 1 N N N -3.190 -32.533 2.123 -6.267 -2.286 0.080 H11 0LM 36 0LM H12 H12 H 0 1 N N N -7.919 -33.478 3.164 -3.034 1.416 -0.328 H12 0LM 37 0LM H13 H13 H 0 1 N N N -4.716 -33.298 0.345 -3.892 -2.774 -0.341 H13 0LM 38 0LM H14 H14 H 0 1 N N N -6.878 -34.482 -0.117 -1.715 -1.746 -1.155 H14 0LM 39 0LM H15 H15 H 0 1 N N N -11.255 -33.167 -0.322 1.137 1.083 0.712 H15 0LM 40 0LM H16 H16 H 0 1 N N N -13.060 -34.343 -0.747 3.145 2.217 -0.722 H16 0LM 41 0LM H17 H17 H 0 1 N N N -13.349 -35.321 -2.226 3.466 1.793 0.973 H17 0LM 42 0LM H19 H19 H 0 1 N N N -11.353 -34.455 -4.209 3.283 -0.559 1.732 H19 0LM 43 0LM H20 H20 H 0 1 N N N -10.075 -33.517 -3.364 2.832 -1.839 0.586 H20 0LM 44 0LM H21 H21 H 0 1 N N N -11.407 -31.482 -1.913 5.397 -1.394 2.460 H21 0LM 45 0LM H22 H22 H 0 1 N N N -10.169 -31.285 -3.199 4.900 -2.895 1.642 H22 0LM 46 0LM H23 H23 H 0 1 N N N -11.722 -30.389 -3.303 6.501 -2.191 1.313 H23 0LM 47 0LM H24 H24 H 0 1 N N N -15.116 -31.566 -3.843 6.929 -0.419 1.811 H24 0LM 48 0LM H25 H25 H 0 1 N N N -13.710 -30.470 -3.627 6.984 1.286 1.304 H25 0LM 49 0LM H26 H26 H 0 1 N N N -13.915 -31.375 -5.165 5.613 0.689 2.268 H26 0LM 50 # 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 0LM C20 C17 SING N N 1 0LM C23 N16 SING N N 2 0LM C17 N16 SING N N 3 0LM C17 C18 SING N N 4 0LM C17 C19 SING N N 5 0LM N16 C15 SING N N 6 0LM C18 C13 SING N N 7 0LM C22 C15 SING N N 8 0LM C15 C14 SING N N 9 0LM C15 C21 SING N N 10 0LM C13 C14 SING N N 11 0LM C13 N11 SING N N 12 0LM O12 C10 DOUB N N 13 0LM N11 C10 SING N N 14 0LM C10 C08 SING N N 15 0LM C08 N07 SING N N 16 0LM C08 O09 DOUB N N 17 0LM N07 C05 SING N N 18 0LM C06 C05 DOUB Y N 19 0LM C06 C01 SING Y N 20 0LM C05 C04 SING Y N 21 0LM C01 C02 DOUB Y N 22 0LM C04 C03 DOUB Y N 23 0LM C02 C03 SING Y N 24 0LM C02 CL SING N N 25 0LM C03 F25 SING N N 26 0LM C13 H1 SING N N 27 0LM C20 H2 SING N N 28 0LM C20 H3 SING N N 29 0LM C20 H4 SING N N 30 0LM C21 H5 SING N N 31 0LM C21 H6 SING N N 32 0LM C21 H7 SING N N 33 0LM C22 H8 SING N N 34 0LM C22 H9 SING N N 35 0LM C22 H10 SING N N 36 0LM C01 H11 SING N N 37 0LM C04 H12 SING N N 38 0LM C06 H13 SING N N 39 0LM N07 H14 SING N N 40 0LM N11 H15 SING N N 41 0LM C14 H16 SING N N 42 0LM C14 H17 SING N N 43 0LM C18 H19 SING N N 44 0LM C18 H20 SING N N 45 0LM C19 H21 SING N N 46 0LM C19 H22 SING N N 47 0LM C19 H23 SING N N 48 0LM C23 H24 SING N N 49 0LM C23 H25 SING N N 50 0LM C23 H26 SING N N 51 # 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 0LM SMILES ACDLabs 12.01 "Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C" 0LM InChI InChI 1.03 "InChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)" 0LM InChIKey InChI 1.03 BDBJXDJHRQCGDD-UHFFFAOYSA-N 0LM SMILES_CANONICAL CACTVS 3.370 "CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2" 0LM SMILES CACTVS 3.370 "CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2" 0LM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C" 0LM SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C" # 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 0LM "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide" 0LM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-chloranyl-3-fluoranyl-phenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0LM "Create component" 2012-02-17 RCSB 0LM "Other modification" 2012-04-16 RCSB #