data_LZE # _chem_comp.id LZE _chem_comp.name "4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C16 H17 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 382.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZE _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 2VU3 _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 LZE C26 C26 C 0 1 N N N 32.219 9.390 64.490 32.219 9.390 64.490 C26 LZE 1 LZE C25 C25 C 0 1 N N N 31.444 8.072 64.403 31.444 8.072 64.403 C25 LZE 2 LZE C5 C5 C 0 1 N N N 30.404 7.998 65.523 30.404 7.998 65.523 C5 LZE 3 LZE N6 N6 N 0 1 N N N 29.637 6.757 65.453 29.637 6.757 65.453 N6 LZE 4 LZE C7 C7 C 0 1 N N N 28.462 6.660 64.777 28.462 6.660 64.777 C7 LZE 5 LZE O8 O8 O 0 1 N N N 27.891 7.633 64.255 27.891 7.633 64.255 O8 LZE 6 LZE C9 C9 C 0 1 Y N N 27.875 5.318 64.682 27.875 5.318 64.682 C9 LZE 7 LZE N10 N10 N 0 1 Y N N 28.305 4.237 65.403 28.305 4.237 65.403 N10 LZE 8 LZE N11 N11 N 0 1 Y N N 27.514 3.211 64.997 27.514 3.211 64.997 N11 LZE 9 LZE C12 C12 C 0 1 Y N N 26.602 3.628 64.073 26.602 3.628 64.073 C12 LZE 10 LZE C13 C13 C 0 1 Y N N 26.823 4.971 63.855 26.823 4.971 63.855 C13 LZE 11 LZE N14 N14 N 0 1 N N N 26.196 5.871 62.995 26.196 5.871 62.995 N14 LZE 12 LZE C15 C15 C 0 1 N N N 25.344 5.534 62.007 25.344 5.534 62.007 C15 LZE 13 LZE O16 O16 O 0 1 N N N 24.948 4.381 61.836 24.948 4.381 61.836 O16 LZE 14 LZE C17 C17 C 0 1 Y N N 24.848 6.666 61.166 24.848 6.666 61.166 C17 LZE 15 LZE C18 C18 C 0 1 Y N N 23.539 7.076 61.250 23.539 7.076 61.250 C18 LZE 16 LZE C20 C20 C 0 1 Y N N 23.068 8.154 60.498 23.068 8.154 60.498 C20 LZE 17 LZE C21 C21 C 0 1 Y N N 23.930 8.827 59.651 23.930 8.827 59.651 C21 LZE 18 LZE C22 C22 C 0 1 Y N N 25.256 8.441 59.575 25.256 8.441 59.575 C22 LZE 19 LZE C23 C23 C 0 1 Y N N 25.703 7.365 60.331 25.703 7.365 60.331 C23 LZE 20 LZE C4 C4 C 0 1 N N N 31.086 8.157 66.888 31.086 8.157 66.888 C4 LZE 21 LZE N24 N24 N 0 1 N N N 32.852 9.543 65.830 32.852 9.543 65.830 N24 LZE 22 LZE C3 C3 C 0 1 N N N 31.859 9.473 66.942 31.859 9.473 66.942 C3 LZE 23 LZE CL1 CL1 CL 0 0 N N N 27.347 6.866 60.191 27.347 6.866 60.191 CL1 LZE 24 LZE CL7 CL7 CL 0 0 N N N 22.461 6.237 62.299 22.461 6.237 62.299 CL7 LZE 25 LZE H261 1H26 H 0 0 N N N 33.004 9.396 63.719 33.004 9.396 63.719 H261 LZE 26 LZE H262 2H26 H 0 0 N N N 31.518 10.223 64.333 31.518 10.223 64.333 H262 LZE 27 LZE H251 1H25 H 0 0 N N N 30.934 8.015 63.430 30.934 8.015 63.430 H251 LZE 28 LZE H252 2H25 H 0 0 N N N 32.147 7.233 64.509 32.147 7.233 64.509 H252 LZE 29 LZE H24 H24 H 0 1 N N N 33.517 8.806 65.952 33.517 8.806 65.952 H24 LZE 30 LZE H5 H5 H 0 1 N N N 29.692 8.827 65.392 29.692 8.827 65.393 H5 LZE 31 LZE H6 H6 H 0 1 N N N 29.990 5.947 65.921 29.990 5.947 65.921 H6 LZE 32 LZE H4C1 1H4C H 0 0 N N N 30.320 8.154 67.678 30.320 8.154 67.678 H4C1 LZE 33 LZE H4C2 2H4C H 0 0 N N N 31.787 7.323 67.039 31.787 7.323 67.039 H4C2 LZE 34 LZE H11 H11 H 0 1 N N N 27.590 2.272 65.332 27.590 2.272 65.332 H11 LZE 35 LZE H12 H12 H 0 1 N N N 25.846 3.019 63.600 25.846 3.019 63.600 H12 LZE 36 LZE H14 H14 H 0 1 N N N 26.394 6.843 63.121 26.394 6.843 63.121 H14 LZE 37 LZE H20 H20 H 0 1 N N N 22.036 8.461 60.577 22.036 8.461 60.577 H20 LZE 38 LZE H21 H21 H 0 1 N N N 23.569 9.650 59.052 23.569 9.650 59.052 H21 LZE 39 LZE H22 H22 H 0 1 N N N 25.940 8.974 58.931 25.940 8.974 58.931 H22 LZE 40 LZE H3C1 1H3C H 0 0 N N N 31.152 10.310 66.847 31.152 10.310 66.847 H3C1 LZE 41 LZE H3C2 2H3C H 0 0 N N N 32.394 9.532 67.901 32.394 9.532 67.901 H3C2 LZE 42 # 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 LZE C26 C25 SING N N 1 LZE C26 N24 SING N N 2 LZE C25 C5 SING N N 3 LZE C5 N6 SING N N 4 LZE C5 C4 SING N N 5 LZE N6 C7 SING N N 6 LZE C7 O8 DOUB N N 7 LZE C7 C9 SING N N 8 LZE C9 N10 DOUB Y N 9 LZE C9 C13 SING Y N 10 LZE N10 N11 SING Y N 11 LZE N11 C12 SING Y N 12 LZE C12 C13 DOUB Y N 13 LZE C13 N14 SING N N 14 LZE N14 C15 SING N N 15 LZE C15 O16 DOUB N N 16 LZE C15 C17 SING N N 17 LZE C17 C18 SING Y N 18 LZE C17 C23 DOUB Y N 19 LZE C18 C20 DOUB Y N 20 LZE C18 CL7 SING N N 21 LZE C20 C21 SING Y N 22 LZE C21 C22 DOUB Y N 23 LZE C22 C23 SING Y N 24 LZE C23 CL1 SING N N 25 LZE C4 C3 SING N N 26 LZE N24 C3 SING N N 27 LZE C26 H261 SING N N 28 LZE C26 H262 SING N N 29 LZE C25 H251 SING N N 30 LZE C25 H252 SING N N 31 LZE N24 H24 SING N N 32 LZE C5 H5 SING N N 33 LZE N6 H6 SING N N 34 LZE C4 H4C1 SING N N 35 LZE C4 H4C2 SING N N 36 LZE N11 H11 SING N N 37 LZE C12 H12 SING N N 38 LZE N14 H14 SING N N 39 LZE C20 H20 SING N N 40 LZE C21 H21 SING N N 41 LZE C22 H22 SING N N 42 LZE C3 H3C1 SING N N 43 LZE C3 H3C2 SING N N 44 # 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 LZE SMILES ACDLabs 10.04 "O=C(NC1CCNCC1)c3nncc3NC(=O)c2c(Cl)cccc2Cl" LZE SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3" LZE SMILES CACTVS 3.341 "Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3" LZE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl" LZE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl" LZE InChI InChI 1.03 "InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)" LZE InChIKey InChI 1.03 OVPNQJVDAFNBDN-UHFFFAOYSA-N # 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 LZE "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide" LZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2,6-dichlorophenyl)carbonylamino]-N-piperidin-4-yl-1H-pyrazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LZE "Create component" 2008-05-20 EBI LZE "Modify aromatic_flag" 2011-06-04 RCSB LZE "Modify descriptor" 2011-06-04 RCSB #