data_L02 # _chem_comp.id L02 _chem_comp.name "4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 261.750 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L02 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WAY _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 L02 N1 N1 N 0 1 Y N N 9.438 19.834 51.944 1.536 -0.117 1.660 N1 L02 1 L02 N3 N3 N 0 1 Y N N 9.461 21.080 51.335 1.723 -0.064 0.273 N3 L02 2 L02 C4 C4 C 0 1 Y N N 9.879 20.936 50.098 0.539 -0.090 -0.300 C4 L02 3 L02 C5 C5 C 0 1 Y N N 10.147 19.561 49.881 -0.432 -0.170 0.716 C5 L02 4 L02 C6 C6 C 0 1 Y N N 9.862 18.933 51.043 0.210 -0.184 1.903 C6 L02 5 L02 C7 C7 C 0 1 N N N 9.979 17.484 51.389 -0.438 -0.261 3.261 C7 L02 6 L02 C8 C8 C 0 1 N N N 10.670 16.640 50.327 0.499 -0.978 4.238 C8 L02 7 L02 C10 C10 C 0 1 N N N 10.768 15.203 50.861 -0.116 -0.951 5.638 C10 L02 8 L02 N12 N12 N 0 1 N N N 9.415 14.686 51.117 -0.273 0.436 6.085 N12 L02 9 L02 C13 C13 C 0 1 N N N 8.810 15.470 52.218 -1.262 1.068 5.205 C13 L02 10 L02 C15 C15 C 0 1 N N N 8.607 16.922 51.755 -0.710 1.153 3.781 C15 L02 11 L02 C20 C20 C 0 1 Y N N 10.936 22.064 48.098 1.027 0.783 -2.583 C20 L02 12 L02 C21 C21 C 0 1 Y N N 9.998 22.059 49.142 0.274 -0.050 -1.760 C21 L02 13 L02 C22 C22 C 0 1 Y N N 9.107 23.133 49.319 -0.726 -0.846 -2.311 C22 L02 14 L02 C24 C24 C 0 1 Y N N 9.144 24.211 48.466 -0.972 -0.801 -3.668 C24 L02 15 L02 C26 C26 C 0 1 Y N N 10.064 24.236 47.419 -0.217 0.024 -4.483 C26 L02 16 L02 C28 C28 C 0 1 Y N N 10.956 23.163 47.236 0.778 0.817 -3.940 C28 L02 17 L02 CL1 CL1 CL 0 0 N N N 10.090 25.624 46.362 -0.526 0.072 -6.191 CL1 L02 18 L02 H1 H1 H 0 1 N N N 9.151 19.638 52.903 2.238 -0.110 2.330 H1 L02 19 L02 H5 H5 H 0 1 N N N 10.514 19.097 48.950 -1.502 -0.212 0.571 H5 L02 20 L02 H7 H7 H 0 1 N N N 10.607 17.422 52.308 -1.376 -0.811 3.187 H7 L02 21 L02 H8C1 1H8C H 0 0 N N N 11.658 17.056 50.019 0.635 -2.012 3.920 H8C1 L02 22 L02 H8C2 2H8C H 0 0 N N N 10.168 16.699 49.333 1.464 -0.471 4.255 H8C2 L02 23 L02 H101 1H10 H 0 0 N N N 11.425 15.130 51.759 -1.092 -1.437 5.614 H101 L02 24 L02 H102 2H10 H 0 0 N N N 11.353 14.539 50.182 0.535 -1.483 6.331 H102 L02 25 L02 H12 H12 H 0 1 N N N 9.408 13.683 51.302 -0.685 0.400 7.005 H12 L02 26 L02 H131 1H13 H 0 0 N N N 7.867 15.011 52.595 -2.177 0.476 5.204 H131 L02 27 L02 H132 2H13 H 0 0 N N N 9.404 15.406 53.159 -1.482 2.072 5.569 H132 L02 28 L02 H151 1H15 H 0 0 N N N 7.865 17.015 50.928 0.218 1.724 3.784 H151 L02 29 L02 H152 2H15 H 0 0 N N N 8.068 17.546 52.506 -1.438 1.644 3.136 H152 L02 30 L02 H20 H20 H 0 1 N N N 11.638 21.224 47.962 1.805 1.402 -2.161 H20 L02 31 L02 H22 H22 H 0 1 N N N 8.376 23.110 50.145 -1.313 -1.494 -1.676 H22 L02 32 L02 H24 H24 H 0 1 N N N 8.447 25.054 48.610 -1.748 -1.418 -4.096 H24 L02 33 L02 H28 H28 H 0 1 N N N 11.679 23.190 46.403 1.362 1.463 -4.580 H28 L02 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 L02 N1 N3 SING Y N 1 L02 N1 C6 SING Y N 2 L02 N1 H1 SING N N 3 L02 N3 C4 DOUB Y N 4 L02 C4 C5 SING Y N 5 L02 C4 C21 SING Y N 6 L02 C5 C6 DOUB Y N 7 L02 C5 H5 SING N N 8 L02 C6 C7 SING N N 9 L02 C7 C8 SING N N 10 L02 C7 C15 SING N N 11 L02 C7 H7 SING N N 12 L02 C8 C10 SING N N 13 L02 C8 H8C1 SING N N 14 L02 C8 H8C2 SING N N 15 L02 C10 N12 SING N N 16 L02 C10 H101 SING N N 17 L02 C10 H102 SING N N 18 L02 N12 C13 SING N N 19 L02 N12 H12 SING N N 20 L02 C13 C15 SING N N 21 L02 C13 H131 SING N N 22 L02 C13 H132 SING N N 23 L02 C15 H151 SING N N 24 L02 C15 H152 SING N N 25 L02 C20 C21 DOUB Y N 26 L02 C20 C28 SING Y N 27 L02 C20 H20 SING N N 28 L02 C21 C22 SING Y N 29 L02 C22 C24 DOUB Y N 30 L02 C22 H22 SING N N 31 L02 C24 C26 SING Y N 32 L02 C24 H24 SING N N 33 L02 C26 C28 DOUB Y N 34 L02 C26 CL1 SING N N 35 L02 C28 H28 SING N N 36 # 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 L02 SMILES ACDLabs 10.04 "Clc1ccc(cc1)c2nnc(c2)C3CCNCC3" L02 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3" L02 SMILES CACTVS 3.341 "Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3" L02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl" L02 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl" L02 InChI InChI 1.03 "InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)" L02 InChIKey InChI 1.03 GELALLNTKKLQLM-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 L02 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine" L02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[5-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L02 "Create component" 2004-10-28 EBI L02 "Modify aromatic_flag" 2011-06-04 RCSB L02 "Modify descriptor" 2011-06-04 RCSB #