data_29B # _chem_comp.id 29B _chem_comp.name "4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-27 _chem_comp.pdbx_modified_date 2011-06-10 _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 239.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29B _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 3ROC _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 29B C1 C1 C 0 1 Y N N 7.574 21.843 15.339 2.355 -0.980 0.989 C1 29B 1 29B C2 C2 C 0 1 Y N N 6.627 20.843 15.075 3.395 -0.665 0.130 C2 29B 2 29B C3 C3 C 0 1 Y N N 6.079 20.715 13.810 3.272 0.394 -0.754 C3 29B 3 29B C4 C4 C 0 1 Y N N 6.457 21.578 12.785 2.112 1.140 -0.784 C4 29B 4 29B C5 C5 C 0 1 Y N N 7.415 22.607 13.020 1.063 0.826 0.078 C5 29B 5 29B C6 C6 C 0 1 Y N N 7.959 22.709 14.322 1.189 -0.243 0.962 C6 29B 6 29B C7 C7 C 0 1 Y N N 7.783 23.503 11.992 -0.187 1.626 0.051 C7 29B 7 29B C8 C8 C 0 1 Y N N 8.097 23.307 10.601 -1.507 1.115 -0.028 C8 29B 8 29B N9 N9 N 0 1 Y N N 8.271 24.590 10.051 -2.335 2.137 -0.028 N9 29B 9 29B N10 N10 N 0 1 Y N N 8.104 25.527 11.015 -1.583 3.315 0.049 N10 29B 10 29B C11 C11 C 0 1 Y N N 7.818 24.905 12.187 -0.276 2.984 0.103 C11 29B 11 29B C12 C12 C 0 1 Y N N 8.283 22.124 9.798 -1.887 -0.317 -0.098 C12 29B 12 29B C13 C13 C 0 1 Y N N 8.008 22.169 8.406 -1.088 -1.239 -0.780 C13 29B 13 29B C14 C14 C 0 1 Y N N 8.194 21.018 7.605 -1.478 -2.562 -0.820 C14 29B 14 29B N15 N15 N 0 1 Y N N 8.633 19.877 8.140 -2.588 -2.959 -0.227 N15 29B 15 29B C16 C16 C 0 1 Y N N 8.909 19.777 9.439 -3.370 -2.121 0.427 C16 29B 16 29B C17 C17 C 0 1 Y N N 8.750 20.881 10.324 -3.051 -0.782 0.521 C17 29B 17 29B F18 F18 F 0 1 N N N 6.247 20.003 16.064 4.534 -1.393 0.155 F18 29B 18 29B HN10 HN10 H 0 0 N N N 8.179 26.516 10.884 -1.941 4.216 0.066 HN10 29B 19 29B H1 H1 H 0 1 N N N 8.001 21.940 16.326 2.455 -1.806 1.677 H1 29B 20 29B H3 H3 H 0 1 N N N 5.353 19.940 13.617 4.086 0.637 -1.422 H3 29B 21 29B H4 H4 H 0 1 N N N 6.021 21.467 11.803 2.017 1.966 -1.473 H4 29B 22 29B H6 H6 H 0 1 N N N 8.690 23.477 14.530 0.378 -0.490 1.632 H6 29B 23 29B H11 H11 H 0 1 N N N 7.643 25.405 13.128 0.552 3.674 0.172 H11 29B 24 29B H13 H13 H 0 1 N N N 7.655 23.086 7.957 -0.179 -0.921 -1.269 H13 29B 25 29B H14 H14 H 0 1 N N N 7.978 21.063 6.548 -0.868 -3.282 -1.345 H14 29B 26 29B H16 H16 H 0 1 N N N 9.262 18.835 9.831 -4.269 -2.489 0.898 H16 29B 27 29B H17 H17 H 0 1 N N N 8.979 20.780 11.375 -3.694 -0.102 1.061 H17 29B 28 # 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 29B C6 C1 DOUB Y N 1 29B C2 C1 SING Y N 2 29B C1 H1 SING N N 3 29B C3 C2 DOUB Y N 4 29B C2 F18 SING N N 5 29B C4 C3 SING Y N 6 29B C3 H3 SING N N 7 29B C4 C5 DOUB Y N 8 29B C4 H4 SING N N 9 29B C7 C5 SING Y N 10 29B C5 C6 SING Y N 11 29B C6 H6 SING N N 12 29B C8 C7 SING Y N 13 29B C7 C11 DOUB Y N 14 29B C12 C8 SING Y N 15 29B N9 C8 DOUB Y N 16 29B N9 N10 SING Y N 17 29B HN10 N10 SING N N 18 29B N10 C11 SING Y N 19 29B C11 H11 SING N N 20 29B C13 C12 DOUB Y N 21 29B C12 C17 SING Y N 22 29B C14 C13 SING Y N 23 29B C13 H13 SING N N 24 29B C14 N15 DOUB Y N 25 29B C14 H14 SING N N 26 29B N15 C16 SING Y N 27 29B C16 C17 DOUB Y N 28 29B C16 H16 SING N N 29 29B C17 H17 SING N N 30 # 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 29B SMILES ACDLabs 12.01 "Fc3ccc(c2cnnc2c1ccncc1)cc3" 29B SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cc1)c2c[nH]nc2c3ccncc3" 29B SMILES CACTVS 3.370 "Fc1ccc(cc1)c2c[nH]nc2c3ccncc3" 29B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1c2c[nH]nc2c3ccncc3)F" 29B SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1c2c[nH]nc2c3ccncc3)F" 29B InChI InChI 1.03 "InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-9-17-18-14(13)11-5-7-16-8-6-11/h1-9H,(H,17,18)" 29B InChIKey InChI 1.03 UCYCFYFNBWRJIL-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 29B "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine" 29B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 29B "Create component" 2011-04-27 RCSB 29B "Modify aromatic_flag" 2011-06-04 RCSB 29B "Modify descriptor" 2011-06-04 RCSB #