data_49P # _chem_comp.id 49P _chem_comp.name "1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-05-01 _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 228.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49P _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 4Y2S _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 49P C16 C1 C 0 1 Y N N -17.518 -8.949 68.210 0.818 2.503 0.040 C16 49P 1 49P C15 C2 C 0 1 Y N N -17.854 -10.271 68.015 1.938 1.693 0.019 C15 49P 2 49P C14 C3 C 0 1 Y N N -16.974 -8.534 69.415 -0.444 1.940 0.045 C14 49P 3 49P C9 C4 C 0 1 Y N N -17.112 -10.774 70.266 0.541 -0.252 0.005 C9 49P 4 49P C6 C5 C 0 1 Y N N -15.771 -8.877 73.752 -3.455 -1.531 0.078 C6 49P 5 49P C3 C6 C 0 1 Y N N -15.581 -7.750 71.824 -3.046 0.658 -0.044 C3 49P 6 49P C8 C7 C 0 1 Y N N -17.640 -11.170 69.039 1.799 0.317 0.001 C8 49P 7 49P C7 C8 C 0 1 Y N N -16.779 -9.438 70.443 -0.586 0.559 0.022 C7 49P 8 49P C5 C9 C 0 1 Y N N -15.257 -7.684 73.166 -4.043 -0.261 -0.011 C5 49P 9 49P C4 C10 C 0 1 N N N -18.009 -12.583 68.802 3.023 -0.563 -0.022 C4 49P 10 49P N2 N1 N 0 1 Y N N -16.374 -9.644 72.832 -2.155 -1.383 0.104 N2 49P 11 49P N1 N2 N 0 1 Y N N -16.253 -8.952 71.668 -1.865 -0.015 0.026 N1 49P 12 49P O13 O1 O 0 1 N N N -14.578 -6.674 73.759 -5.378 0.003 -0.058 O13 49P 13 49P F10 F1 F 0 1 N N N -17.924 -12.962 67.518 3.027 -1.386 1.109 F10 49P 14 49P F11 F2 F 0 1 N N N -17.247 -13.465 69.505 3.005 -1.355 -1.175 F11 49P 15 49P F12 F3 F 0 1 N N N -19.303 -12.825 69.079 4.171 0.236 -0.022 F12 49P 16 49P H1 H1 H 0 1 N N N -17.680 -8.232 67.419 0.929 3.577 0.058 H1 49P 17 49P H2 H2 H 0 1 N N N -18.278 -10.598 67.077 2.923 2.135 0.016 H2 49P 18 49P H3 H3 H 0 1 N N N -16.701 -7.498 69.552 -1.318 2.574 0.066 H3 49P 19 49P H4 H4 H 0 1 N N N -16.965 -11.490 71.061 0.433 -1.326 -0.013 H4 49P 20 49P H5 H5 H 0 1 N N N -15.686 -9.130 74.799 -3.985 -2.470 0.123 H5 49P 21 49P H6 H6 H 0 1 N N N -15.358 -7.020 71.060 -3.168 1.729 -0.111 H6 49P 22 49P H7 H7 H 0 1 N N N -14.480 -6.859 74.686 -5.744 0.026 -0.952 H7 49P 23 # 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 49P F10 C4 SING N N 1 49P C15 C16 DOUB Y N 2 49P C15 C8 SING Y N 3 49P C16 C14 SING Y N 4 49P C4 C8 SING N N 5 49P C4 F12 SING N N 6 49P C4 F11 SING N N 7 49P C8 C9 DOUB Y N 8 49P C14 C7 DOUB Y N 9 49P C9 C7 SING Y N 10 49P C7 N1 SING N N 11 49P N1 C3 SING Y N 12 49P N1 N2 SING Y N 13 49P C3 C5 DOUB Y N 14 49P N2 C6 DOUB Y N 15 49P C5 C6 SING Y N 16 49P C5 O13 SING N N 17 49P C16 H1 SING N N 18 49P C15 H2 SING N N 19 49P C14 H3 SING N N 20 49P C9 H4 SING N N 21 49P C6 H5 SING N N 22 49P C3 H6 SING N N 23 49P O13 H7 SING N N 24 # 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 49P SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)n2ncc(O)c2" 49P InChI InChI 1.03 "InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(4-7)15-6-9(16)5-14-15/h1-6,16H" 49P InChIKey InChI 1.03 SGZRMGCFXYGLQZ-UHFFFAOYSA-N 49P SMILES_CANONICAL CACTVS 3.385 "Oc1cnn(c1)c2cccc(c2)C(F)(F)F" 49P SMILES CACTVS 3.385 "Oc1cnn(c1)c2cccc(c2)C(F)(F)F" 49P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F" 49P SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F" # 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 49P "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol" 49P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3-(trifluoromethyl)phenyl]pyrazol-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49P "Create component" 2015-02-18 RCSB 49P "Initial release" 2015-05-06 RCSB #