data_6NM # _chem_comp.id 6NM _chem_comp.name "4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-03 _chem_comp.pdbx_modified_date 2015-05-08 _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 289.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NM _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 5AKH _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 6NM C1 C1 C 0 1 Y N N -18.780 -10.940 13.613 1.711 2.476 -1.465 C1 6NM 1 6NM C2 C2 C 0 1 Y N N -17.606 -11.014 12.893 0.377 2.502 -1.112 C2 6NM 2 6NM C6 C6 C 0 1 Y N N -19.670 -9.911 13.397 2.552 1.515 -0.933 C6 6NM 3 6NM C17 C17 C 0 1 Y N N -17.933 -9.816 8.543 -2.289 -1.942 0.805 C17 6NM 4 6NM C21 C21 C 0 1 Y N N -16.207 -8.325 7.865 -1.518 -1.247 -1.359 C21 6NM 5 6NM C4 C4 C 0 1 Y N N -18.199 -9.017 11.751 0.731 0.589 0.318 C4 6NM 6 6NM C18 C18 C 0 1 Y N N -18.673 -9.338 7.481 -1.957 -3.235 0.458 C18 6NM 7 6NM C20 C20 C 0 1 Y N N -17.026 -7.908 6.836 -1.216 -2.566 -1.624 C20 6NM 8 6NM C13 C13 C 0 1 Y N N -14.466 -9.911 9.657 -3.667 0.967 0.628 C13 6NM 9 6NM C3 C3 C 0 1 Y N N -17.312 -10.056 11.941 -0.123 1.556 -0.215 C3 6NM 10 6NM C16 C16 C 0 1 Y N N -16.671 -9.293 8.740 -2.069 -0.914 -0.117 C16 6NM 11 6NM C12 C12 C 0 1 Y N N -15.825 -9.753 9.823 -2.411 0.490 0.213 C12 6NM 12 6NM C5 C5 C 0 1 Y N N -19.380 -8.945 12.459 2.062 0.574 -0.044 C5 6NM 13 6NM C11 C11 C 0 1 Y N N -16.073 -10.090 11.184 -1.550 1.579 0.168 C11 6NM 14 6NM C7 C7 C 0 1 N N N -20.287 -7.799 12.189 2.986 -0.469 0.530 C7 6NM 15 6NM N19 N19 N 0 1 Y N N -18.258 -8.395 6.621 -1.439 -3.506 -0.725 N19 6NM 16 6NM N15 N15 N 0 1 Y N N -14.929 -10.434 11.799 -2.270 2.671 0.545 N15 6NM 17 6NM N14 N14 N 0 1 Y N N -13.987 -10.341 10.857 -3.577 2.256 0.822 N14 6NM 18 6NM F8 F8 F 0 1 N N N -21.593 -8.011 12.492 4.275 -0.283 0.019 F8 6NM 19 6NM F9 F9 F 0 1 N N N -19.937 -6.680 12.872 3.015 -0.350 1.924 F9 6NM 20 6NM F10 F10 F 0 1 N N N -20.253 -7.464 10.875 2.525 -1.743 0.181 F10 6NM 21 6NM H1 H1 H 0 1 N N N -19.003 -11.695 14.352 2.098 3.204 -2.162 H1 6NM 22 6NM H2 H2 H 0 1 N N N -16.914 -11.823 13.074 -0.278 3.253 -1.528 H2 6NM 23 6NM H6 H6 H 0 1 N N N -20.590 -9.862 13.960 3.594 1.499 -1.214 H6 6NM 24 6NM H17 H17 H 0 1 N N N -18.329 -10.576 9.200 -2.717 -1.728 1.774 H17 6NM 25 6NM H18 H18 H 0 1 N N N -19.659 -9.753 7.331 -2.124 -4.036 1.163 H18 6NM 26 6NM H21 H21 H 0 1 N N N -15.220 -7.903 7.986 -1.332 -0.483 -2.099 H21 6NM 27 6NM H20 H20 H 0 1 N N N -16.655 -7.147 6.166 -0.791 -2.833 -2.580 H20 6NM 28 6NM H4 H4 H 0 1 N N N -17.964 -8.245 11.034 0.351 -0.145 1.012 H4 6NM 29 6NM H13 H13 H 0 1 N N N -13.896 -9.730 8.757 -4.557 0.370 0.759 H13 6NM 30 6NM H15 H15 H 0 1 N N N -14.809 -10.702 12.755 -1.935 3.579 0.610 H15 6NM 31 # 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 6NM C1 C2 SING Y N 1 6NM C1 C6 DOUB Y N 2 6NM C2 C3 DOUB Y N 3 6NM C6 C5 SING Y N 4 6NM C17 C18 DOUB Y N 5 6NM C17 C16 SING Y N 6 6NM C21 C20 SING Y N 7 6NM C21 C16 DOUB Y N 8 6NM C4 C3 SING Y N 9 6NM C4 C5 DOUB Y N 10 6NM C18 N19 SING Y N 11 6NM C20 N19 DOUB Y N 12 6NM C13 C12 SING Y N 13 6NM C13 N14 DOUB Y N 14 6NM C3 C11 SING N N 15 6NM C16 C12 SING N N 16 6NM C12 C11 DOUB Y N 17 6NM C5 C7 SING N N 18 6NM C11 N15 SING Y N 19 6NM C7 F8 SING N N 20 6NM C7 F9 SING N N 21 6NM C7 F10 SING N N 22 6NM N15 N14 SING Y N 23 6NM C1 H1 SING N N 24 6NM C2 H2 SING N N 25 6NM C6 H6 SING N N 26 6NM C17 H17 SING N N 27 6NM C18 H18 SING N N 28 6NM C21 H21 SING N N 29 6NM C20 H20 SING N N 30 6NM C4 H4 SING N N 31 6NM C13 H13 SING N N 32 6NM N15 H15 SING N N 33 # 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 6NM InChI InChI 1.03 "InChI=1S/C15H10F3N3/c16-15(17,18)12-3-1-2-11(8-12)14-13(9-20-21-14)10-4-6-19-7-5-10/h1-9H,(H,20,21)" 6NM InChIKey InChI 1.03 UZOPNNYVHHABCA-UHFFFAOYSA-N 6NM SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3" 6NM SMILES CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3" 6NM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3" 6NM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3" # 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 6NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-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 6NM "Create component" 2015-03-03 EBI 6NM "Initial release" 2015-05-13 RCSB #