data_A2W # _chem_comp.id A2W _chem_comp.name "3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2018-03-23 _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 318.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2W _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 5OPA _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 A2W C10 C1 C 0 1 Y N N -15.397 18.406 4.582 -3.842 1.665 -0.550 C10 A2W 1 A2W C13 C2 C 0 1 Y N N -17.003 16.090 4.336 -5.719 -0.250 0.140 C13 A2W 2 A2W C15 C3 C 0 1 Y N N -12.947 15.982 3.218 -1.546 -0.882 0.836 C15 A2W 3 A2W C17 C4 C 0 1 N N N -10.587 15.701 2.245 0.784 -1.722 1.434 C17 A2W 4 A2W C20 C5 C 0 1 Y N N -7.880 16.638 4.510 1.573 -4.077 -1.179 C20 A2W 5 A2W C22 C6 C 0 1 Y N N -8.295 16.796 2.336 2.473 -2.308 -0.334 C22 A2W 6 A2W C24 C7 C 0 1 Y N N -10.120 21.136 2.243 3.643 1.547 1.098 C24 A2W 7 A2W C02 C8 C 0 1 Y N N -9.472 20.808 1.027 4.001 2.189 -0.076 C02 A2W 8 A2W C03 C9 C 0 1 Y N N -9.614 19.644 0.279 3.093 2.293 -1.118 C03 A2W 9 A2W C04 C10 C 0 1 Y N N -10.433 18.662 0.809 1.828 1.757 -0.989 C04 A2W 10 A2W C05 C11 C 0 1 Y N N -11.092 18.898 2.072 1.464 1.110 0.190 C05 A2W 11 A2W C06 C12 C 0 1 Y N N -11.949 17.882 2.572 0.105 0.533 0.333 C06 A2W 12 A2W C09 C13 C 0 1 Y N N -15.002 17.158 3.894 -3.435 0.473 0.036 C09 A2W 13 A2W C11 C14 C 0 1 Y N N -16.709 18.322 5.108 -5.183 1.896 -0.783 C11 A2W 14 A2W C12 C15 C 0 1 Y N N -17.462 17.131 5.100 -6.121 0.940 -0.439 C12 A2W 15 A2W C14 C16 C 0 1 Y N N -15.720 16.041 3.794 -4.380 -0.482 0.385 C14 A2W 16 A2W C16 C17 C 0 1 Y N N -11.756 16.465 2.677 -0.205 -0.726 0.886 C16 A2W 17 A2W C19 C18 C 0 1 Y N N -9.133 16.061 4.310 0.751 -3.653 -0.200 C19 A2W 18 A2W C23 C19 C 0 1 Y N N -10.979 20.137 2.766 2.381 1.008 1.235 C23 A2W 19 A2W F01 F1 F 0 1 N N N -8.650 21.776 0.440 5.238 2.716 -0.206 F01 A2W 20 A2W N07 N1 N 0 1 Y N N -13.136 18.167 2.998 -1.022 1.109 -0.028 N07 A2W 21 A2W N08 N2 N 0 1 Y N N -13.726 17.081 3.343 -2.075 0.236 0.273 N08 A2W 22 A2W N18 N3 N 0 1 Y N N -9.378 16.160 2.961 1.322 -2.530 0.336 N18 A2W 23 A2W N21 N4 N 0 1 Y N N -7.377 17.090 3.268 2.619 -3.240 -1.235 N21 A2W 24 A2W H1 H1 H 0 1 N N N -14.762 19.275 4.672 -3.109 2.412 -0.819 H1 A2W 25 A2W H2 H2 H 0 1 N N N -17.671 15.264 4.144 -6.454 -0.995 0.408 H2 A2W 26 A2W H3 H3 H 0 1 N N N -13.192 14.963 3.478 -2.099 -1.744 1.179 H3 A2W 27 A2W H4 H4 H 0 1 N N N -10.752 14.635 2.459 1.598 -1.192 1.927 H4 A2W 28 A2W H5 H5 H 0 1 N N N -10.442 15.840 1.163 0.285 -2.372 2.153 H5 A2W 29 A2W H6 H6 H 0 1 N N N -7.375 16.726 5.460 1.419 -4.943 -1.807 H6 A2W 30 A2W H7 H7 H 0 1 N N N -8.214 17.013 1.281 3.160 -1.495 -0.151 H7 A2W 31 A2W H8 H8 H 0 1 N N N -9.970 22.084 2.739 4.355 1.464 1.906 H8 A2W 32 A2W H9 H9 H 0 1 N N N -9.111 19.513 -0.668 3.376 2.795 -2.031 H9 A2W 33 A2W H10 H10 H 0 1 N N N -10.578 17.730 0.284 1.121 1.839 -1.801 H10 A2W 34 A2W H11 H11 H 0 1 N N N -17.152 19.210 5.534 -5.500 2.825 -1.235 H11 A2W 35 A2W H12 H12 H 0 1 N N N -18.371 17.042 5.677 -7.168 1.120 -0.630 H12 A2W 36 A2W H13 H13 H 0 1 N N N -15.332 15.151 3.321 -4.067 -1.410 0.841 H13 A2W 37 A2W H14 H14 H 0 1 N N N -9.778 15.626 5.060 -0.179 -4.110 0.103 H14 A2W 38 A2W H15 H15 H 0 1 N N N -11.537 20.312 3.674 2.104 0.504 2.150 H15 A2W 39 # 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 A2W C03 C04 DOUB Y N 1 A2W C03 C02 SING Y N 2 A2W F01 C02 SING N N 3 A2W C04 C05 SING Y N 4 A2W C02 C24 DOUB Y N 5 A2W C05 C06 SING N N 6 A2W C05 C23 DOUB Y N 7 A2W C24 C23 SING Y N 8 A2W C17 C16 SING N N 9 A2W C17 N18 SING N N 10 A2W C22 N18 SING Y N 11 A2W C22 N21 DOUB Y N 12 A2W C06 C16 SING Y N 13 A2W C06 N07 DOUB Y N 14 A2W C16 C15 DOUB Y N 15 A2W N18 C19 SING Y N 16 A2W N07 N08 SING Y N 17 A2W C15 N08 SING Y N 18 A2W N21 C20 SING Y N 19 A2W N08 C09 SING N N 20 A2W C14 C09 DOUB Y N 21 A2W C14 C13 SING Y N 22 A2W C09 C10 SING Y N 23 A2W C19 C20 DOUB Y N 24 A2W C13 C12 DOUB Y N 25 A2W C10 C11 DOUB Y N 26 A2W C12 C11 SING Y N 27 A2W C10 H1 SING N N 28 A2W C13 H2 SING N N 29 A2W C15 H3 SING N N 30 A2W C17 H4 SING N N 31 A2W C17 H5 SING N N 32 A2W C20 H6 SING N N 33 A2W C22 H7 SING N N 34 A2W C24 H8 SING N N 35 A2W C03 H9 SING N N 36 A2W C04 H10 SING N N 37 A2W C11 H11 SING N N 38 A2W C12 H12 SING N N 39 A2W C14 H13 SING N N 40 A2W C19 H14 SING N N 41 A2W C23 H15 SING N N 42 # 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 A2W InChI InChI 1.03 "InChI=1S/C19H15FN4/c20-17-8-6-15(7-9-17)19-16(12-23-11-10-21-14-23)13-24(22-19)18-4-2-1-3-5-18/h1-11,13-14H,12H2" A2W InChIKey InChI 1.03 KWPMFVYWNXVKNC-UHFFFAOYSA-N A2W SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4" A2W SMILES CACTVS 3.385 "Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4" A2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4" A2W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4" # 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 A2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A2W "Create component" 2017-08-09 EBI A2W "Initial release" 2018-03-28 RCSB #