data_H2M # _chem_comp.id H2M _chem_comp.name "1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 303.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2M _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 5QHC _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 H2M C4 C1 C 0 1 Y N N 32.309 -44.567 74.451 2.323 0.674 -0.034 C4 H2M 1 H2M C5 C2 C 0 1 Y N N 31.027 -44.845 74.016 3.418 1.488 0.216 C5 H2M 2 H2M C6 C3 C 0 1 Y N N 30.855 -45.382 72.755 3.298 2.861 0.112 C6 H2M 3 H2M C7 C4 C 0 1 Y N N 31.951 -45.655 71.944 2.087 3.431 -0.240 C7 H2M 4 H2M C8 C5 C 0 1 Y N N 33.217 -45.367 72.406 0.989 2.633 -0.491 C8 H2M 5 H2M C10 C6 C 0 1 Y N N 34.678 -44.276 74.017 -0.080 0.387 -0.653 C10 H2M 6 H2M C13 C7 C 0 1 Y N N 37.064 -42.993 74.453 -2.274 -1.229 -1.146 C13 H2M 7 H2M C15 C8 C 0 1 Y N N 35.834 -44.987 73.885 -1.300 0.656 -0.036 C15 H2M 8 H2M O O1 O 0 1 N N N 31.330 -42.188 75.685 1.893 -0.968 2.284 O H2M 9 H2M C2 C9 C 0 1 N N N 32.046 -42.927 76.295 2.221 -1.412 1.204 C2 H2M 10 H2M C1 C10 C 0 1 N N N 32.540 -42.757 77.722 2.462 -2.865 0.845 C1 H2M 11 H2M N N1 N 0 1 N N N 32.578 -44.099 75.759 2.443 -0.715 0.071 N H2M 12 H2M C3 C11 C 0 1 N N N 33.453 -44.820 76.705 2.804 -1.546 -0.975 C3 H2M 13 H2M C C12 C 0 1 N N N 33.578 -43.883 77.954 2.842 -2.813 -0.621 C H2M 14 H2M C9 C13 C 0 1 Y N N 33.386 -44.798 73.636 1.097 1.249 -0.384 C9 H2M 15 H2M C14 C14 C 0 1 Y N N 36.997 -44.319 74.100 -2.390 -0.152 -0.285 C14 H2M 16 H2M C16 C15 C 0 1 N N N 38.246 -45.029 73.860 -3.711 0.138 0.381 C16 H2M 17 H2M F2 F1 F 0 1 N N N 38.743 -44.665 72.770 -3.483 0.740 1.623 F2 H2M 18 H2M F1 F2 F 0 1 N N N 39.267 -44.722 74.712 -4.460 1.001 -0.425 F1 H2M 19 H2M F F3 F 0 1 N N N 38.106 -46.333 73.779 -4.413 -1.058 0.565 F H2M 20 H2M C12 C16 C 0 1 Y N N 35.889 -42.294 74.617 -1.065 -1.501 -1.762 C12 H2M 21 H2M C11 C17 C 0 1 Y N N 34.692 -42.939 74.410 0.031 -0.699 -1.520 C11 H2M 22 H2M H1 H1 H 0 1 N N N 30.176 -44.646 74.650 4.366 1.049 0.491 H1 H2M 23 H2M H2 H2 H 0 1 N N N 29.859 -45.592 72.395 4.152 3.491 0.307 H2 H2M 24 H2M H3 H3 H 0 1 N N N 31.812 -46.087 70.964 2.002 4.504 -0.324 H3 H2M 25 H2M H4 H4 H 0 1 N N N 34.078 -45.592 71.794 0.046 3.082 -0.766 H4 H2M 26 H2M H5 H5 H 0 1 N N N 38.018 -42.509 74.599 -3.130 -1.859 -1.339 H5 H2M 27 H2M H6 H6 H 0 1 N N N 35.825 -46.034 73.621 -1.392 1.496 0.637 H6 H2M 28 H2M H7 H7 H 0 1 N N N 33.012 -41.771 77.848 3.278 -3.276 1.439 H7 H2M 29 H2M H8 H8 H 0 1 N N N 31.704 -42.857 78.430 1.553 -3.449 0.985 H8 H2M 30 H2M H9 H9 H 0 1 N N N 33.910 -45.788 76.565 3.026 -1.195 -1.972 H9 H2M 31 H2M H10 H10 H 0 1 N N N 34.245 -43.997 78.796 3.092 -3.653 -1.252 H10 H2M 32 H2M H11 H11 H 0 1 N N N 35.907 -41.253 74.904 -0.980 -2.343 -2.433 H11 H2M 33 H2M H12 H12 H 0 1 N N N 33.762 -42.409 74.552 0.974 -0.912 -2.002 H12 H2M 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 H2M C7 C8 DOUB Y N 1 H2M C7 C6 SING Y N 2 H2M C8 C9 SING Y N 3 H2M C6 C5 DOUB Y N 4 H2M F2 C16 SING N N 5 H2M C9 C10 SING N N 6 H2M C9 C4 DOUB Y N 7 H2M F C16 SING N N 8 H2M C16 C14 SING N N 9 H2M C16 F1 SING N N 10 H2M C15 C10 DOUB Y N 11 H2M C15 C14 SING Y N 12 H2M C5 C4 SING Y N 13 H2M C10 C11 SING Y N 14 H2M C14 C13 DOUB Y N 15 H2M C11 C12 DOUB Y N 16 H2M C4 N SING N N 17 H2M C13 C12 SING Y N 18 H2M O C2 DOUB N N 19 H2M N C2 SING N N 20 H2M N C3 SING N N 21 H2M C2 C1 SING N N 22 H2M C3 C DOUB N N 23 H2M C1 C SING N N 24 H2M C5 H1 SING N N 25 H2M C6 H2 SING N N 26 H2M C7 H3 SING N N 27 H2M C8 H4 SING N N 28 H2M C13 H5 SING N N 29 H2M C15 H6 SING N N 30 H2M C1 H7 SING N N 31 H2M C1 H8 SING N N 32 H2M C3 H9 SING N N 33 H2M C H10 SING N N 34 H2M C12 H11 SING N N 35 H2M C11 H12 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 H2M SMILES ACDLabs 12.01 "c2(N1C(=O)CC=C1)ccccc2c3cccc(c3)C(F)(F)F" H2M InChI InChI 1.03 "InChI=1S/C17H12F3NO/c18-17(19,20)13-6-3-5-12(11-13)14-7-1-2-8-15(14)21-10-4-9-16(21)22/h1-8,10-11H,9H2" H2M InChIKey InChI 1.03 AIIYIYPODZMVSU-UHFFFAOYSA-N H2M SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O" H2M SMILES CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O" H2M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O" H2M SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O" # # 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 H2M "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one" H2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-[3-(trifluoromethyl)phenyl]phenyl]-3~{H}-pyrrol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2M "Create component" 2018-06-11 RCSB H2M "Initial release" 2019-03-27 RCSB ##