data_CV3 # _chem_comp.id CV3 _chem_comp.name "(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2020-03-13 _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 346.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV3 _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 6K30 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CV3 C13 C1 C 0 1 Y N N 24.098 18.976 -6.830 -4.491 -0.932 1.335 C13 CV3 1 CV3 C15 C2 C 0 1 Y N N 23.668 18.246 -3.759 -2.739 -2.412 -0.205 C15 CV3 2 CV3 C17 C3 C 0 1 N N N 27.392 21.185 -2.307 -0.263 1.152 -2.219 C17 CV3 3 CV3 C20 C4 C 0 1 Y N N 24.942 24.405 -1.421 0.985 -0.098 0.077 C20 CV3 4 CV3 C21 C5 C 0 1 Y N N 23.412 23.354 0.465 3.367 0.008 0.301 C21 CV3 5 CV3 C01 C6 C 0 1 N N N 25.677 19.803 -3.212 -1.894 -0.429 -1.372 C01 CV3 6 CV3 C02 C7 C 0 1 N N N 25.834 21.905 -4.031 -1.449 1.502 -0.067 C02 CV3 7 CV3 C03 C8 C 0 1 N N N 25.186 23.007 -3.618 -0.439 1.818 0.776 C03 CV3 8 CV3 C04 C9 C 0 1 Y N N 23.756 22.012 -1.795 2.039 1.881 0.984 C04 CV3 9 CV3 C05 C10 C 0 1 Y N N 24.310 24.518 -0.043 2.227 -0.679 -0.076 C05 CV3 10 CV3 C06 C11 C 0 1 N N N 26.299 21.894 -5.491 -2.825 1.972 0.176 C06 CV3 11 CV3 C07 C12 C 0 1 Y N N 22.937 17.995 -6.407 -4.422 -2.298 1.488 C07 CV3 12 CV3 C08 C13 C 0 1 N N N 22.821 23.450 1.739 4.720 -0.634 0.131 C08 CV3 13 CV3 O09 O1 O 0 1 N N N 26.603 22.835 -6.036 -3.051 3.165 0.249 O09 CV3 14 CV3 N10 N1 N 0 1 N N N 26.227 20.586 -6.219 -3.823 1.100 0.316 N10 CV3 15 CV3 C11 C14 C 0 1 Y N N 24.987 19.556 -5.775 -3.681 -0.273 0.404 C11 CV3 16 CV3 C12 C15 C 0 1 Y N N 24.792 19.185 -4.163 -2.794 -1.017 -0.373 C12 CV3 17 CV3 C14 C16 C 0 1 Y N N 22.720 17.625 -4.841 -3.543 -3.040 0.715 C14 CV3 18 CV3 N16 N2 N 0 1 N N N 26.152 20.980 -3.189 -1.228 0.716 -1.207 N16 CV3 19 CV3 O18 O2 O 0 1 N N N 25.871 18.970 -2.420 -1.744 -1.025 -2.421 O18 CV3 20 CV3 C19 C17 C 0 1 Y N N 24.669 23.141 -2.253 0.881 1.191 0.609 C19 CV3 21 CV3 C23 C18 C 0 1 Y N N 23.139 22.116 -0.420 3.272 1.282 0.834 C23 CV3 22 CV3 F81 F1 F 0 1 N N N 23.464 23.709 2.372 5.590 -0.157 1.117 F81 CV3 23 CV3 F82 F2 F 0 1 N N N 22.184 24.125 1.631 4.595 -2.022 0.250 F82 CV3 24 CV3 F83 F3 F 0 1 N N N 22.379 22.676 2.085 5.229 -0.319 -1.134 F83 CV3 25 CV3 H131 H1 H 0 0 N N N 24.250 19.226 -7.870 -5.182 -0.362 1.938 H131 CV3 26 CV3 H151 H2 H 0 0 N N N 23.521 18.004 -2.717 -2.056 -2.996 -0.805 H151 CV3 27 CV3 H172 H3 H 0 0 N N N 27.524 20.313 -1.650 -0.166 0.382 -2.984 H172 CV3 28 CV3 H171 H4 H 0 0 N N N 28.281 21.301 -2.945 -0.610 2.078 -2.677 H171 CV3 29 CV3 H173 H5 H 0 0 N N N 27.260 22.089 -1.694 0.706 1.321 -1.748 H173 CV3 30 CV3 H201 H6 H 0 0 N N N 25.569 25.195 -1.807 0.096 -0.635 -0.219 H201 CV3 31 CV3 H031 H7 H 0 0 N N N 25.041 23.820 -4.314 -0.602 2.530 1.572 H031 CV3 32 CV3 H041 H8 H 0 0 N N N 23.556 21.164 -2.433 1.967 2.875 1.400 H041 CV3 33 CV3 H051 H9 H 0 0 N N N 24.481 25.390 0.571 2.309 -1.673 -0.491 H051 CV3 34 CV3 H071 H10 H 0 0 N N N 22.287 17.570 -7.158 -5.053 -2.792 2.212 H071 CV3 35 CV3 H101 H11 H 0 0 N N N 26.885 20.342 -6.932 -4.724 1.458 0.361 H101 CV3 36 CV3 H141 H12 H 0 0 N N N 21.926 16.954 -4.547 -3.492 -4.112 0.835 H141 CV3 37 CV3 H231 H13 H 0 0 N N N 22.505 21.322 -0.054 4.167 1.808 1.135 H231 CV3 38 # # 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 CV3 C13 C07 DOUB Y N 1 CV3 C13 C11 SING Y N 2 CV3 C07 C14 SING Y N 3 CV3 N10 C11 SING N N 4 CV3 N10 C06 SING N N 5 CV3 O09 C06 DOUB N N 6 CV3 C11 C12 DOUB Y N 7 CV3 C06 C02 SING N N 8 CV3 C14 C15 DOUB Y N 9 CV3 C12 C15 SING Y N 10 CV3 C12 C01 SING N N 11 CV3 C02 C03 DOUB N Z 12 CV3 C02 N16 SING N N 13 CV3 C03 C19 SING N N 14 CV3 C01 N16 SING N N 15 CV3 C01 O18 DOUB N N 16 CV3 N16 C17 SING N N 17 CV3 C19 C04 DOUB Y N 18 CV3 C19 C20 SING Y N 19 CV3 C04 C23 SING Y N 20 CV3 C20 C05 DOUB Y N 21 CV3 C23 C21 DOUB Y N 22 CV3 C05 C21 SING Y N 23 CV3 C21 C08 SING N N 24 CV3 F82 C08 SING N N 25 CV3 C08 F83 SING N N 26 CV3 C08 F81 SING N N 27 CV3 C13 H131 SING N N 28 CV3 C15 H151 SING N N 29 CV3 C17 H172 SING N N 30 CV3 C17 H171 SING N N 31 CV3 C17 H173 SING N N 32 CV3 C20 H201 SING N N 33 CV3 C03 H031 SING N N 34 CV3 C04 H041 SING N N 35 CV3 C05 H051 SING N N 36 CV3 C07 H071 SING N N 37 CV3 N10 H101 SING N N 38 CV3 C14 H141 SING N N 39 CV3 C23 H231 SING N N 40 # # 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 CV3 InChI InChI 1.03 "InChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10-" CV3 InChIKey InChI 1.03 NVEJUUHKRHQWHW-GDNBJRDFSA-N CV3 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccc(cc3)C(F)(F)F" CV3 SMILES CACTVS 3.385 "CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F" CV3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccccc3C1=O" CV3 SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)Nc3ccccc3C1=O" # _pdbx_chem_comp_identifier.comp_id CV3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CV3 "Create component" 2019-05-20 PDBJ CV3 "Modify model coordinates code" 2019-06-27 PDBJ CV3 "Other modification" 2019-09-17 PDBJ CV3 "Initial release" 2020-03-18 RCSB ##