data_NTD # _chem_comp.id NTD _chem_comp.name "2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 F3 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 329.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1T47 _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 NTD O1 O1 O 0 1 N N N 58.554 52.619 39.056 4.051 1.630 -0.663 O1 NTD 1 NTD C5 C5 C 0 1 N N N 58.808 52.668 40.258 3.733 0.703 0.053 C5 NTD 2 NTD C2 C2 C 0 1 N N N 60.076 53.402 40.698 4.797 -0.168 0.668 C2 NTD 3 NTD C3 C3 C 0 1 N N N 60.546 52.876 42.054 4.245 -1.582 0.865 C3 NTD 4 NTD C4 C4 C 0 1 N N N 59.405 52.941 43.069 3.010 -1.520 1.768 C4 NTD 5 NTD C1 C1 C 0 1 N N N 58.183 52.200 42.513 1.973 -0.625 1.142 C1 NTD 6 NTD O5 O5 O 0 1 N N N 57.393 51.707 43.319 0.794 -0.831 1.348 O5 NTD 7 NTD C6 C6 C 0 1 N N N 57.931 52.069 41.153 2.364 0.448 0.307 C6 NTD 8 NTD C7 C7 C 0 1 N N N 56.715 51.291 40.651 1.389 1.268 -0.270 C7 NTD 9 NTD O7 O7 O 0 1 N N N 55.715 50.961 41.510 1.753 2.370 -0.952 O7 NTD 10 NTD C8 C8 C 0 1 Y N N 56.605 50.862 39.184 -0.036 0.926 -0.131 C8 NTD 11 NTD C13 C13 C 0 1 Y N N 57.393 49.811 38.721 -0.892 1.763 0.594 C13 NTD 12 NTD C12 C12 C 0 1 Y N N 57.210 49.312 37.435 -2.225 1.435 0.719 C12 NTD 13 NTD C11 C11 C 0 1 Y N N 56.236 49.855 36.607 -2.717 0.282 0.132 C11 NTD 14 NTD C14 C14 C 0 1 N N N 56.002 49.280 35.206 -4.176 -0.069 0.275 C14 NTD 15 NTD F2 F2 F 0 1 N N N 55.214 48.213 35.300 -4.819 0.913 1.036 F2 NTD 16 NTD F3 F3 F 0 1 N N N 55.414 50.180 34.418 -4.765 -0.137 -0.992 F3 NTD 17 NTD F1 F1 F 0 1 N N N 57.159 48.943 34.651 -4.297 -1.307 0.914 F1 NTD 18 NTD C10 C10 C 0 1 Y N N 55.460 50.913 37.067 -1.876 -0.551 -0.585 C10 NTD 19 NTD C9 C9 C 0 1 Y N N 55.641 51.414 38.352 -0.542 -0.235 -0.726 C9 NTD 20 NTD N N N 1 1 N N N 54.911 52.451 38.752 0.356 -1.127 -1.494 N NTD 21 NTD ON2 ON2 O 0 1 N N N 55.121 53.037 40.022 -0.056 -2.196 -1.907 ON2 NTD 22 NTD ON1 ON1 O -1 1 N N N 53.917 52.995 37.879 1.506 -0.792 -1.712 ON1 NTD 23 NTD H21 1H2 H 0 1 N N N 59.936 54.508 40.706 5.663 -0.205 0.008 H21 NTD 24 NTD H22 2H2 H 0 1 N N N 60.880 53.344 39.927 5.092 0.244 1.633 H22 NTD 25 NTD H31 1H3 H 0 1 N N N 61.456 53.410 42.415 3.968 -2.003 -0.101 H31 NTD 26 NTD H32 2H3 H 0 1 N N N 60.977 51.851 41.977 5.006 -2.208 1.331 H32 NTD 27 NTD H41 1H4 H 0 1 N N N 59.164 53.989 43.365 2.601 -2.523 1.894 H41 NTD 28 NTD H42 2H4 H 0 1 N N N 59.710 52.558 44.071 3.292 -1.118 2.742 H42 NTD 29 NTD HO7 HO7 H 0 1 N N N 54.959 50.477 41.198 1.246 2.647 -1.728 HO7 NTD 30 NTD H13 H13 H 0 1 N N N 58.165 49.372 39.375 -0.510 2.662 1.053 H13 NTD 31 NTD H12 H12 H 0 1 N N N 57.840 48.483 37.071 -2.888 2.080 1.278 H12 NTD 32 NTD H10 H10 H 0 1 N N N 54.696 51.358 36.408 -2.268 -1.449 -1.040 H10 NTD 33 # 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 NTD O1 C5 DOUB N N 1 NTD C5 C2 SING N N 2 NTD C5 C6 SING N N 3 NTD C2 C3 SING N N 4 NTD C2 H21 SING N N 5 NTD C2 H22 SING N N 6 NTD C3 C4 SING N N 7 NTD C3 H31 SING N N 8 NTD C3 H32 SING N N 9 NTD C4 C1 SING N N 10 NTD C4 H41 SING N N 11 NTD C4 H42 SING N N 12 NTD C1 O5 DOUB N N 13 NTD C1 C6 SING N N 14 NTD C6 C7 DOUB N N 15 NTD C7 O7 SING N N 16 NTD C7 C8 SING N N 17 NTD O7 HO7 SING N N 18 NTD C8 C13 DOUB Y N 19 NTD C8 C9 SING Y N 20 NTD C13 C12 SING Y N 21 NTD C13 H13 SING N N 22 NTD C12 C11 DOUB Y N 23 NTD C12 H12 SING N N 24 NTD C11 C14 SING N N 25 NTD C11 C10 SING Y N 26 NTD C14 F2 SING N N 27 NTD C14 F3 SING N N 28 NTD C14 F1 SING N N 29 NTD C10 C9 DOUB Y N 30 NTD C10 H10 SING N N 31 NTD C9 N SING N N 32 NTD N ON2 DOUB N N 33 NTD N ON1 SING N N 34 # 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 NTD SMILES ACDLabs 10.04 "O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2" NTD SMILES_CANONICAL CACTVS 3.341 "OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O" NTD SMILES CACTVS 3.341 "OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O" NTD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O" NTD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O" NTD InChI InChI 1.03 "InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2" NTD InChIKey InChI 1.03 PMHVFNYNPNKNRO-UHFFFAOYSA-N # 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 NTD "SYSTEMATIC NAME" ACDLabs 10.04 "2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione" NTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-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 NTD "Create component" 2004-05-17 RCSB NTD "Modify descriptor" 2011-06-04 RCSB #