data_C7 # _chem_comp.id C7 _chem_comp.name "N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2020-03-27 _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 352.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7 _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 6ODA _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 C7 OAK O1 O 0 1 N N N 94.055 16.873 -58.156 -4.135 2.566 0.945 OAK C7 1 C7 CAI C1 C 0 1 N N N 95.242 16.771 -58.429 -3.887 2.268 -0.204 CAI C7 2 C7 NAJ N1 N 0 1 N N N 95.829 15.587 -58.369 -3.915 3.212 -1.166 NAJ C7 3 C7 OAL O2 O 0 1 N N N 95.080 14.479 -58.001 -4.234 4.551 -0.834 OAL C7 4 C7 CAH C2 C 0 1 N N N 96.186 17.898 -58.835 -3.541 0.844 -0.556 CAH C7 5 C7 CAG C3 C 0 1 N N N 95.641 19.324 -58.942 -3.580 -0.018 0.708 CAG C7 6 C7 CAE C4 C 0 1 Y N N 95.500 20.105 -60.216 -3.234 -1.441 0.356 CAE C7 7 C7 CAD C5 C 0 1 Y N N 95.841 19.513 -61.446 -4.238 -2.352 0.095 CAD C7 8 C7 CAC C6 C 0 1 Y N N 95.706 20.201 -62.645 -3.921 -3.658 -0.233 CAC C7 9 C7 CAB C7 C 0 1 Y N N 95.225 21.496 -62.650 -2.599 -4.056 -0.301 CAB C7 10 C7 CAA C8 C 0 1 Y N N 94.881 22.099 -61.451 -1.590 -3.149 -0.040 CAA C7 11 C7 CAF C9 C 0 1 Y N N 95.007 21.432 -60.210 -1.904 -1.837 0.289 CAF C7 12 C7 NAM N2 N 0 1 N N N 94.662 22.037 -59.014 -0.885 -0.916 0.548 NAM C7 13 C7 CAN C10 C 0 1 N N N 94.177 23.281 -58.796 0.342 -1.102 0.021 CAN C7 14 C7 OAP O3 O 0 1 N N N 93.971 24.074 -59.700 0.536 -2.014 -0.759 OAP C7 15 C7 CAO C11 C 0 1 Y N N 93.851 23.790 -57.407 1.450 -0.198 0.392 CAO C7 16 C7 CAQ C12 C 0 1 Y N N 93.352 25.098 -57.257 2.721 -0.388 -0.153 CAQ C7 17 C7 CAU C13 C 0 1 Y N N 94.031 23.009 -56.262 1.229 0.854 1.283 CAU C7 18 C7 CAT C14 C 0 1 Y N N 93.711 23.544 -55.012 2.268 1.694 1.625 CAT C7 19 C7 CAS C15 C 0 1 Y N N 93.215 24.829 -54.870 3.528 1.497 1.086 CAS C7 20 C7 CAR C16 C 0 1 Y N N 93.036 25.622 -55.996 3.752 0.460 0.198 CAR C7 21 C7 CAV C17 C 0 1 N N N 92.495 27.019 -55.814 5.125 0.257 -0.389 CAV C7 22 C7 FAW F1 F 0 1 N N N 93.180 27.633 -54.861 5.321 -1.102 -0.658 FAW C7 23 C7 FAX F2 F 0 1 N N N 91.226 26.919 -55.453 5.239 0.988 -1.576 FAX C7 24 C7 FAY F3 F 0 1 N N N 92.577 27.738 -56.924 6.092 0.695 0.523 FAY C7 25 C7 H1 H1 H 0 1 N N N 96.800 15.492 -58.586 -3.716 2.974 -2.085 H1 C7 26 C7 H2 H2 H 0 1 N N N 94.184 14.745 -57.829 -4.229 5.155 -1.589 H2 C7 27 C7 H3 H3 H 0 1 N N N 96.595 17.635 -59.822 -4.262 0.463 -1.278 H3 C7 28 C7 H4 H4 H 0 1 N N N 96.999 17.919 -58.094 -2.541 0.809 -0.988 H4 C7 29 C7 H5 H5 H 0 1 N N N 96.290 19.934 -58.296 -2.859 0.364 1.431 H5 C7 30 C7 H6 H6 H 0 1 N N N 94.630 19.283 -58.511 -4.580 0.017 1.140 H6 C7 31 C7 H7 H7 H 0 1 N N N 96.216 18.500 -61.458 -5.273 -2.045 0.148 H7 C7 32 C7 H8 H8 H 0 1 N N N 95.977 19.723 -63.575 -4.709 -4.369 -0.437 H8 C7 33 C7 H9 H9 H 0 1 N N N 95.118 22.034 -63.580 -2.355 -5.076 -0.558 H9 C7 34 C7 H10 H10 H 0 1 N N N 94.504 23.111 -61.464 -0.557 -3.460 -0.093 H10 C7 35 C7 H11 H11 H 0 1 N N N 94.789 21.476 -58.196 -1.060 -0.143 1.107 H11 C7 36 C7 H12 H12 H 0 1 N N N 93.209 25.712 -58.134 2.898 -1.197 -0.846 H12 C7 37 C7 H13 H13 H 0 1 N N N 94.414 22.002 -56.343 0.247 1.009 1.704 H13 C7 38 C7 H14 H14 H 0 1 N N N 93.855 22.937 -54.130 2.099 2.508 2.314 H14 C7 39 C7 H15 H15 H 0 1 N N N 92.969 25.212 -53.891 4.338 2.158 1.357 H15 C7 40 # # 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 C7 CAB CAC DOUB Y N 1 C7 CAB CAA SING Y N 2 C7 CAC CAD SING Y N 3 C7 CAA CAF DOUB Y N 4 C7 CAD CAE DOUB Y N 5 C7 CAE CAF SING Y N 6 C7 CAE CAG SING N N 7 C7 CAF NAM SING N N 8 C7 OAP CAN DOUB N N 9 C7 NAM CAN SING N N 10 C7 CAG CAH SING N N 11 C7 CAH CAI SING N N 12 C7 CAN CAO SING N N 13 C7 CAI NAJ SING N N 14 C7 CAI OAK DOUB N N 15 C7 NAJ OAL SING N N 16 C7 CAO CAQ DOUB Y N 17 C7 CAO CAU SING Y N 18 C7 CAQ CAR SING Y N 19 C7 FAY CAV SING N N 20 C7 CAU CAT DOUB Y N 21 C7 CAR CAV SING N N 22 C7 CAR CAS DOUB Y N 23 C7 CAV FAX SING N N 24 C7 CAV FAW SING N N 25 C7 CAT CAS SING Y N 26 C7 NAJ H1 SING N N 27 C7 OAL H2 SING N N 28 C7 CAH H3 SING N N 29 C7 CAH H4 SING N N 30 C7 CAG H5 SING N N 31 C7 CAG H6 SING N N 32 C7 CAD H7 SING N N 33 C7 CAC H8 SING N N 34 C7 CAB H9 SING N N 35 C7 CAA H10 SING N N 36 C7 NAM H11 SING N N 37 C7 CAQ H12 SING N N 38 C7 CAU H13 SING N N 39 C7 CAT H14 SING N N 40 C7 CAS H15 SING N N 41 # # 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 C7 SMILES ACDLabs 12.01 "O=C(NO)CCc1c(cccc1)NC(c2cc(ccc2)C(F)(F)F)=O" C7 InChI InChI 1.03 "InChI=1S/C17H15F3N2O3/c18-17(19,20)13-6-3-5-12(10-13)16(24)21-14-7-2-1-4-11(14)8-9-15(23)22-25/h1-7,10,25H,8-9H2,(H,21,24)(H,22,23)" C7 InChIKey InChI 1.03 QXXNUWFIASXMCG-UHFFFAOYSA-N C7 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)C(F)(F)F" C7 SMILES CACTVS 3.385 "ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)C(F)(F)F" C7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F)(F)F" C7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F)(F)F" # # 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 C7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide" C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-3-(trifluoromethyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7 "Create component" 2019-03-27 RCSB C7 "Initial release" 2020-04-01 RCSB ##