data_3M1 # _chem_comp.id 3M1 _chem_comp.name "(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 F N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-07 _chem_comp.pdbx_modified_date 2011-08-19 _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 277.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3M1 _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 3P3R _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 3M1 OAA OAA O 0 1 N N N -1.228 1.444 -8.096 -1.084 2.453 -0.353 OAA 3M1 1 3M1 OAB OAB O 0 1 N N N -1.890 1.625 -2.619 4.807 0.309 0.129 OAB 3M1 2 3M1 OAC OAC O 0 1 N N N 1.750 -1.620 -3.820 1.093 -3.071 -0.194 OAC 3M1 3 3M1 OAD OAD O 0 1 N N N 0.043 0.001 -2.286 3.536 -1.819 -0.001 OAD 3M1 4 3M1 OAE OAE O -1 1 N N N -2.576 2.157 -4.762 3.857 2.191 0.073 OAE 3M1 5 3M1 FAF FAF F 0 1 N N N 0.255 1.080 -10.373 -2.277 0.195 2.092 FAF 3M1 6 3M1 CAG CAG C 0 1 Y N N 0.479 -2.544 -10.667 -4.944 -0.676 -0.211 CAG 3M1 7 3M1 CAH CAH C 0 1 Y N N -0.042 -2.865 -9.443 -4.446 -0.170 -1.400 CAH 3M1 8 3M1 CAI CAI C 0 1 Y N N 0.552 -1.199 -10.979 -4.218 -0.554 0.959 CAI 3M1 9 3M1 CAJ CAJ C 0 1 Y N N -0.391 -1.929 -8.491 -3.218 0.454 -1.428 CAJ 3M1 10 3M1 CAK CAK C 0 1 Y N N 0.734 -0.732 -5.837 0.004 -0.962 -0.230 CAK 3M1 11 3M1 CAL CAL C 0 1 Y N N -0.975 0.844 -5.647 1.323 1.063 -0.113 CAL 3M1 12 3M1 CAM CAM C 0 1 N N N -0.612 0.415 -7.790 -1.155 1.241 -0.275 CAM 3M1 13 3M1 CAN CAN C 0 1 Y N N 0.854 -0.808 -4.417 1.161 -1.713 -0.164 CAN 3M1 14 3M1 CAO CAO C 0 1 Y N N 0.166 -0.204 -10.055 -2.987 0.075 0.949 CAO 3M1 15 3M1 CAP CAP C 0 1 Y N N 0.026 -0.021 -3.648 2.399 -1.079 -0.067 CAP 3M1 16 3M1 CAQ CAQ C 0 1 Y N N -0.219 0.126 -6.376 0.078 0.434 -0.205 CAQ 3M1 17 3M1 CAR CAR C 0 1 Y N N -0.270 -0.590 -8.793 -2.473 0.578 -0.252 CAR 3M1 18 3M1 CAS CAS C 0 1 Y N N -0.852 0.784 -4.322 2.473 0.308 -0.036 CAS 3M1 19 3M1 NAT NAT N 1 1 N N N -1.718 1.560 -3.873 3.790 0.975 0.061 NAT 3M1 20 3M1 HOAC HOAC H 0 0 N N N 1.679 -1.531 -2.877 1.134 -3.447 -1.084 HOAC 3M1 21 3M1 HOAD HOAD H 0 0 N N N -0.637 0.584 -1.970 3.926 -2.017 -0.864 HOAD 3M1 22 3M1 HAG HAG H 0 1 N N N 0.817 -3.304 -11.356 -5.908 -1.164 -0.196 HAG 3M1 23 3M1 HAH HAH H 0 1 N N N -0.188 -3.909 -9.209 -5.022 -0.266 -2.309 HAH 3M1 24 3M1 HAI HAI H 0 1 N N N 0.913 -0.903 -11.953 -4.613 -0.951 1.883 HAI 3M1 25 3M1 HAJ HAJ H 0 1 N N N -0.754 -2.241 -7.523 -2.832 0.848 -2.357 HAJ 3M1 26 3M1 HAK HAK H 0 1 N N N 1.368 -1.327 -6.478 -0.955 -1.452 -0.306 HAK 3M1 27 3M1 HAL HAL H 0 1 N N N -1.709 1.495 -6.098 1.383 2.141 -0.089 HAL 3M1 28 # 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 3M1 OAA CAM DOUB N N 1 3M1 OAE NAT SING N N 2 3M1 FAF CAO SING N N 3 3M1 CAG CAH SING Y N 4 3M1 CAH CAJ DOUB Y N 5 3M1 CAI CAG DOUB Y N 6 3M1 CAI CAO SING Y N 7 3M1 CAK CAN SING Y N 8 3M1 CAL CAS DOUB Y N 9 3M1 CAM CAQ SING N N 10 3M1 CAN OAC SING N N 11 3M1 CAN CAP DOUB Y N 12 3M1 CAO CAR DOUB Y N 13 3M1 CAP OAD SING N N 14 3M1 CAQ CAK DOUB Y N 15 3M1 CAQ CAL SING Y N 16 3M1 CAR CAJ SING Y N 17 3M1 CAR CAM SING N N 18 3M1 CAS CAP SING Y N 19 3M1 CAS NAT SING N N 20 3M1 NAT OAB DOUB N N 21 3M1 OAC HOAC SING N N 22 3M1 OAD HOAD SING N N 23 3M1 CAG HAG SING N N 24 3M1 CAH HAH SING N N 25 3M1 CAI HAI SING N N 26 3M1 CAJ HAJ SING N N 27 3M1 CAK HAK SING N N 28 3M1 CAL HAL SING N N 29 # 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 3M1 SMILES ACDLabs 12.01 "Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1" 3M1 SMILES_CANONICAL CACTVS 3.370 "Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F" 3M1 SMILES CACTVS 3.370 "Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F" 3M1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F" 3M1 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F" 3M1 InChI InChI 1.03 "InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H" 3M1 InChIKey InChI 1.03 RQPAUNZYTYHKHA-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 3M1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone" 3M1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3,4-dihydroxy-5-nitro-phenyl)-(2-fluorophenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3M1 "Create component" 2011-03-07 RCSB 3M1 "Modify aromatic_flag" 2011-06-04 RCSB 3M1 "Modify descriptor" 2011-06-04 RCSB #