data_D8F # _chem_comp.id D8F _chem_comp.name "(4-nitrophenyl) hexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-17 _chem_comp.pdbx_modified_date 2020-07-03 _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 237.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8F _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 6KEU _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 D8F CAF C1 C 0 1 N N N -9.532 -22.647 -12.867 5.201 0.151 0.027 CAF D8F 1 D8F CAG C2 C 0 1 N N N -9.783 -21.388 -13.709 3.742 -0.266 -0.173 CAG D8F 2 D8F CAH C3 C 0 1 N N N -9.011 -22.337 -11.459 6.119 -0.852 -0.674 CAH D8F 3 D8F CAI C4 C 0 1 N N N -8.567 -20.744 -14.410 2.825 0.738 0.529 CAI D8F 4 D8F CAJ C5 C 0 1 N N N -10.048 -21.697 -10.534 7.577 -0.436 -0.474 CAJ D8F 5 D8F CAK C6 C 0 1 N N N -7.756 -21.556 -15.432 1.388 0.327 0.332 CAK D8F 6 D8F CAL C7 C 0 1 Y N N -7.913 -21.204 -17.832 -0.874 0.699 0.564 CAL D8F 7 D8F CAM C8 C 0 1 Y N N -8.680 -22.335 -18.077 -1.451 -0.392 1.197 CAM D8F 8 D8F CAN C9 C 0 1 Y N N -7.831 -20.281 -18.834 -1.601 1.419 -0.373 CAN D8F 9 D8F CAO C10 C 0 1 Y N N -9.296 -21.578 -20.274 -3.467 -0.046 -0.048 CAO D8F 10 D8F CAP C11 C 0 1 Y N N -9.374 -22.530 -19.275 -2.746 -0.762 0.890 CAP D8F 11 D8F CAQ C12 C 0 1 Y N N -8.522 -20.455 -20.036 -2.896 1.045 -0.677 CAQ D8F 12 D8F NAE N1 N 1 1 N N N -10.020 -21.779 -21.514 -4.854 -0.445 -0.375 NAE D8F 13 D8F OAA O1 O 0 1 N N N -7.210 -20.997 -16.623 0.400 1.065 0.864 OAA D8F 14 D8F OAB O2 O 0 1 N N N -7.543 -22.686 -15.174 1.125 -0.665 -0.304 OAB D8F 15 D8F OAC O3 O -1 1 N N N -10.898 -22.877 -21.541 -5.492 0.188 -1.198 OAC D8F 16 D8F OAD O4 O 0 1 N N N -9.876 -20.900 -22.619 -5.358 -1.406 0.178 OAD D8F 17 D8F HAF1 H1 H 0 0 N N N -10.478 -23.201 -12.776 5.357 1.143 -0.395 HAF1 D8F 18 D8F HAF2 H2 H 0 0 N N N -8.790 -23.272 -13.385 5.431 0.170 1.093 HAF2 D8F 19 D8F HAG2 H3 H 0 0 N N N -10.220 -20.629 -13.044 3.513 -0.284 -1.238 HAG2 D8F 20 D8F HAG1 H4 H 0 0 N N N -10.511 -21.654 -14.490 3.587 -1.258 0.250 HAG1 D8F 21 D8F HAH1 H5 H 0 0 N N N -8.674 -23.279 -11.001 5.963 -1.845 -0.252 HAH1 D8F 22 D8F HAH2 H6 H 0 0 N N N -8.158 -21.648 -11.550 5.889 -0.871 -1.740 HAH2 D8F 23 D8F HAI1 H7 H 0 0 N N N -7.867 -20.439 -13.618 3.054 0.756 1.595 HAI1 D8F 24 D8F HAI2 H8 H 0 0 N N N -8.938 -19.851 -14.935 2.980 1.730 0.107 HAI2 D8F 25 D8F HAJ2 H9 H 0 0 N N N -9.595 -21.508 -9.549 7.733 0.557 -0.897 HAJ2 D8F 26 D8F HAJ3 H10 H 0 0 N N N -10.390 -20.746 -10.969 7.807 -0.417 0.591 HAJ3 D8F 27 D8F HAJ1 H11 H 0 0 N N N -10.905 -22.376 -10.419 8.231 -1.150 -0.974 HAJ1 D8F 28 D8F HAM1 H12 H 0 0 N N N -8.743 -23.094 -17.312 -0.888 -0.951 1.930 HAM1 D8F 29 D8F HAN1 H13 H 0 0 N N N -7.221 -19.400 -18.695 -1.156 2.271 -0.864 HAN1 D8F 30 D8F HAP1 H14 H 0 0 N N N -9.968 -23.420 -19.419 -3.194 -1.614 1.380 HAP1 D8F 31 D8F HAQ1 H15 H 0 0 N N N -8.450 -19.694 -20.799 -3.461 1.602 -1.409 HAQ1 D8F 32 # # 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 D8F OAD NAE DOUB N N 1 D8F OAC NAE SING N N 2 D8F NAE CAO SING N N 3 D8F CAO CAQ DOUB Y N 4 D8F CAO CAP SING Y N 5 D8F CAQ CAN SING Y N 6 D8F CAP CAM DOUB Y N 7 D8F CAN CAL DOUB Y N 8 D8F CAM CAL SING Y N 9 D8F CAL OAA SING N N 10 D8F OAA CAK SING N N 11 D8F CAK OAB DOUB N N 12 D8F CAK CAI SING N N 13 D8F CAI CAG SING N N 14 D8F CAG CAF SING N N 15 D8F CAF CAH SING N N 16 D8F CAH CAJ SING N N 17 D8F CAF HAF1 SING N N 18 D8F CAF HAF2 SING N N 19 D8F CAG HAG2 SING N N 20 D8F CAG HAG1 SING N N 21 D8F CAH HAH1 SING N N 22 D8F CAH HAH2 SING N N 23 D8F CAI HAI1 SING N N 24 D8F CAI HAI2 SING N N 25 D8F CAJ HAJ2 SING N N 26 D8F CAJ HAJ3 SING N N 27 D8F CAJ HAJ1 SING N N 28 D8F CAM HAM1 SING N N 29 D8F CAN HAN1 SING N N 30 D8F CAP HAP1 SING N N 31 D8F CAQ HAQ1 SING N N 32 # # 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 D8F InChI InChI 1.03 "InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3" D8F InChIKey InChI 1.03 OLRXUEYZKCCEKK-UHFFFAOYSA-N D8F SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O" D8F SMILES CACTVS 3.385 "CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O" D8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]" D8F SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]" # _pdbx_chem_comp_identifier.comp_id D8F _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 "(4-nitrophenyl) hexanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8F "Create component" 2019-07-17 PDBJ D8F "Initial release" 2020-07-08 RCSB ##