data_PNR # _chem_comp.id PNR _chem_comp.name "4-nitrophenyl hexadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H35 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "paranitrophenyl palmitate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 377.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PNR _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 4Q8S _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 PNR O2 O2 O 0 1 N N N -20.087 -16.285 -17.103 10.290 2.170 0.703 O2 PNR 1 PNR N1 N1 N 1 1 N N N -21.133 -16.802 -17.460 10.003 1.353 -0.153 N1 PNR 2 PNR O1 O1 O -1 1 N N N -22.098 -16.145 -17.842 10.755 1.165 -1.092 O1 PNR 3 PNR C22 C22 C 0 1 Y N N -21.235 -18.193 -17.444 8.743 0.583 -0.049 C22 PNR 4 PNR C21 C21 C 0 1 Y N N -20.201 -19.044 -17.816 8.421 -0.348 -1.018 C21 PNR 5 PNR C20 C20 C 0 1 Y N N -20.380 -20.423 -17.780 7.245 -1.068 -0.924 C20 PNR 6 PNR C23 C23 C 0 1 Y N N -22.432 -18.689 -17.029 7.892 0.794 1.021 C23 PNR 7 PNR C24 C24 C 0 1 Y N N -22.626 -20.012 -17.020 6.716 0.076 1.121 C24 PNR 8 PNR C19 C19 C 0 1 Y N N -21.617 -20.906 -17.373 6.388 -0.855 0.146 C19 PNR 9 PNR O18 O18 O 0 1 N N N -21.878 -22.236 -17.275 5.230 -1.561 0.241 O18 PNR 10 PNR C16 C16 C 0 1 N N N -22.556 -22.683 -16.076 4.085 -0.882 0.065 C16 PNR 11 PNR O17 O17 O 0 1 N N N -21.925 -22.550 -15.056 4.117 0.279 -0.269 O17 PNR 12 PNR C15 C15 C 0 1 N N N -23.990 -23.143 -16.083 2.761 -1.567 0.284 C15 PNR 13 PNR C14 C14 C 0 1 N N N -24.920 -22.182 -16.797 1.625 -0.578 0.019 C14 PNR 14 PNR C13 C13 C 0 1 N N N -26.367 -22.626 -16.679 0.280 -1.274 0.241 C13 PNR 15 PNR C12 C12 C 0 1 N N N -27.335 -21.688 -17.380 -0.856 -0.284 -0.024 C12 PNR 16 PNR C11 C11 C 0 1 N N N -28.785 -21.985 -17.007 -2.200 -0.980 0.198 C11 PNR 17 PNR C10 C10 C 0 1 N N N -29.070 -22.289 -15.537 -3.337 0.009 -0.067 C10 PNR 18 PNR C9 C9 C 0 1 N N N -30.080 -23.421 -15.393 -4.681 -0.687 0.155 C9 PNR 19 PNR C8 C8 C 0 1 N N N -30.381 -23.847 -13.953 -5.818 0.303 -0.111 C8 PNR 20 PNR C7 C7 C 0 1 N N N -31.586 -24.777 -13.864 -7.162 -0.393 0.112 C7 PNR 21 PNR C6 C6 C 0 1 N N N -31.179 -26.206 -13.551 -8.298 0.596 -0.154 C6 PNR 22 PNR C5 C5 C 0 1 N N N -31.200 -27.195 -14.724 -9.643 -0.100 0.068 C5 PNR 23 PNR C4 C4 C 0 1 N N N -29.827 -27.861 -14.950 -10.779 0.890 -0.197 C4 PNR 24 PNR C3 C3 C 0 1 N N N -29.934 -29.234 -15.573 -12.124 0.194 0.025 C3 PNR 25 PNR C2 C2 C 0 1 N N N -28.963 -29.540 -16.690 -13.260 1.184 -0.240 C2 PNR 26 PNR C1 C1 C 0 1 N N N -27.534 -29.199 -16.382 -14.604 0.488 -0.018 C1 PNR 27 PNR H1 H1 H 0 1 N N N -19.254 -18.633 -18.134 9.089 -0.514 -1.851 H1 PNR 28 PNR H2 H2 H 0 1 N N N -19.583 -21.096 -18.059 6.994 -1.795 -1.681 H2 PNR 29 PNR H3 H3 H 0 1 N N N -23.218 -18.021 -16.710 8.148 1.519 1.779 H3 PNR 30 PNR H4 H4 H 0 1 N N N -23.592 -20.399 -16.731 6.052 0.240 1.957 H4 PNR 31 PNR H5 H5 H 0 1 N N N -24.329 -23.249 -15.042 2.673 -2.413 -0.398 H5 PNR 32 PNR H6 H6 H 0 1 N N N -24.042 -24.119 -16.587 2.701 -1.922 1.313 H6 PNR 33 PNR H7 H7 H 0 1 N N N -24.644 -22.139 -17.861 1.713 0.268 0.701 H7 PNR 34 PNR H8 H8 H 0 1 N N N -24.814 -21.182 -16.350 1.685 -0.223 -1.010 H8 PNR 35 PNR H9 H9 H 0 1 N N N -26.634 -22.672 -15.613 0.192 -2.120 -0.441 H9 PNR 36 PNR H10 H10 H 0 1 N N N -26.464 -23.627 -17.125 0.221 -1.628 1.270 H10 PNR 37 PNR H11 H11 H 0 1 N N N -27.217 -21.803 -18.468 -0.768 0.562 0.657 H11 PNR 38 PNR H12 H12 H 0 1 N N N -27.099 -20.653 -17.093 -0.796 0.071 -1.053 H12 PNR 39 PNR H13 H13 H 0 1 N N N -29.387 -21.108 -17.288 -2.289 -1.826 -0.484 H13 PNR 40 PNR H14 H14 H 0 1 N N N -29.108 -22.856 -17.596 -2.260 -1.335 1.227 H14 PNR 41 PNR H15 H15 H 0 1 N N N -28.132 -22.581 -15.043 -3.249 0.855 0.614 H15 PNR 42 PNR H16 H16 H 0 1 N N N -29.473 -21.386 -15.056 -3.277 0.364 -1.096 H16 PNR 43 PNR H17 H17 H 0 1 N N N -31.023 -23.096 -15.856 -4.769 -1.533 -0.527 H17 PNR 44 PNR H18 H18 H 0 1 N N N -29.689 -24.296 -15.932 -4.741 -1.041 1.184 H18 PNR 45 PNR H19 H19 H 0 1 N N N -29.501 -24.368 -13.547 -5.729 1.149 0.571 H19 PNR 46 PNR H20 H20 H 0 1 N N N -30.583 -22.947 -13.353 -5.758 0.658 -1.139 H20 PNR 47 PNR H21 H21 H 0 1 N N N -32.255 -24.416 -13.069 -7.250 -1.239 -0.570 H21 PNR 48 PNR H22 H22 H 0 1 N N N -32.118 -24.762 -14.827 -7.222 -0.748 1.140 H22 PNR 49 PNR H23 H23 H 0 1 N N N -31.864 -26.588 -12.780 -8.210 1.442 0.528 H23 PNR 50 PNR H24 H24 H 0 1 N N N -30.154 -26.182 -13.152 -8.239 0.951 -1.183 H24 PNR 51 PNR H25 H25 H 0 1 N N N -31.486 -26.654 -15.638 -9.731 -0.945 -0.613 H25 PNR 52 PNR H26 H26 H 0 1 N N N -31.943 -27.978 -14.514 -9.703 -0.454 1.097 H26 PNR 53 PNR H27 H27 H 0 1 N N N -29.319 -27.955 -13.979 -10.691 1.736 0.485 H27 PNR 54 PNR H28 H28 H 0 1 N N N -29.231 -27.219 -15.615 -10.719 1.245 -1.225 H28 PNR 55 PNR H29 H29 H 0 1 N N N -30.952 -29.341 -15.975 -12.212 -0.652 -0.656 H29 PNR 56 PNR H30 H30 H 0 1 N N N -29.774 -29.976 -14.777 -12.183 -0.161 1.054 H30 PNR 57 PNR H31 H31 H 0 1 N N N -29.269 -28.968 -17.578 -13.172 2.029 0.442 H31 PNR 58 PNR H32 H32 H 0 1 N N N -29.020 -30.616 -16.910 -13.200 1.538 -1.269 H32 PNR 59 PNR H33 H33 H 0 1 N N N -26.902 -29.453 -17.245 -15.414 1.192 -0.206 H33 PNR 60 PNR H34 H34 H 0 1 N N N -27.451 -28.123 -16.171 -14.693 -0.358 -0.699 H34 PNR 61 PNR H35 H35 H 0 1 N N N -27.202 -29.771 -15.503 -14.664 0.133 1.011 H35 PNR 62 # # 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 PNR O1 N1 SING N N 1 PNR C21 C20 DOUB Y N 2 PNR C21 C22 SING Y N 3 PNR C20 C19 SING Y N 4 PNR N1 C22 SING N N 5 PNR N1 O2 DOUB N N 6 PNR C22 C23 DOUB Y N 7 PNR C12 C11 SING N N 8 PNR C12 C13 SING N N 9 PNR C19 O18 SING N N 10 PNR C19 C24 DOUB Y N 11 PNR O18 C16 SING N N 12 PNR C23 C24 SING Y N 13 PNR C11 C10 SING N N 14 PNR C14 C13 SING N N 15 PNR C14 C15 SING N N 16 PNR C2 C1 SING N N 17 PNR C2 C3 SING N N 18 PNR C15 C16 SING N N 19 PNR C16 O17 DOUB N N 20 PNR C3 C4 SING N N 21 PNR C10 C9 SING N N 22 PNR C9 C8 SING N N 23 PNR C4 C5 SING N N 24 PNR C5 C6 SING N N 25 PNR C8 C7 SING N N 26 PNR C7 C6 SING N N 27 PNR C21 H1 SING N N 28 PNR C20 H2 SING N N 29 PNR C23 H3 SING N N 30 PNR C24 H4 SING N N 31 PNR C15 H5 SING N N 32 PNR C15 H6 SING N N 33 PNR C14 H7 SING N N 34 PNR C14 H8 SING N N 35 PNR C13 H9 SING N N 36 PNR C13 H10 SING N N 37 PNR C12 H11 SING N N 38 PNR C12 H12 SING N N 39 PNR C11 H13 SING N N 40 PNR C11 H14 SING N N 41 PNR C10 H15 SING N N 42 PNR C10 H16 SING N N 43 PNR C9 H17 SING N N 44 PNR C9 H18 SING N N 45 PNR C8 H19 SING N N 46 PNR C8 H20 SING N N 47 PNR C7 H21 SING N N 48 PNR C7 H22 SING N N 49 PNR C6 H23 SING N N 50 PNR C6 H24 SING N N 51 PNR C5 H25 SING N N 52 PNR C5 H26 SING N N 53 PNR C4 H27 SING N N 54 PNR C4 H28 SING N N 55 PNR C3 H29 SING N N 56 PNR C3 H30 SING N N 57 PNR C2 H31 SING N N 58 PNR C2 H32 SING N N 59 PNR C1 H33 SING N N 60 PNR C1 H34 SING N N 61 PNR C1 H35 SING N N 62 # # 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 PNR SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)[N+]([O-])=O)CCCCCCCCCCCCCCC" PNR InChI InChI 1.03 "InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3" PNR InChIKey InChI 1.03 LVZSQWIWCANHPF-UHFFFAOYSA-N PNR SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O" PNR SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O" PNR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]" PNR SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]" # # 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 PNR "SYSTEMATIC NAME" ACDLabs 12.01 "4-nitrophenyl hexadecanoate" PNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4-nitrophenyl) hexadecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PNR "Create component" 2014-05-08 PDBJ PNR "Initial release" 2014-05-21 RCSB PNR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PNR _pdbx_chem_comp_synonyms.name "paranitrophenyl palmitate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##