data_LNB # _chem_comp.id LNB _chem_comp.name "(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-05 _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 325.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNB _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 3CWD _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 LNB O20 O20 O 0 1 N N N -32.660 18.926 3.946 -9.565 -1.042 -1.204 O20 LNB 1 LNB C1 C1 C 0 1 N N N -33.646 19.402 3.373 -8.459 -1.051 -0.444 C1 LNB 2 LNB O19 O19 O 0 1 N N N -33.704 20.620 3.147 -8.449 -1.657 0.601 O19 LNB 3 LNB C2 C2 C 0 1 N N N -34.780 18.495 2.950 -7.229 -0.305 -0.894 C2 LNB 4 LNB C3 C3 C 0 1 N N N -34.877 18.417 1.437 -6.120 -0.476 0.146 C3 LNB 5 LNB C4 C4 C 0 1 N N N -34.962 17.004 0.889 -4.872 0.281 -0.311 C4 LNB 6 LNB C5 C5 C 0 1 N N N -34.279 16.850 -0.465 -3.762 0.110 0.729 C5 LNB 7 LNB C6 C6 C 0 1 N N N -33.896 18.170 -1.072 -2.514 0.868 0.272 C6 LNB 8 LNB C7 C7 C 0 1 N N N -34.835 18.517 -2.206 -1.405 0.696 1.311 C7 LNB 9 LNB C8 C8 C 0 1 N N N -35.536 19.860 -2.001 -0.156 1.454 0.855 C8 LNB 10 LNB C9 C9 C 0 1 N N N -36.688 20.034 -2.948 0.937 1.285 1.879 C9 LNB 11 LNB C10 C10 C 0 1 N N N -36.399 20.575 -4.117 2.124 0.874 1.508 C10 LNB 12 LNB C11 C11 C 0 1 N N N -34.962 20.968 -4.406 2.440 0.705 0.044 C11 LNB 13 LNB C12 C12 C 0 1 N N N -34.695 21.337 -5.854 3.695 1.469 -0.290 C12 LNB 14 LNB N21 N21 N 1 1 N N N -35.706 21.562 -6.657 3.604 2.860 -0.788 N21 LNB 15 LNB O22 O22 O 0 1 N N N -35.544 21.834 -7.788 2.515 3.387 -0.928 O22 LNB 16 LNB O23 O23 O -1 1 N N N -36.835 21.497 -6.281 4.618 3.478 -1.058 O23 LNB 17 LNB C13 C13 C 0 1 N N N -33.472 21.447 -6.390 4.866 0.903 -0.140 C13 LNB 18 LNB C14 C14 C 0 1 N N N -32.169 21.234 -5.653 4.969 -0.459 0.499 C14 LNB 19 LNB C15 C15 C 0 1 N N N -31.804 22.355 -4.680 5.652 -1.426 -0.470 C15 LNB 20 LNB C16 C16 C 0 1 N N N -31.854 23.735 -5.300 5.756 -2.808 0.178 C16 LNB 21 LNB C17 C17 C 0 1 N N N -32.754 24.700 -4.526 6.439 -3.776 -0.790 C17 LNB 22 LNB C18 C18 C 0 1 N N N -33.381 25.750 -5.408 6.543 -5.158 -0.142 C18 LNB 23 LNB HO20 HO20 H 0 0 N N N -32.043 19.620 4.144 -10.329 -1.535 -0.874 HO20 LNB 24 LNB H2 H2 H 0 1 N N N -34.599 17.486 3.349 -6.894 -0.702 -1.852 H2 LNB 25 LNB H2A H2A H 0 1 N N N -35.723 18.904 3.342 -7.466 0.754 -1.002 H2A LNB 26 LNB H3 H3 H 0 1 N N N -35.786 18.955 1.128 -6.456 -0.079 1.104 H3 LNB 27 LNB H3A H3A H 0 1 N N N -33.953 18.858 1.036 -5.884 -1.535 0.254 H3A LNB 28 LNB H4 H4 H 0 1 N N N -34.472 16.326 1.603 -4.536 -0.115 -1.269 H4 LNB 29 LNB H4A H4A H 0 1 N N N -36.027 16.765 0.752 -5.108 1.340 -0.419 H4A LNB 30 LNB H5 H5 H 0 1 N N N -33.366 16.252 -0.328 -4.098 0.507 1.687 H5 LNB 31 LNB H5A H5A H 0 1 N N N -34.992 16.362 -1.146 -3.526 -0.948 0.836 H5A LNB 32 LNB H6 H6 H 0 1 N N N -33.954 18.953 -0.302 -2.178 0.471 -0.686 H6 LNB 33 LNB H6A H6A H 0 1 N N N -32.870 18.101 -1.464 -2.750 1.926 0.164 H6A LNB 34 LNB H7 H7 H 0 1 N N N -34.251 18.568 -3.137 -1.740 1.093 2.270 H7 LNB 35 LNB H7A H7A H 0 1 N N N -35.611 17.738 -2.248 -1.168 -0.362 1.419 H7A LNB 36 LNB H8 H8 H 0 1 N N N -35.916 19.907 -0.970 0.179 1.057 -0.103 H8 LNB 37 LNB H8A H8A H 0 1 N N N -34.808 20.662 -2.193 -0.393 2.512 0.747 H8A LNB 38 LNB H9 H9 H 0 1 N N N -37.693 19.735 -2.688 0.741 1.503 2.918 H9 LNB 39 LNB H10 H10 H 0 1 N N N -37.172 20.735 -4.855 2.876 0.655 2.252 H10 LNB 40 LNB H11 H11 H 0 1 N N N -34.719 21.842 -3.784 2.589 -0.352 -0.176 H11 LNB 41 LNB H11A H11A H 0 0 N N N -34.341 20.088 -4.182 1.612 1.087 -0.553 H11A LNB 42 LNB H13 H13 H 0 1 N N N -33.412 21.710 -7.436 5.759 1.411 -0.473 H13 LNB 43 LNB H14 H14 H 0 1 N N N -32.256 20.301 -5.076 5.555 -0.387 1.415 H14 LNB 44 LNB H14A H14A H 0 0 N N N -31.375 21.204 -6.414 3.970 -0.826 0.734 H14A LNB 45 LNB H15 H15 H 0 1 N N N -32.519 22.329 -3.844 5.066 -1.498 -1.386 H15 LNB 46 LNB H15A H15A H 0 0 N N N -30.767 22.181 -4.358 6.651 -1.059 -0.705 H15A LNB 47 LNB H16 H16 H 0 1 N N N -30.834 24.147 -5.313 6.342 -2.737 1.094 H16 LNB 48 LNB H16A H16A H 0 0 N N N -32.271 23.630 -6.313 4.757 -3.175 0.414 H16A LNB 49 LNB H17 H17 H 0 1 N N N -33.559 24.119 -4.053 5.853 -3.847 -1.706 H17 LNB 50 LNB H17A H17A H 0 0 N N N -32.127 25.218 -3.786 7.438 -3.409 -1.026 H17A LNB 51 LNB H18 H18 H 0 1 N N N -33.534 26.673 -4.829 7.030 -5.847 -0.832 H18 LNB 52 LNB H18A H18A H 0 0 N N N -32.717 25.958 -6.260 7.129 -5.086 0.774 H18A LNB 53 LNB H18B H18B H 0 0 N N N -34.350 25.386 -5.779 5.544 -5.524 0.094 H18B LNB 54 # 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 LNB C1 O20 SING N N 1 LNB O20 HO20 SING N N 2 LNB C2 C1 SING N N 3 LNB O19 C1 DOUB N N 4 LNB C3 C2 SING N N 5 LNB C2 H2 SING N N 6 LNB C2 H2A SING N N 7 LNB C4 C3 SING N N 8 LNB C3 H3 SING N N 9 LNB C3 H3A SING N N 10 LNB C5 C4 SING N N 11 LNB C4 H4 SING N N 12 LNB C4 H4A SING N N 13 LNB C6 C5 SING N N 14 LNB C5 H5 SING N N 15 LNB C5 H5A SING N N 16 LNB C7 C6 SING N N 17 LNB C6 H6 SING N N 18 LNB C6 H6A SING N N 19 LNB C7 C8 SING N N 20 LNB C7 H7 SING N N 21 LNB C7 H7A SING N N 22 LNB C9 C8 SING N N 23 LNB C8 H8 SING N N 24 LNB C8 H8A SING N N 25 LNB C10 C9 DOUB N N 26 LNB C9 H9 SING N Z 27 LNB C11 C10 SING N N 28 LNB C10 H10 SING N N 29 LNB C12 C11 SING N N 30 LNB C11 H11 SING N N 31 LNB C11 H11A SING N N 32 LNB N21 C12 SING N N 33 LNB C13 C12 DOUB N N 34 LNB O22 N21 DOUB N N 35 LNB N21 O23 SING N E 36 LNB C13 C14 SING N N 37 LNB C13 H13 SING N N 38 LNB C14 C15 SING N N 39 LNB C14 H14 SING N N 40 LNB C14 H14A SING N N 41 LNB C16 C15 SING N N 42 LNB C15 H15 SING N N 43 LNB C15 H15A SING N N 44 LNB C16 C17 SING N N 45 LNB C16 H16 SING N N 46 LNB C16 H16A SING N N 47 LNB C18 C17 SING N N 48 LNB C17 H17 SING N N 49 LNB C17 H17A SING N N 50 LNB C18 H18 SING N N 51 LNB C18 H18A SING N N 52 LNB C18 H18B SING N N 53 # 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 LNB SMILES ACDLabs 10.04 "O=C(O)CCCCCCC/C=C\CC(=C/CCCCC)\[N+]([O-])=O" LNB SMILES_CANONICAL CACTVS 3.341 "CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O" LNB SMILES CACTVS 3.341 "CCCCCC=C(CC=CCCCCCCCC(O)=O)[N+]([O-])=O" LNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C(/C\C=C/CCCCCCCC(=O)O)\[N+](=O)[O-]" LNB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC=C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]" LNB InChI InChI 1.03 "InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+" LNB InChIKey InChI 1.03 ZYFTUIURWQWFKQ-QIAGQCQHSA-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 LNB "SYSTEMATIC NAME" ACDLabs 10.04 "(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid" LNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LNB "Create component" 2008-05-05 RCSB LNB "Modify descriptor" 2011-06-04 RCSB #