data_C7K # _chem_comp.id C7K _chem_comp.name "12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-16 _chem_comp.pdbx_modified_date 2017-12-08 _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 378.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7K _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 6EZQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C7K C1 C1 C 0 1 Y N N -25.789 13.658 29.806 -5.664 -1.137 0.001 C1 C7K 1 C7K C2 C2 C 0 1 Y N N -26.331 14.280 31.036 -7.019 -0.531 0.001 C2 C7K 2 C7K C3 C3 C 0 1 Y N N -24.516 14.053 29.324 -4.510 -0.246 0.000 C3 C7K 3 C7K N6 N1 N 0 1 Y N N -27.534 13.706 31.303 -7.803 -1.582 0.001 N6 C7K 4 C7K C7 C4 C 0 1 Y N N -23.804 15.032 30.019 -4.725 1.103 -0.000 C7 C7K 5 C7K C10 C5 C 0 1 Y N N -24.304 15.660 31.146 -6.014 1.641 0.001 C10 C7K 6 C7K C12 C6 C 0 1 N N N -24.444 12.424 27.336 -2.068 0.151 -0.000 C12 C7K 7 C7K C15 C7 C 0 1 N N N -23.436 11.280 27.304 -0.773 -0.663 0.000 C15 C7K 8 C7K C16 C8 C 0 1 N N N -23.787 10.164 26.325 0.427 0.287 -0.000 C16 C7K 9 C7K C19 C9 C 0 1 N N N -22.701 9.189 22.680 4.217 -0.392 0.000 C19 C7K 10 C7K C20 C10 C 0 1 N N N -22.892 10.382 21.732 5.416 0.558 -0.000 C20 C7K 11 C7K C21 C11 C 0 1 N N N -24.261 10.507 21.062 6.712 -0.256 0.000 C21 C7K 12 C7K C22 C12 C 0 1 N N N -24.580 11.887 20.493 7.911 0.694 -0.000 C22 C7K 13 C7K C24 C13 C 0 1 N N N -26.184 12.973 22.137 10.406 0.830 -0.000 C24 C7K 14 C7K N4 N2 N 0 1 Y N N -26.737 12.742 29.460 -5.917 -2.419 -0.004 N4 C7K 15 C7K C5 C14 C 0 1 Y N N -25.549 15.323 31.648 -7.130 0.871 0.000 C5 C7K 16 C7K N8 N3 N 0 1 N N N -23.960 13.522 28.158 -3.217 -0.758 0.001 N8 C7K 17 C7K O9 O1 O 0 1 Y N N -27.757 12.790 30.346 -7.120 -2.586 0.001 O9 C7K 18 C7K N11 N4 N 1 1 N N N -25.959 15.967 32.892 -8.467 1.507 -0.000 N11 C7K 19 C7K O13 O2 O -1 1 N N N -27.112 15.817 33.273 -8.564 2.721 -0.001 O13 C7K 20 C7K O14 O3 O 0 1 N N N -25.125 16.611 33.512 -9.470 0.817 0.000 O14 C7K 21 C7K C17 C15 C 0 1 N N N -23.035 10.228 25.000 1.722 -0.527 0.000 C17 C7K 22 C7K C18 C16 C 0 1 N N N -23.502 9.210 23.970 2.921 0.423 -0.000 C18 C7K 23 C7K C23 C17 C 0 1 N N N -24.796 12.997 21.520 9.206 -0.120 0.000 C23 C7K 24 C7K C25 C18 C 0 1 N N N -26.221 12.871 23.635 11.682 0.028 0.000 C25 C7K 25 C7K O26 O4 O 0 1 N N N -26.818 13.885 24.197 11.636 -1.180 0.001 O26 C7K 26 C7K O27 O5 O 0 1 N N N -25.776 11.922 24.259 12.868 0.655 -0.000 O27 C7K 27 C7K H1 H1 H 0 1 N N N -22.823 15.311 29.663 -3.876 1.771 -0.001 H1 C7K 28 C7K H2 H2 H 0 1 N N N -23.717 16.421 31.639 -6.126 2.715 0.001 H2 C7K 29 C7K H3 H3 H 0 1 N N N -24.608 12.787 26.311 -2.102 0.780 0.890 H3 C7K 30 C7K H4 H4 H 0 1 N N N -25.394 12.055 27.751 -2.102 0.779 -0.890 H4 C7K 31 C7K H5 H5 H 0 1 N N N -23.374 10.847 28.313 -0.739 -1.291 0.891 H5 C7K 32 C7K H6 H6 H 0 1 N N N -22.456 11.692 27.021 -0.739 -1.292 -0.889 H6 C7K 33 C7K H7 H7 H 0 1 N N N -24.865 10.220 26.112 0.393 0.915 -0.891 H7 C7K 34 C7K H8 H8 H 0 1 N N N -23.557 9.201 26.805 0.393 0.916 0.890 H8 C7K 35 C7K H9 H9 H 0 1 N N N -22.979 8.278 22.130 4.251 -1.020 -0.889 H9 C7K 36 C7K H10 H10 H 0 1 N N N -21.635 9.144 22.950 4.251 -1.020 0.891 H10 C7K 37 C7K H11 H11 H 0 1 N N N -22.136 10.301 20.937 5.382 1.186 -0.891 H11 C7K 38 C7K H12 H12 H 0 1 N N N -25.030 10.260 21.809 6.746 -0.884 0.891 H12 C7K 39 C7K H13 H13 H 0 1 N N N -23.744 12.186 19.844 7.877 1.322 -0.891 H13 C7K 40 C7K H14 H14 H 0 1 N N N -25.497 11.800 19.892 7.877 1.323 0.889 H14 C7K 41 C7K H15 H15 H 0 1 N N N -26.700 13.900 21.847 10.372 1.457 -0.891 H15 C7K 42 C7K H16 H16 H 0 1 N N N -26.724 12.108 21.724 10.372 1.459 0.889 H16 C7K 43 C7K H17 H17 H 0 1 N N N -23.037 13.246 28.425 -3.075 -1.718 0.001 H17 C7K 44 C7K H18 H18 H 0 1 N N N -21.968 10.052 25.200 1.756 -1.155 0.891 H18 C7K 45 C7K H19 H19 H 0 1 N N N -23.168 11.234 24.576 1.756 -1.156 -0.889 H19 C7K 46 C7K H20 H20 H 0 1 N N N -24.549 9.435 23.718 2.887 1.051 0.889 H20 C7K 47 C7K H21 H21 H 0 1 N N N -23.441 8.211 24.426 2.887 1.050 -0.891 H21 C7K 48 C7K H22 H22 H 0 1 N N N -24.053 12.881 22.323 9.241 -0.748 0.891 H22 C7K 49 C7K H23 H23 H 0 1 N N N -24.650 13.967 21.023 9.241 -0.749 -0.890 H23 C7K 50 C7K H24 H24 H 0 1 N N N -25.936 12.049 25.187 13.659 0.098 -0.000 H24 C7K 51 C7K H25 H25 H 0 1 N N N -22.718 11.301 22.311 5.382 1.187 0.889 H25 C7K 52 C7K H26 H26 H 0 1 N N N -24.304 9.780 20.238 6.746 -0.885 -0.889 H26 C7K 53 # 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 C7K C22 C21 SING N N 1 C7K C22 C23 SING N N 2 C7K C21 C20 SING N N 3 C7K C23 C24 SING N N 4 C7K C20 C19 SING N N 5 C7K C24 C25 SING N N 6 C7K C19 C18 SING N N 7 C7K C25 O26 DOUB N N 8 C7K C25 O27 SING N N 9 C7K C18 C17 SING N N 10 C7K C17 C16 SING N N 11 C7K C16 C15 SING N N 12 C7K C15 C12 SING N N 13 C7K C12 N8 SING N N 14 C7K N8 C3 SING N N 15 C7K C3 C1 SING Y N 16 C7K C3 C7 DOUB Y N 17 C7K N4 C1 DOUB Y N 18 C7K N4 O9 SING Y N 19 C7K C1 C2 SING Y N 20 C7K C7 C10 SING Y N 21 C7K O9 N6 SING Y N 22 C7K C2 N6 DOUB Y N 23 C7K C2 C5 SING Y N 24 C7K C10 C5 DOUB Y N 25 C7K C5 N11 SING N N 26 C7K N11 O13 SING N N 27 C7K N11 O14 DOUB N N 28 C7K C7 H1 SING N N 29 C7K C10 H2 SING N N 30 C7K C12 H3 SING N N 31 C7K C12 H4 SING N N 32 C7K C15 H5 SING N N 33 C7K C15 H6 SING N N 34 C7K C16 H7 SING N N 35 C7K C16 H8 SING N N 36 C7K C19 H9 SING N N 37 C7K C19 H10 SING N N 38 C7K C20 H11 SING N N 39 C7K C21 H12 SING N N 40 C7K C22 H13 SING N N 41 C7K C22 H14 SING N N 42 C7K C24 H15 SING N N 43 C7K C24 H16 SING N N 44 C7K N8 H17 SING N N 45 C7K C17 H18 SING N N 46 C7K C17 H19 SING N N 47 C7K C18 H20 SING N N 48 C7K C18 H21 SING N N 49 C7K C23 H22 SING N N 50 C7K C23 H23 SING N N 51 C7K O27 H24 SING N N 52 C7K C20 H25 SING N N 53 C7K C21 H26 SING N N 54 # 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 C7K InChI InChI 1.03 "InChI=1S/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)" C7K InChIKey InChI 1.03 YPOHVKMXKUSZRL-UHFFFAOYSA-N C7K SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O" C7K SMILES CACTVS 3.385 "OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O" C7K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N(=O)=O" C7K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)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 C7K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic 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 C7K "Create component" 2017-11-16 EBI C7K "Initial release" 2017-12-13 RCSB #