data_1TN # _chem_comp.id 1TN _chem_comp.name "5-hexyl-2-(2-nitrophenoxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-10 _chem_comp.pdbx_modified_date 2014-09-05 _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 315.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4OXY _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 1TN C10 C1 C 0 1 N N N -7.876 27.464 35.647 -6.660 0.601 -0.068 C10 1TN 1 1TN C15 C2 C 0 1 Y N N -11.693 34.100 33.100 3.027 -0.241 -0.176 C15 1TN 2 1TN C17 C3 C 0 1 Y N N -12.793 35.784 34.467 5.367 -0.727 0.008 C17 1TN 3 1TN C20 C4 C 0 1 Y N N -11.754 33.198 34.170 2.743 -1.598 -0.122 C20 1TN 4 1TN C01 C5 C 0 1 Y N N -8.219 31.326 32.093 -1.242 -0.564 -1.343 C01 1TN 5 1TN C02 C6 C 0 1 Y N N -8.942 32.528 32.105 0.058 -0.095 -1.402 C02 1TN 6 1TN C03 C7 C 0 1 Y N N -10.332 32.534 31.878 0.740 0.201 -0.233 C03 1TN 7 1TN C04 C8 C 0 1 Y N N -10.993 31.335 31.626 0.114 0.026 0.998 C04 1TN 8 1TN C05 C9 C 0 1 Y N N -10.270 30.141 31.605 -1.188 -0.445 1.049 C05 1TN 9 1TN C06 C10 C 0 1 Y N N -8.890 30.133 31.830 -1.865 -0.734 -0.121 C06 1TN 10 1TN C07 C11 C 0 1 N N N -8.158 28.800 31.902 -3.281 -1.245 -0.064 C07 1TN 11 1TN C08 C12 C 0 1 N N N -7.644 28.509 33.309 -4.252 -0.063 -0.095 C08 1TN 12 1TN C09 C13 C 0 1 N N N -8.224 27.392 34.161 -5.690 -0.582 -0.036 C09 1TN 13 1TN C11 C14 C 0 1 N N N -7.900 26.169 36.450 -8.098 0.082 -0.009 C11 1TN 14 1TN O13 O1 O 0 1 N N N -12.387 31.330 31.431 0.780 0.315 2.148 O13 1TN 15 1TN O14 O2 O 0 1 N N N -11.068 33.733 31.899 2.018 0.662 -0.288 O14 1TN 16 1TN C16 C15 C 0 1 Y N N -12.216 35.391 33.254 4.344 0.193 -0.111 C16 1TN 17 1TN C18 C16 C 0 1 Y N N -12.849 34.884 35.533 5.082 -2.078 0.062 C18 1TN 18 1TN C19 C17 C 0 1 Y N N -12.333 33.591 35.378 3.770 -2.513 -0.002 C19 1TN 19 1TN N21 N1 N 1 1 N N N -12.190 36.310 32.133 4.651 1.640 -0.170 N21 1TN 20 1TN O22 O3 O -1 1 N N N -11.926 37.433 32.309 5.806 2.020 -0.112 O22 1TN 21 1TN O23 O4 O 0 1 N N N -12.419 35.926 31.048 3.747 2.451 -0.275 O23 1TN 22 1TN H1 H1 H 0 1 N N N -6.860 27.879 35.726 -6.472 1.248 0.789 H1 1TN 23 1TN H2 H2 H 0 1 N N N -8.592 28.154 36.118 -6.515 1.166 -0.988 H2 1TN 24 1TN H3 H3 H 0 1 N N N -13.194 36.781 34.578 6.392 -0.389 0.059 H3 1TN 25 1TN H4 H4 H 0 1 N N N -11.354 32.201 34.061 1.719 -1.938 -0.172 H4 1TN 26 1TN H5 H5 H 0 1 N N N -7.156 31.325 32.285 -1.773 -0.795 -2.255 H5 1TN 27 1TN H6 H6 H 0 1 N N N -8.427 33.459 32.290 0.541 0.040 -2.358 H6 1TN 28 1TN H7 H7 H 0 1 N N N -10.784 29.211 31.412 -1.675 -0.582 2.003 H7 1TN 29 1TN H8 H8 H 0 1 N N N -8.849 27.998 31.603 -3.469 -1.892 -0.921 H8 1TN 30 1TN H9 H9 H 0 1 N N N -7.304 28.825 31.209 -3.426 -1.810 0.857 H9 1TN 31 1TN H10 H10 H 0 1 N N N -6.570 28.293 33.207 -4.064 0.584 0.762 H10 1TN 32 1TN H11 H11 H 0 1 N N N -9.319 27.424 34.065 -5.835 -1.147 0.884 H11 1TN 33 1TN H12 H12 H 0 1 N N N -7.104 26.112 37.207 -8.286 -0.565 -0.866 H12 1TN 34 1TN H13 H13 H 0 1 N N N -8.872 25.970 36.925 -8.244 -0.483 0.911 H13 1TN 35 1TN H15 H15 H 0 1 N N N -12.717 32.220 31.476 0.672 1.228 2.447 H15 1TN 36 1TN H16 H16 H 0 1 N N N -13.288 35.183 36.473 5.883 -2.796 0.155 H16 1TN 37 1TN H17 H17 H 0 1 N N N -12.384 32.892 36.200 3.550 -3.569 0.041 H17 1TN 38 1TN C12 C18 C 0 1 N N N ? ? ? -9.069 1.264 -0.040 C12 1TN 39 1TN H18 H18 H 0 1 N N N -7.778 29.437 33.884 -4.106 0.502 -1.015 H18 1TN 40 1TN H19 H19 H 0 1 N N N -7.850 26.435 33.769 -5.878 -1.229 -0.893 H19 1TN 41 1TN H14 H14 H 0 1 N N N ? ? ? -8.881 1.911 0.817 H14 1TN 42 1TN H20 H20 H 0 1 N N N ? ? ? -8.924 1.829 -0.961 H20 1TN 43 1TN H21 H21 H 0 1 N N N ? ? ? -10.094 0.894 0.001 H21 1TN 44 # 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 1TN O23 N21 DOUB N N 1 1TN O13 C04 SING N N 2 1TN C05 C04 DOUB Y N 3 1TN C05 C06 SING Y N 4 1TN C04 C03 SING Y N 5 1TN C06 C07 SING N N 6 1TN C06 C01 DOUB Y N 7 1TN C03 O14 SING N N 8 1TN C03 C02 DOUB Y N 9 1TN O14 C15 SING N N 10 1TN C07 C08 SING N N 11 1TN C01 C02 SING Y N 12 1TN N21 O22 SING N N 13 1TN N21 C16 SING N N 14 1TN C15 C16 DOUB Y N 15 1TN C15 C20 SING Y N 16 1TN C16 C17 SING Y N 17 1TN C08 C09 SING N N 18 1TN C09 C10 SING N N 19 1TN C20 C19 DOUB Y N 20 1TN C17 C18 DOUB Y N 21 1TN C19 C18 SING Y N 22 1TN C10 C11 SING N N 23 1TN C10 H1 SING N N 24 1TN C10 H2 SING N N 25 1TN C17 H3 SING N N 26 1TN C20 H4 SING N N 27 1TN C01 H5 SING N N 28 1TN C02 H6 SING N N 29 1TN C05 H7 SING N N 30 1TN C07 H8 SING N N 31 1TN C07 H9 SING N N 32 1TN C08 H10 SING N N 33 1TN C09 H11 SING N N 34 1TN C11 H12 SING N N 35 1TN C11 H13 SING N N 36 1TN O13 H15 SING N N 37 1TN C18 H16 SING N N 38 1TN C19 H17 SING N N 39 1TN C11 C12 SING N N 40 1TN C08 H18 SING N N 41 1TN C09 H19 SING N N 42 1TN C12 H14 SING N N 43 1TN C12 H20 SING N N 44 1TN C12 H21 SING N N 45 # 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 1TN SMILES ACDLabs 12.01 "[O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2" 1TN InChI InChI 1.03 "InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3" 1TN InChIKey InChI 1.03 ASCHWJRXPZBPHV-UHFFFAOYSA-N 1TN SMILES_CANONICAL CACTVS 3.385 "CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1" 1TN SMILES CACTVS 3.385 "CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1" 1TN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2[N+](=O)[O-]" 1TN SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2[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 1TN "SYSTEMATIC NAME" ACDLabs 12.01 "5-hexyl-2-(2-nitrophenoxy)phenol" 1TN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-hexyl-2-(2-nitrophenoxy)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1TN "Create component" 2014-02-10 RCSB 1TN "Initial release" 2014-04-30 RCSB 1TN "Modify descriptor" 2014-09-05 RCSB #