data_JA1 # _chem_comp.id JA1 _chem_comp.name "5-HEXYL-2-(4-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 2014-10-27 _chem_comp.pdbx_modified_date 2015-02-27 _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 JA1 _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 4D41 _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 JA1 C C C 0 1 Y N N -18.822 -0.469 26.662 -0.650 -2.414 -0.281 C JA1 1 JA1 N N N 1 1 N N N -16.417 5.911 28.606 5.809 1.828 0.109 N JA1 2 JA1 O O O 0 1 N N N -19.508 -0.419 27.829 -0.453 -3.621 -0.874 O JA1 3 JA1 C1 C1 C 0 1 Y N N -18.748 0.666 25.844 0.412 -1.526 -0.136 C1 JA1 4 JA1 O1 O1 O 0 1 N N N -19.404 1.813 26.303 1.649 -1.864 -0.588 O1 JA1 5 JA1 C2 C2 C 0 1 Y N N -18.686 2.795 26.978 2.657 -0.969 -0.419 C2 JA1 6 JA1 O2 O2 O 0 1 N N N -16.988 6.960 28.831 6.485 1.799 1.121 O2 JA1 7 JA1 C3 C3 C 0 1 Y N N -19.313 3.974 27.347 3.429 -1.001 0.734 C3 JA1 8 JA1 O3 O3 O -1 1 N N N -15.273 5.677 28.972 6.036 2.660 -0.752 O3 JA1 9 JA1 C4 C4 C 0 1 Y N N -18.565 5.008 27.871 4.454 -0.090 0.903 C4 JA1 10 JA1 C5 C5 C 0 1 Y N N -17.208 4.820 28.044 4.710 0.853 -0.075 C5 JA1 11 JA1 C6 C6 C 0 1 Y N N -16.576 3.636 27.725 3.942 0.888 -1.224 C6 JA1 12 JA1 C7 C7 C 0 1 Y N N -17.328 2.613 27.187 2.920 -0.025 -1.401 C7 JA1 13 JA1 C8 C8 C 0 1 Y N N -18.194 0.569 24.577 0.206 -0.296 0.469 C8 JA1 14 JA1 C9 C9 C 0 1 Y N N -17.693 -0.645 24.147 -1.052 0.046 0.927 C9 JA1 15 JA1 C10 C10 C 0 1 Y N N -17.752 -1.778 24.946 -2.107 -0.836 0.784 C10 JA1 16 JA1 C11 C11 C 0 1 N N N -17.204 -3.094 24.465 -3.477 -0.457 1.285 C11 JA1 17 JA1 C12 C12 C 0 1 N N N -15.776 -3.201 24.955 -4.250 0.251 0.171 C12 JA1 18 JA1 C13 C13 C 0 1 N N N -15.057 -4.242 24.145 -5.641 0.636 0.680 C13 JA1 19 JA1 C14 C14 C 0 1 N N N -13.562 -4.325 24.383 -6.414 1.343 -0.434 C14 JA1 20 JA1 C15 C15 C 0 1 N N N -13.153 -4.466 25.821 -7.805 1.728 0.075 C15 JA1 21 JA1 C16 C16 C 0 1 N N N -11.662 -4.432 25.906 -8.578 2.436 -1.039 C16 JA1 22 JA1 C17 C17 C 0 1 Y N N -18.309 -1.672 26.213 -1.910 -2.062 0.176 C17 JA1 23 JA1 HO HO H 0 1 N N N -19.461 -1.264 28.261 -0.206 -4.326 -0.259 HO JA1 24 JA1 H3 H3 H 0 1 N N N -20.381 4.083 27.225 3.229 -1.737 1.498 H3 JA1 25 JA1 H4 H4 H 0 1 N N N -19.031 5.944 28.140 5.055 -0.114 1.800 H4 JA1 26 JA1 H6 H6 H 0 1 N N N -15.516 3.513 27.893 4.144 1.626 -1.986 H6 JA1 27 JA1 H7 H7 H 0 1 N N N -16.861 1.674 26.930 2.324 -0.001 -2.301 H7 JA1 28 JA1 H8 H8 H 0 1 N N N -18.154 1.434 23.932 1.029 0.394 0.582 H8 JA1 29 JA1 H9 H9 H 0 1 N N N -17.245 -0.714 23.167 -1.211 1.005 1.398 H9 JA1 30 JA1 H11 H11 H 0 1 N N N -17.803 -3.921 24.872 -4.015 -1.356 1.586 H11 JA1 31 JA1 H11A H11A H 0 0 N N N -17.227 -3.131 23.366 -3.378 0.212 2.141 H11A JA1 32 JA1 H12 H12 H 0 1 N N N -15.272 -2.230 24.838 -3.712 1.150 -0.130 H12 JA1 33 JA1 H12A H12A H 0 0 N N N -15.771 -3.491 26.016 -4.348 -0.417 -0.684 H12A JA1 34 JA1 H13 H13 H 0 1 N N N -15.495 -5.222 24.385 -6.179 -0.263 0.981 H13 JA1 35 JA1 H13A H13A H 0 0 N N N -15.220 -4.018 23.081 -5.543 1.304 1.535 H13A JA1 36 JA1 H14 H14 H 0 1 N N N -13.177 -5.196 23.832 -5.876 2.242 -0.735 H14 JA1 37 JA1 H14A H14A H 0 0 N N N -13.102 -3.408 23.986 -6.513 0.675 -1.289 H14A JA1 38 JA1 H15 H15 H 0 1 N N N -13.575 -3.637 26.408 -8.343 0.829 0.376 H15 JA1 39 JA1 H15A H15A H 0 0 N N N -13.524 -5.422 26.218 -7.707 2.396 0.930 H15A JA1 40 JA1 H16 H16 H 0 1 N N N -11.352 -4.535 26.956 -8.040 3.335 -1.341 H16 JA1 41 JA1 H16A H16A H 0 0 N N N -11.242 -5.261 25.317 -8.677 1.767 -1.895 H16A JA1 42 JA1 H16B H16B H 0 0 N N N -11.294 -3.475 25.507 -9.569 2.710 -0.677 H16B JA1 43 JA1 H17 H17 H 0 1 N N N -18.342 -2.539 26.856 -2.736 -2.749 0.066 H17 JA1 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 JA1 C1 C DOUB Y N 1 JA1 C17 C SING Y N 2 JA1 C O SING N N 3 JA1 C5 N SING N N 4 JA1 N O2 DOUB N N 5 JA1 N O3 SING N N 6 JA1 O HO SING N N 7 JA1 C8 C1 SING Y N 8 JA1 C1 O1 SING N N 9 JA1 O1 C2 SING N N 10 JA1 C2 C7 DOUB Y N 11 JA1 C2 C3 SING Y N 12 JA1 C3 C4 DOUB Y N 13 JA1 C3 H3 SING N N 14 JA1 C4 C5 SING Y N 15 JA1 C4 H4 SING N N 16 JA1 C6 C5 DOUB Y N 17 JA1 C7 C6 SING Y N 18 JA1 C6 H6 SING N N 19 JA1 C7 H7 SING N N 20 JA1 C9 C8 DOUB Y N 21 JA1 C8 H8 SING N N 22 JA1 C9 C10 SING Y N 23 JA1 C9 H9 SING N N 24 JA1 C11 C10 SING N N 25 JA1 C10 C17 DOUB Y N 26 JA1 C11 C12 SING N N 27 JA1 C11 H11 SING N N 28 JA1 C11 H11A SING N N 29 JA1 C13 C12 SING N N 30 JA1 C12 H12 SING N N 31 JA1 C12 H12A SING N N 32 JA1 C13 C14 SING N N 33 JA1 C13 H13 SING N N 34 JA1 C13 H13A SING N N 35 JA1 C14 C15 SING N N 36 JA1 C14 H14 SING N N 37 JA1 C14 H14A SING N N 38 JA1 C15 C16 SING N N 39 JA1 C15 H15 SING N N 40 JA1 C15 H15A SING N N 41 JA1 C16 H16 SING N N 42 JA1 C16 H16A SING N N 43 JA1 C16 H16B SING N N 44 JA1 C17 H17 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 JA1 SMILES ACDLabs 12.01 "[O-][N+](=O)c2ccc(Oc1ccc(cc1O)CCCCCC)cc2" JA1 InChI InChI 1.03 "InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3" JA1 InChIKey InChI 1.03 NNNQXCYHIVPZRH-UHFFFAOYSA-N JA1 SMILES_CANONICAL CACTVS 3.385 "CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1" JA1 SMILES CACTVS 3.385 "CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1" JA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]" JA1 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[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 JA1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-hexyl-2-(4-nitrophenoxy)phenol" JA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-hexyl-2-(4-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 JA1 "Create component" 2014-10-27 EBI JA1 "Modify value order" 2014-11-12 EBI JA1 "Initial release" 2015-03-04 RCSB #