data_R8P # _chem_comp.id R8P _chem_comp.name "(1S)-1-(4-nitrophenyl)ethan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 167.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8P _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 5RBQ _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 R8P C4 C1 C 0 1 Y N N 25.341 1.983 60.079 0.581 1.114 -0.127 C4 R8P 1 R8P C5 C2 C 0 1 Y N N 26.277 1.058 59.681 1.360 -0.019 0.016 C5 R8P 2 R8P C6 C3 C 0 1 Y N N 25.931 -0.245 59.385 0.762 -1.249 0.217 C6 R8P 3 R8P C7 C4 C 0 1 Y N N 24.599 -0.611 59.453 -0.616 -1.346 0.275 C7 R8P 4 R8P O1 O1 O -1 1 N N N 27.826 2.717 59.160 3.363 1.169 -0.223 O1 R8P 5 R8P N N1 N 1 1 N N N 27.644 1.513 59.380 2.836 0.085 -0.046 N R8P 6 R8P O O2 O 0 1 N N N 28.473 0.657 59.131 3.522 -0.913 0.081 O R8P 7 R8P C3 C5 C 0 1 Y N N 24.015 1.596 60.141 -0.797 1.017 -0.069 C3 R8P 8 R8P C2 C6 C 0 1 Y N N 23.620 0.309 59.798 -1.395 -0.213 0.133 C2 R8P 9 R8P C1 C7 C 0 1 N N S 22.140 -0.013 59.657 -2.897 -0.319 0.196 C1 R8P 10 R8P O2 O3 O 0 1 N N N 21.927 -0.527 58.354 -3.431 0.849 0.822 O2 R8P 11 R8P C C8 C 0 1 N N N 21.580 -0.991 60.632 -3.460 -0.440 -1.222 C R8P 12 R8P H1 H1 H 0 1 N N N 25.635 2.990 60.337 1.048 2.075 -0.280 H1 R8P 13 R8P H2 H2 H 0 1 N N N 26.686 -0.965 59.106 1.371 -2.134 0.329 H2 R8P 14 R8P H3 H3 H 0 1 N N N 24.316 -1.630 59.234 -1.083 -2.307 0.432 H3 R8P 15 R8P H4 H4 H 0 1 N N N 23.271 2.309 60.463 -1.406 1.902 -0.177 H4 R8P 16 R8P H5 H5 H 0 1 N N N 21.583 0.930 59.764 -3.175 -1.201 0.774 H5 R8P 17 R8P H6 H6 H 0 1 N N N 21.007 -0.736 58.242 -3.223 1.673 0.361 H6 R8P 18 R8P H7 H7 H 0 1 N N N 21.732 -0.617 61.655 -3.052 -1.331 -1.699 H7 R8P 19 R8P H8 H8 H 0 1 N N N 20.504 -1.120 60.445 -4.546 -0.517 -1.176 H8 R8P 20 R8P H9 H9 H 0 1 N N N 22.091 -1.958 60.516 -3.181 0.441 -1.800 H9 R8P 21 # # 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 R8P O2 C1 SING N N 1 R8P O N DOUB N N 2 R8P O1 N SING N N 3 R8P N C5 SING N N 4 R8P C6 C7 DOUB Y N 5 R8P C6 C5 SING Y N 6 R8P C7 C2 SING Y N 7 R8P C1 C2 SING N N 8 R8P C1 C SING N N 9 R8P C5 C4 DOUB Y N 10 R8P C2 C3 DOUB Y N 11 R8P C4 C3 SING Y N 12 R8P C4 H1 SING N N 13 R8P C6 H2 SING N N 14 R8P C7 H3 SING N N 15 R8P C3 H4 SING N N 16 R8P C1 H5 SING N N 17 R8P O2 H6 SING N N 18 R8P C H7 SING N N 19 R8P C H8 SING N N 20 R8P C H9 SING N N 21 # # 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 R8P SMILES ACDLabs 12.01 "c1cc(ccc1[N+]([O-])=O)C(C)O" R8P InChI InChI 1.03 "InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1" R8P InChIKey InChI 1.03 CRJFHXYELTYDSG-LURJTMIESA-N R8P SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1ccc(cc1)[N+]([O-])=O" R8P SMILES CACTVS 3.385 "C[CH](O)c1ccc(cc1)[N+]([O-])=O" R8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(cc1)[N+](=O)[O-])O" R8P SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)[N+](=O)[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 R8P "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-(4-nitrophenyl)ethan-1-ol" R8P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S})-1-(4-nitrophenyl)ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R8P "Create component" 2020-02-10 RCSB R8P "Modify model coordinates code" 2020-03-19 RCSB R8P "Initial release" 2020-06-03 RCSB ##