data_EPN # _chem_comp.id EPN _chem_comp.name "3-(4-NITRO-PHENOXY)-PROPAN-1-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 197.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2SAM _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 EPN C1 C1 C 0 1 N N N -18.375 -0.440 -1.146 0.893 -0.000 4.647 C1 EPN 1 EPN O17 O17 O 0 1 N N N -19.682 -0.936 -1.493 0.533 -0.000 6.030 O17 EPN 2 EPN C2 C2 C 0 1 N N N -18.049 0.897 -1.777 -0.374 -0.000 3.791 C2 EPN 3 EPN C3 C3 C 0 1 N N N -19.041 2.030 -1.507 0.009 -0.000 2.310 C3 EPN 4 EPN O18 O18 O 0 1 N N N -18.971 2.957 -0.479 -1.174 0.000 1.510 O18 EPN 5 EPN C4 C4 C 0 1 Y N N -22.048 5.080 -0.392 -1.326 0.000 -2.108 C4 EPN 6 EPN C5 C5 C 0 1 Y N N -21.662 6.074 0.516 0.045 -0.000 -2.423 C5 EPN 7 EPN N11 N11 N 1 1 N N N -22.569 7.231 0.914 0.442 -0.000 -3.704 N11 EPN 8 EPN O14 O14 O -1 1 N N N -23.657 7.245 0.410 1.630 -0.000 -3.973 O14 EPN 9 EPN O16 O16 O 0 1 N N N -22.088 8.002 1.699 -0.384 -0.000 -4.598 O16 EPN 10 EPN C6 C6 C 0 1 Y N N -20.383 5.977 1.045 0.998 -0.000 -1.387 C6 EPN 11 EPN C7 C7 C 0 1 Y N N -19.536 4.961 0.691 0.587 0.004 -0.087 C7 EPN 12 EPN C8 C8 C 0 1 Y N N -19.934 3.988 -0.191 -0.773 -0.000 0.216 C8 EPN 13 EPN C9 C9 C 0 1 Y N N -21.193 4.036 -0.742 -1.722 0.000 -0.803 C9 EPN 14 EPN H11 1H1 H 0 1 N N N -18.251 -0.394 -0.038 1.482 0.888 4.425 H11 EPN 15 EPN H12 2H1 H 0 1 N N N -17.589 -1.193 -1.389 1.481 -0.891 4.425 H12 EPN 16 EPN H17 H17 H 0 1 N N N -19.886 -1.775 -1.097 1.359 -0.000 6.534 H17 EPN 17 EPN H21 1H2 H 0 1 N N N -17.022 1.214 -1.478 -0.964 -0.889 4.013 H21 EPN 18 EPN H22 2H2 H 0 1 N N N -17.909 0.771 -2.876 -0.963 0.890 4.013 H22 EPN 19 EPN H31 1H3 H 0 1 N N N -19.109 2.617 -2.452 0.598 0.889 2.087 H31 EPN 20 EPN H32 2H3 H 0 1 N N N -20.045 1.553 -1.429 0.597 -0.890 2.088 H32 EPN 21 EPN H4 H4 H 0 1 N N N -23.053 5.120 -0.844 -2.063 0.000 -2.897 H4 EPN 22 EPN H6 H6 H 0 1 N N N -20.028 6.730 1.768 2.053 -0.001 -1.621 H6 EPN 23 EPN H7 H7 H 0 1 N N N -18.521 4.925 1.121 1.316 0.004 0.708 H7 EPN 24 EPN H9 H9 H 0 1 N N N -21.510 3.252 -1.450 -2.774 -0.000 -0.560 H9 EPN 25 # 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 EPN C1 O17 SING N N 1 EPN C1 C2 SING N N 2 EPN C1 H11 SING N N 3 EPN C1 H12 SING N N 4 EPN O17 H17 SING N N 5 EPN C2 C3 SING N N 6 EPN C2 H21 SING N N 7 EPN C2 H22 SING N N 8 EPN C3 O18 SING N N 9 EPN C3 H31 SING N N 10 EPN C3 H32 SING N N 11 EPN O18 C8 SING N N 12 EPN C4 C5 DOUB Y N 13 EPN C4 C9 SING Y N 14 EPN C4 H4 SING N N 15 EPN C5 N11 SING N N 16 EPN C5 C6 SING Y N 17 EPN N11 O14 SING N N 18 EPN N11 O16 DOUB N N 19 EPN C6 C7 DOUB Y N 20 EPN C6 H6 SING N N 21 EPN C7 C8 SING Y N 22 EPN C7 H7 SING N N 23 EPN C8 C9 DOUB Y N 24 EPN C9 H9 SING N N 25 # 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 EPN SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(OCCCO)cc1" EPN SMILES_CANONICAL CACTVS 3.341 "OCCCOc1ccc(cc1)[N+]([O-])=O" EPN SMILES CACTVS 3.341 "OCCCOc1ccc(cc1)[N+]([O-])=O" EPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[N+](=O)[O-])OCCCO" EPN SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[N+](=O)[O-])OCCCO" EPN InChI InChI 1.03 "InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2" EPN InChIKey InChI 1.03 XHRNQMMJGWBTBU-UHFFFAOYSA-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 EPN "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-nitrophenoxy)propan-1-ol" EPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-nitrophenoxy)propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EPN "Create component" 1999-07-08 RCSB EPN "Modify descriptor" 2011-06-04 RCSB #