data_DE7 # _chem_comp.id DE7 _chem_comp.name "(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-24 _chem_comp.pdbx_modified_date 2021-03-30 _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 251.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DE7 _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 6BDQ _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 DE7 C1 C1 C 0 1 Y N N 111.287 8.705 13.732 -1.160 -1.578 -0.249 C1 DE7 1 DE7 C15 C2 C 0 1 N N S 107.859 8.302 17.130 2.647 0.212 -0.285 C15 DE7 2 DE7 C16 C3 C 0 1 N N N 108.801 8.924 18.149 3.767 1.075 -0.873 C16 DE7 3 DE7 C17 C4 C 0 1 N N N 108.305 8.756 19.578 5.046 0.238 -0.971 C17 DE7 4 DE7 C18 C5 C 0 1 N N N 106.875 9.271 19.714 5.411 -0.292 0.418 C18 DE7 5 DE7 C2 C6 C 0 1 Y N N 111.788 7.431 13.970 -2.303 -0.813 -0.106 C2 DE7 6 DE7 C20 C7 C 0 1 N N N 106.433 8.803 17.378 3.081 -0.317 1.083 C20 DE7 7 DE7 C3 C8 C 0 1 Y N N 111.119 6.572 14.847 -2.207 0.561 0.027 C3 DE7 8 DE7 C4 C9 C 0 1 Y N N 109.936 6.999 15.458 -0.969 1.172 0.018 C4 DE7 9 DE7 C5 C10 C 0 1 Y N N 109.439 8.280 15.226 0.181 0.406 -0.124 C5 DE7 10 DE7 C6 C11 C 0 1 Y N N 110.120 9.128 14.352 0.081 -0.973 -0.258 C6 DE7 11 DE7 C7 C12 C 0 1 N N N 113.074 7.061 13.254 -3.656 -1.477 -0.097 C7 DE7 12 DE7 N12 N1 N 0 1 N N N 108.290 8.708 15.807 1.435 1.021 -0.135 N12 DE7 13 DE7 N19 N2 N 0 1 N N N 106.026 8.524 18.773 4.307 -1.111 0.936 N19 DE7 14 DE7 N8 N3 N 1 1 N N N 111.538 5.251 15.128 -3.433 1.375 0.180 N8 DE7 15 DE7 O10 O1 O 0 1 N N N 111.877 4.483 14.217 -4.526 0.837 0.187 O10 DE7 16 DE7 O11 O2 O -1 1 N N N 111.519 4.808 16.288 -3.350 2.585 0.297 O11 DE7 17 DE7 O9 O3 O 0 1 N N N 113.977 6.497 14.207 -3.495 -2.888 -0.249 O9 DE7 18 DE7 H1 H1 H 0 1 N N N 111.809 9.370 13.060 -1.238 -2.651 -0.348 H1 DE7 19 DE7 H2 H2 H 0 1 N N N 107.884 7.206 17.226 2.445 -0.626 -0.953 H2 DE7 20 DE7 H3 H3 H 0 1 N N N 109.786 8.443 18.058 3.480 1.419 -1.866 H3 DE7 21 DE7 H4 H4 H 0 1 N N N 108.896 9.998 17.932 3.943 1.934 -0.225 H4 DE7 22 DE7 H5 H5 H 0 1 N N N 108.332 7.690 19.847 4.882 -0.599 -1.649 H5 DE7 23 DE7 H6 H6 H 0 1 N N N 108.959 9.323 20.257 5.859 0.859 -1.348 H6 DE7 24 DE7 H7 H7 H 0 1 N N N 106.841 10.344 19.475 6.313 -0.900 0.349 H7 DE7 25 DE7 H8 H8 H 0 1 N N N 106.519 9.113 20.743 5.588 0.546 1.092 H8 DE7 26 DE7 H9 H9 H 0 1 N N N 106.393 9.887 17.198 3.269 0.521 1.754 H9 DE7 27 DE7 H10 H10 H 0 1 N N N 105.744 8.292 16.690 2.291 -0.944 1.498 H10 DE7 28 DE7 H11 H11 H 0 1 N N N 109.402 6.329 16.116 -0.896 2.244 0.122 H11 DE7 29 DE7 H12 H12 H 0 1 N N N 109.737 10.119 14.157 0.974 -1.571 -0.369 H12 DE7 30 DE7 H13 H13 H 0 1 N N N 112.861 6.325 12.464 -4.157 -1.268 0.849 H13 DE7 31 DE7 H14 H14 H 0 1 N N N 113.521 7.961 12.806 -4.257 -1.089 -0.919 H14 DE7 32 DE7 H15 H15 H 0 1 N N N 108.354 9.706 15.835 1.503 1.985 -0.042 H15 DE7 33 DE7 H16 H16 H 0 1 N N N 105.073 8.799 18.899 4.561 -1.550 1.808 H16 DE7 34 DE7 H18 H18 H 0 1 N N N 113.624 5.677 14.531 -4.327 -3.381 -0.252 H18 DE7 35 # # 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 DE7 C7 C2 SING N N 1 DE7 C7 O9 SING N N 2 DE7 C1 C2 DOUB Y N 3 DE7 C1 C6 SING Y N 4 DE7 C2 C3 SING Y N 5 DE7 O10 N8 DOUB N N 6 DE7 C6 C5 DOUB Y N 7 DE7 C3 N8 SING N N 8 DE7 C3 C4 DOUB Y N 9 DE7 N8 O11 SING N N 10 DE7 C5 C4 SING Y N 11 DE7 C5 N12 SING N N 12 DE7 N12 C15 SING N N 13 DE7 C15 C20 SING N N 14 DE7 C15 C16 SING N N 15 DE7 C20 N19 SING N N 16 DE7 C16 C17 SING N N 17 DE7 N19 C18 SING N N 18 DE7 C17 C18 SING N N 19 DE7 C1 H1 SING N N 20 DE7 C15 H2 SING N N 21 DE7 C16 H3 SING N N 22 DE7 C16 H4 SING N N 23 DE7 C17 H5 SING N N 24 DE7 C17 H6 SING N N 25 DE7 C18 H7 SING N N 26 DE7 C18 H8 SING N N 27 DE7 C20 H9 SING N N 28 DE7 C20 H10 SING N N 29 DE7 C4 H11 SING N N 30 DE7 C6 H12 SING N N 31 DE7 C7 H13 SING N N 32 DE7 C7 H14 SING N N 33 DE7 N12 H15 SING N N 34 DE7 N19 H16 SING N N 35 DE7 O9 H18 SING N N 36 # # 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 DE7 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO" DE7 InChI InChI 1.03 "InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1" DE7 InChIKey InChI 1.03 UMHUFFXXYSYMND-NSHDSACASA-N DE7 SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O" DE7 SMILES CACTVS 3.385 "OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O" DE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO" DE7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO" # # 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 DE7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol" DE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-nitro-4-[[(3~{S})-piperidin-3-yl]amino]phenyl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DE7 "Create component" 2017-10-24 RCSB DE7 "Initial release" 2018-10-03 RCSB DE7 "Modify charge" 2021-03-30 RCSB ##