data_XDE # _chem_comp.id XDE _chem_comp.name "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _chem_comp.pdbx_modified_date 2013-03-15 _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 183.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XDE _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 3PAH _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 XDE C1 C1 C 0 1 Y N N -5.129 25.345 4.917 -0.057 -0.158 0.359 C1 XDE 1 XDE C2 C2 C 0 1 Y N N -3.864 24.955 4.324 0.796 0.914 0.541 C2 XDE 2 XDE C3 C3 C 0 1 Y N N -2.651 25.196 5.042 2.126 0.813 0.167 C3 XDE 3 XDE C4 C4 C 0 1 Y N N -2.735 25.818 6.331 2.601 -0.370 -0.393 C4 XDE 4 XDE C5 C5 C 0 1 Y N N -3.967 26.199 6.888 1.740 -1.441 -0.572 C5 XDE 5 XDE C6 C6 C 0 1 Y N N -5.146 25.975 6.206 0.414 -1.334 -0.196 C6 XDE 6 XDE O1 O1 O 0 1 N N N -1.379 24.838 4.547 2.967 1.867 0.344 O1 XDE 7 XDE O2 O2 O 0 1 N N N -1.605 26.052 7.057 3.905 -0.474 -0.762 O2 XDE 8 XDE O3 O3 O 0 1 N N N -6.289 25.156 2.793 -1.918 -1.274 1.378 O3 XDE 9 XDE C9 C9 C 0 1 N N N -8.252 24.408 6.593 -4.615 0.730 -1.200 C9 XDE 10 XDE N1 N1 N 0 1 N N N -8.074 25.847 6.095 -3.755 0.457 -0.041 N1 XDE 11 XDE C8 C8 C 0 1 N N N -7.614 26.080 4.656 -2.365 0.231 -0.458 C8 XDE 12 XDE C7 C7 C 0 1 N N S -6.475 25.071 4.194 -1.502 -0.049 0.773 C7 XDE 13 XDE H1 H1 H 0 1 N N N -3.838 24.488 3.351 0.426 1.831 0.975 H1 XDE 14 XDE H2 H2 H 0 1 N N N -3.992 26.672 7.859 2.105 -2.360 -1.006 H2 XDE 15 XDE H3 H3 H 0 1 N N N -6.086 26.275 6.645 -0.255 -2.169 -0.336 H3 XDE 16 XDE H4 H4 H 0 1 N N N -0.712 25.086 5.177 3.414 1.874 1.202 H4 XDE 17 XDE H5 H5 H 0 1 N N N -1.837 26.467 7.880 4.487 -0.803 -0.064 H5 XDE 18 XDE H6 H6 H 0 1 N N N -5.607 24.550 2.526 -1.845 -2.044 0.798 H6 XDE 19 XDE H7 H7 H 0 1 N N N -8.585 24.421 7.641 -4.589 -0.121 -1.881 H7 XDE 20 XDE H8 H8 H 0 1 N N N -9.005 23.897 5.976 -5.639 0.893 -0.863 H8 XDE 21 XDE H9 H9 H 0 1 N N N -7.294 23.873 6.519 -4.257 1.620 -1.717 H9 XDE 22 XDE H10 H10 H 0 1 N N N -7.401 26.283 6.692 -4.104 -0.325 0.492 H10 XDE 23 XDE H12 H12 H 0 1 N N N -7.227 27.106 4.574 -2.323 -0.623 -1.134 H12 XDE 24 XDE H13 H13 H 0 1 N N N -8.480 25.960 3.988 -1.991 1.118 -0.970 H13 XDE 25 XDE H14 H14 H 0 1 N N N -6.803 24.056 4.464 -1.614 0.766 1.488 H14 XDE 26 # 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 XDE O3 C7 SING N N 1 XDE C7 C8 SING N N 2 XDE C7 C1 SING N N 3 XDE C2 C1 DOUB Y N 4 XDE C2 C3 SING Y N 5 XDE O1 C3 SING N N 6 XDE C8 N1 SING N N 7 XDE C1 C6 SING Y N 8 XDE C3 C4 DOUB Y N 9 XDE N1 C9 SING N N 10 XDE C6 C5 DOUB Y N 11 XDE C4 C5 SING Y N 12 XDE C4 O2 SING N N 13 XDE C2 H1 SING N N 14 XDE C5 H2 SING N N 15 XDE C6 H3 SING N N 16 XDE O1 H4 SING N N 17 XDE O2 H5 SING N N 18 XDE O3 H6 SING N N 19 XDE C9 H7 SING N N 20 XDE C9 H8 SING N N 21 XDE C9 H9 SING N N 22 XDE N1 H10 SING N N 23 XDE C8 H12 SING N N 24 XDE C8 H13 SING N N 25 XDE C7 H14 SING N N 26 # 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 XDE SMILES ACDLabs 12.01 "Oc1ccc(cc1O)C(O)CNC" XDE InChI InChI 1.03 "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1" XDE InChIKey InChI 1.03 UCTWMZQNUQWSLP-SECBINFHSA-N XDE SMILES_CANONICAL CACTVS 3.370 "CNC[C@@H](O)c1ccc(O)c(O)c1" XDE SMILES CACTVS 3.370 "CNC[CH](O)c1ccc(O)c(O)c1" XDE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC[C@H](c1ccc(c(c1)O)O)O" XDE SMILES "OpenEye OEToolkits" 1.7.6 "CNCC(c1ccc(c(c1)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 XDE "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" XDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(1S)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XDE "Create component" 2013-03-13 RCSB XDE "Initial release" 2013-03-20 RCSB #