data_93H # _chem_comp.id 93H _chem_comp.name "4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-09-22 _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 287.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93H _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 5NON _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 93H C10 C1 C 0 1 N N N -18.301 -10.677 18.614 -1.263 -0.699 -0.258 C10 93H 1 93H C13 C2 C 0 1 Y N N -17.376 -9.020 21.686 -4.316 0.332 -0.933 C13 93H 2 93H C15 C3 C 0 1 Y N N -18.482 -6.987 22.061 -5.994 0.547 0.774 C15 93H 3 93H C17 C4 C 0 1 Y N N -19.148 -7.103 20.725 -5.411 -0.497 1.474 C17 93H 4 93H C20 C5 C 0 1 Y N N -18.262 -7.195 15.260 4.226 -1.206 0.784 C20 93H 5 93H C21 C6 C 0 1 Y N N -17.902 -5.917 15.160 5.383 -0.601 1.234 C21 93H 6 93H C01 C7 C 0 1 N N N -15.902 -3.481 16.710 7.621 2.089 0.146 C01 93H 7 93H C03 C8 C 0 1 Y N N -16.935 -5.472 16.012 5.953 0.433 0.506 C03 93H 8 93H C04 C9 C 0 1 Y N N -16.267 -6.341 16.878 5.359 0.857 -0.674 C04 93H 9 93H C05 C10 C 0 1 Y N N -16.595 -7.672 16.929 4.201 0.249 -1.120 C05 93H 10 93H C06 C11 C 0 1 Y N N -17.600 -8.055 16.026 3.636 -0.782 -0.392 C06 93H 11 93H C07 C12 C 0 1 N N N -18.118 -9.506 15.960 2.376 -1.447 -0.885 C07 93H 12 93H C08 C13 C 0 1 N N N -19.361 -9.524 16.827 1.158 -0.722 -0.310 C08 93H 13 93H C11 C14 C 0 1 N N N -17.541 -10.540 19.902 -2.518 -1.402 -0.778 C11 93H 14 93H C12 C15 C 0 1 Y N N -17.991 -9.249 20.556 -3.742 -0.713 -0.232 C12 93H 15 93H C14 C16 C 0 1 Y N N -17.685 -7.844 22.459 -5.441 0.966 -0.432 C14 93H 16 93H C18 C17 C 0 1 Y N N -18.925 -8.160 20.008 -4.288 -1.126 0.968 C18 93H 17 93H N09 N1 N 0 1 N N N -18.833 -9.325 18.197 -0.069 -1.371 -0.790 N09 93H 18 93H O02 O1 O 0 1 N N N -16.707 -4.117 15.788 7.091 1.031 0.947 O02 93H 19 93H O16 O2 O 0 1 N N N -18.628 -5.855 22.770 -7.098 1.166 1.270 O16 93H 20 93H O19 O3 O 0 1 N N N -17.014 -7.790 23.625 -6.004 1.997 -1.118 O19 93H 21 93H H1 H1 H 0 1 N N N -19.140 -11.374 18.756 -1.268 0.342 -0.581 H1 93H 22 93H H2 H2 H 0 1 N N N -17.631 -11.064 17.832 -1.248 -0.741 0.831 H2 93H 23 93H H3 H3 H 0 1 N N N -16.632 -9.716 22.043 -3.885 0.656 -1.869 H3 93H 24 93H H4 H4 H 0 1 N N N -19.801 -6.322 20.366 -5.838 -0.824 2.411 H4 93H 25 93H H5 H5 H 0 1 N N N -19.118 -7.543 14.701 3.785 -2.014 1.348 H5 93H 26 93H H6 H6 H 0 1 N N N -18.357 -5.260 14.434 5.844 -0.932 2.153 H6 93H 27 93H H7 H7 H 0 1 N N N -15.793 -2.422 16.433 6.884 2.887 0.064 H7 93H 28 93H H8 H8 H 0 1 N N N -16.359 -3.554 17.708 8.528 2.477 0.610 H8 93H 29 93H H9 H9 H 0 1 N N N -14.912 -3.960 16.724 7.857 1.709 -0.848 H9 93H 30 93H H10 H10 H 0 1 N N N -15.483 -5.960 17.515 5.800 1.662 -1.243 H10 93H 31 93H H11 H11 H 0 1 N N N -16.120 -8.367 17.606 3.738 0.578 -2.039 H11 93H 32 93H H12 H12 H 0 1 N N N -18.366 -9.780 14.924 2.345 -1.405 -1.973 H12 93H 33 93H H13 H13 H 0 1 N N N -17.363 -10.203 16.353 2.365 -2.488 -0.561 H13 93H 34 93H H14 H14 H 0 1 N N N -20.046 -8.710 16.548 1.190 -0.764 0.778 H14 93H 35 93H H15 H15 H 0 1 N N N -19.884 -10.488 16.744 1.169 0.319 -0.634 H15 93H 36 93H H16 H16 H 0 1 N N N -17.761 -11.393 20.561 -2.533 -1.360 -1.867 H16 93H 37 93H H17 H17 H 0 1 N N N -16.460 -10.503 19.699 -2.512 -2.443 -0.455 H17 93H 38 93H H18 H18 H 0 1 N N N -19.389 -8.273 19.039 -3.837 -1.942 1.513 H18 93H 39 93H H19 H19 H 0 1 N N N -18.100 -8.645 18.195 -0.092 -1.402 -1.798 H19 93H 40 93H H21 H21 H 0 1 N N N -18.152 -5.930 23.589 -7.933 0.775 0.979 H21 93H 41 93H H22 H22 H 0 1 N N N -17.254 -6.999 24.093 -6.682 1.725 -1.751 H22 93H 42 # 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 93H C21 C20 DOUB Y N 1 93H C21 C03 SING Y N 2 93H C20 C06 SING Y N 3 93H O02 C03 SING N N 4 93H O02 C01 SING N N 5 93H C07 C06 SING N N 6 93H C07 C08 SING N N 7 93H C03 C04 DOUB Y N 8 93H C06 C05 DOUB Y N 9 93H C08 N09 SING N N 10 93H C04 C05 SING Y N 11 93H N09 C10 SING N N 12 93H C10 C11 SING N N 13 93H C11 C12 SING N N 14 93H C18 C12 DOUB Y N 15 93H C18 C17 SING Y N 16 93H C12 C13 SING Y N 17 93H C17 C15 DOUB Y N 18 93H C13 C14 DOUB Y N 19 93H C15 C14 SING Y N 20 93H C15 O16 SING N N 21 93H C14 O19 SING N N 22 93H C10 H1 SING N N 23 93H C10 H2 SING N N 24 93H C13 H3 SING N N 25 93H C17 H4 SING N N 26 93H C20 H5 SING N N 27 93H C21 H6 SING N N 28 93H C01 H7 SING N N 29 93H C01 H8 SING N N 30 93H C01 H9 SING N N 31 93H C04 H10 SING N N 32 93H C05 H11 SING N N 33 93H C07 H12 SING N N 34 93H C07 H13 SING N N 35 93H C08 H14 SING N N 36 93H C08 H15 SING N N 37 93H C11 H16 SING N N 38 93H C11 H17 SING N N 39 93H C18 H18 SING N N 40 93H N09 H19 SING N N 41 93H O16 H21 SING N N 42 93H O19 H22 SING N N 43 # 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 93H InChI InChI 1.03 "InChI=1S/C17H21NO3/c1-21-15-5-2-13(3-6-15)8-10-18-11-9-14-4-7-16(19)17(20)12-14/h2-7,12,18-20H,8-11H2,1H3" 93H InChIKey InChI 1.03 YUWZXUMQIZRXEN-UHFFFAOYSA-N 93H SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1" 93H SMILES CACTVS 3.385 "COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1" 93H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CCNCCc2ccc(c(c2)O)O" 93H SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CCNCCc2ccc(c(c2)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 93H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[2-(4-methoxyphenyl)ethylamino]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 93H "Create component" 2017-04-13 EBI 93H "Initial release" 2017-09-27 RCSB #