data_Y00 # _chem_comp.id Y00 _chem_comp.name DOBUTAMINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-30 _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 301.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y00 _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 2Y00 _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 Y00 O3 O3 O 0 1 N N N 19.175 -13.429 17.785 8.127 0.940 0.409 O3 Y00 1 Y00 C16 C16 C 0 1 Y N N 17.866 -13.072 17.703 6.804 0.726 0.188 C16 Y00 2 Y00 C15 C15 C 0 1 Y N N 17.311 -12.617 16.501 6.355 0.401 -1.084 C15 Y00 3 Y00 C14 C14 C 0 1 Y N N 15.968 -12.252 16.444 5.009 0.183 -1.306 C14 Y00 4 Y00 C17 C17 C 0 1 Y N N 17.099 -13.156 18.851 5.899 0.827 1.235 C17 Y00 5 Y00 C18 C18 C 0 1 Y N N 15.756 -12.780 18.799 4.555 0.608 1.008 C18 Y00 6 Y00 C13 C13 C 0 1 Y N N 15.190 -12.330 17.605 4.109 0.290 -0.261 C13 Y00 7 Y00 C12 C12 C 0 1 N N N 13.734 -11.934 17.588 2.641 0.053 -0.506 C12 Y00 8 Y00 C11 C11 C 0 1 N N N 12.862 -13.156 17.869 2.321 -1.428 -0.294 C11 Y00 9 Y00 C9 C9 C 0 1 N N R 11.374 -12.846 17.777 0.831 -1.669 -0.543 C9 Y00 10 Y00 C10 C10 C 0 1 N N N 10.596 -14.154 17.968 0.534 -3.167 -0.453 C10 Y00 11 Y00 N1 N1 N 0 1 N N N 10.956 -11.824 18.742 0.044 -0.952 0.470 N1 Y00 12 Y00 C8 C8 C 0 1 N N N 9.624 -11.211 18.702 -1.305 -0.651 -0.029 C8 Y00 13 Y00 C1 C1 C 0 1 N N N 9.219 -10.612 20.053 -2.093 0.094 1.051 C1 Y00 14 Y00 C2 C2 C 0 1 Y N N 7.791 -10.099 20.069 -3.477 0.403 0.539 C2 Y00 15 Y00 C7 C7 C 0 1 Y N N 7.241 -9.500 18.925 -4.504 -0.501 0.739 C7 Y00 16 Y00 C6 C6 C 0 1 Y N N 5.927 -9.051 18.964 -5.776 -0.218 0.270 C6 Y00 17 Y00 O1 O1 O 0 1 N N N 5.314 -8.471 17.916 -6.788 -1.105 0.467 O1 Y00 18 Y00 C5 C5 C 0 1 Y N N 5.126 -9.193 20.186 -6.017 0.977 -0.401 C5 Y00 19 Y00 O2 O2 O 0 1 N N N 3.855 -8.708 20.129 -7.265 1.260 -0.863 O2 Y00 20 Y00 C4 C4 C 0 1 Y N N 5.695 -9.793 21.311 -4.984 1.878 -0.598 C4 Y00 21 Y00 C3 C3 C 0 1 Y N N 7.030 -10.222 21.244 -3.717 1.592 -0.123 C3 Y00 22 Y00 H3 H3 H 0 1 N N N 19.536 -13.512 16.910 8.402 1.860 0.292 H3 Y00 23 Y00 H15 H15 H 0 1 N N N 17.926 -12.549 15.616 7.058 0.318 -1.900 H15 Y00 24 Y00 H17 H17 H 0 1 N N N 17.534 -13.508 19.775 6.247 1.075 2.227 H17 Y00 25 Y00 H14 H14 H 0 1 N N N 15.532 -11.913 15.516 4.660 -0.070 -2.296 H14 Y00 26 Y00 H18 H18 H 0 1 N N N 15.149 -12.838 19.691 3.850 0.686 1.823 H18 Y00 27 Y00 H121 H121 H 0 0 N N N 13.554 -11.172 18.361 2.055 0.654 0.189 H121 Y00 28 Y00 H122 H122 H 0 0 N N N 13.480 -11.526 16.598 2.394 0.335 -1.530 H122 Y00 29 Y00 H111 H111 H 0 0 N N N 13.102 -13.933 17.128 2.907 -2.030 -0.989 H111 Y00 30 Y00 H112 H112 H 0 0 N N N 13.072 -13.489 18.896 2.569 -1.710 0.729 H112 Y00 31 Y00 H9 H9 H 0 1 N N N 11.156 -12.423 16.785 0.565 -1.305 -1.535 H9 Y00 32 Y00 H101 H101 H 0 0 N N N 10.410 -14.617 16.988 -0.528 -3.338 -0.630 H101 Y00 33 Y00 H102 H102 H 0 0 N N N 11.184 -14.842 18.593 1.118 -3.699 -1.204 H102 Y00 34 Y00 H103 H103 H 0 0 N N N 9.636 -13.941 18.461 0.800 -3.531 0.540 H103 Y00 35 Y00 H1 H1 H 0 1 N N N 11.021 -12.262 19.639 0.002 -1.474 1.332 H1 Y00 36 Y00 H81C H81C H 0 0 N N N 9.631 -10.407 17.951 -1.232 -0.028 -0.920 H81C Y00 37 Y00 H82C H82C H 0 0 N N N 8.897 -11.997 18.449 -1.817 -1.581 -0.276 H82C Y00 38 Y00 H11C H11C H 0 0 N N N 9.314 -11.394 20.821 -2.166 -0.529 1.942 H11C Y00 39 Y00 H12C H12C H 0 0 N N N 9.881 -9.755 20.247 -1.581 1.024 1.298 H12C Y00 40 Y00 H7 H7 H 0 1 N N N 7.831 -9.390 18.027 -4.314 -1.427 1.261 H7 Y00 41 Y00 HA HA H 0 1 N N N 7.485 -10.659 22.120 -2.913 2.297 -0.273 HA Y00 42 Y00 HB HB H 0 1 N N N 4.397 -8.334 18.121 -7.276 -0.970 1.290 HB Y00 43 Y00 H2 H2 H 0 1 N N N 3.519 -8.595 21.010 -7.821 1.733 -0.230 H2 Y00 44 Y00 H4 H4 H 0 1 N N N 5.119 -9.925 22.215 -5.168 2.806 -1.120 H4 Y00 45 # 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 Y00 O3 C16 SING N N 1 Y00 C16 C15 SING Y N 2 Y00 C16 C17 DOUB Y N 3 Y00 C15 C14 DOUB Y N 4 Y00 C14 C13 SING Y N 5 Y00 C17 C18 SING Y N 6 Y00 C18 C13 DOUB Y N 7 Y00 C13 C12 SING N N 8 Y00 C12 C11 SING N N 9 Y00 C11 C9 SING N N 10 Y00 C9 C10 SING N N 11 Y00 C9 N1 SING N N 12 Y00 N1 C8 SING N N 13 Y00 C8 C1 SING N N 14 Y00 C1 C2 SING N N 15 Y00 C2 C7 SING Y N 16 Y00 C2 C3 DOUB Y N 17 Y00 C7 C6 DOUB Y N 18 Y00 C6 O1 SING N N 19 Y00 C6 C5 SING Y N 20 Y00 C5 O2 SING N N 21 Y00 C5 C4 DOUB Y N 22 Y00 C4 C3 SING Y N 23 Y00 O3 H3 SING N N 24 Y00 C15 H15 SING N N 25 Y00 C17 H17 SING N N 26 Y00 C14 H14 SING N N 27 Y00 C18 H18 SING N N 28 Y00 C12 H121 SING N N 29 Y00 C12 H122 SING N N 30 Y00 C11 H111 SING N N 31 Y00 C11 H112 SING N N 32 Y00 C9 H9 SING N N 33 Y00 C10 H101 SING N N 34 Y00 C10 H102 SING N N 35 Y00 C10 H103 SING N N 36 Y00 N1 H1 SING N N 37 Y00 C8 H81C SING N N 38 Y00 C8 H82C SING N N 39 Y00 C1 H11C SING N N 40 Y00 C1 H12C SING N N 41 Y00 C7 H7 SING N N 42 Y00 C3 HA SING N N 43 Y00 O1 HB SING N N 44 Y00 O2 H2 SING N N 45 Y00 C4 H4 SING N N 46 # 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 Y00 SMILES_CANONICAL CACTVS 3.352 "C[C@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2" Y00 SMILES CACTVS 3.352 "C[CH](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2" Y00 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@H](CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O" Y00 SMILES "OpenEye OEToolkits" 1.6.1 "CC(CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O" Y00 InChI InChI 1.03 "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1" Y00 InChIKey InChI 1.03 JRWZLRBJNMZMFE-CYBMUJFWSA-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 Y00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[2-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino]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 Y00 "Create component" 2010-11-30 EBI Y00 "Modify aromatic_flag" 2011-06-04 RCSB Y00 "Modify descriptor" 2011-06-04 RCSB #