data_ZVJ
# 
_chem_comp.id                                    ZVJ 
_chem_comp.name                                  Fenoterol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-06 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        303.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVJ 
_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        8SC3 
_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 
ZVJ C10 C1  C 0 1 Y N N 109.504 97.200  105.207 4.795  -1.208 0.553  C10 ZVJ 1  
ZVJ C13 C2  C 0 1 Y N N 108.751 99.465  105.504 2.558  -1.429 -0.293 C13 ZVJ 2  
ZVJ C15 C3  C 0 1 N N N 114.559 100.727 107.052 -3.174 2.150  0.267  C15 ZVJ 3  
ZVJ C17 C4  C 0 1 Y N N 114.290 98.480  105.922 -4.111 0.053  1.260  C17 ZVJ 4  
ZVJ C20 C5  C 0 1 Y N N 116.988 98.326  105.380 -3.861 -1.279 -1.154 C20 ZVJ 5  
ZVJ C21 C6  C 0 1 Y N N 116.473 99.432  106.032 -3.481 0.046  -1.052 C21 ZVJ 6  
ZVJ C01 C7  C 0 1 N N N 114.440 102.544 105.457 -1.298 3.673  0.904  C01 ZVJ 7  
ZVJ C02 C8  C 0 1 N N S 113.597 101.519 106.182 -1.699 2.215  0.669  C02 ZVJ 8  
ZVJ C04 C9  C 0 1 N N N 111.392 101.360 107.088 0.404  1.146  0.121  C04 ZVJ 9  
ZVJ C05 C10 C 0 1 N N S 110.403 101.343 105.912 1.234  0.564  -1.025 C05 ZVJ 10 
ZVJ C06 C11 C 0 1 Y N N 110.066 99.876  105.653 2.488  -0.060 -0.470 C06 ZVJ 11 
ZVJ C07 C12 C 0 1 Y N N 111.090 98.951  105.585 3.567  0.738  -0.138 C07 ZVJ 12 
ZVJ C08 C13 C 0 1 Y N N 110.812 97.614  105.361 4.723  0.165  0.374  C08 ZVJ 13 
ZVJ C11 C14 C 0 1 Y N N 108.478 98.124  105.279 3.711  -2.006 0.219  C11 ZVJ 14 
ZVJ C16 C15 C 0 1 Y N N 115.124 99.510  106.317 -3.600 0.709  0.155  C16 ZVJ 15 
ZVJ C18 C16 C 0 1 Y N N 114.797 97.374  105.260 -4.497 -1.270 1.162  C18 ZVJ 16 
ZVJ C19 C17 C 0 1 Y N N 116.151 97.298  104.986 -4.373 -1.939 -0.047 C19 ZVJ 17 
ZVJ N03 N1  N 0 1 N N N 112.560 102.213 106.936 -0.873 1.648  -0.405 N03 ZVJ 18 
ZVJ O09 O1  O 0 1 N N N 111.846 96.675  105.287 5.783  0.950  0.701  O09 ZVJ 19 
ZVJ O12 O2  O 0 1 N N N 107.158 97.690  105.123 3.779  -3.352 0.392  O12 ZVJ 20 
ZVJ O14 O3  O 0 1 N N N 110.920 101.923 104.747 1.584  1.607  -1.937 O14 ZVJ 21 
ZVJ O22 O4  O 0 1 N N N 116.677 96.186  104.316 -4.753 -3.240 -0.147 O22 ZVJ 22 
ZVJ H1  H1  H 0 1 N N N 109.283 96.158  105.031 5.695  -1.656 0.947  H1  ZVJ 23 
ZVJ H2  H2  H 0 1 N N N 107.946 100.183 105.563 1.713  -2.050 -0.553 H2  ZVJ 24 
ZVJ H3  H3  H 0 1 N N N 115.392 101.382 107.348 -3.779 2.650  1.023  H3  ZVJ 25 
ZVJ H4  H4  H 0 1 N N N 114.025 100.384 107.950 -3.311 2.645  -0.694 H4  ZVJ 26 
ZVJ H5  H5  H 0 1 N N N 113.232 98.539  106.132 -4.203 0.573  2.202  H5  ZVJ 27 
ZVJ H6  H6  H 0 1 N N N 118.047 98.265  105.178 -3.768 -1.796 -2.097 H6  ZVJ 28 
ZVJ H7  H7  H 0 1 N N N 117.130 100.239 106.320 -3.091 0.563  -1.916 H7  ZVJ 29 
ZVJ H8  H8  H 0 1 N N N 115.227 102.033 104.884 -1.451 4.244  -0.012 H8  ZVJ 30 
ZVJ H9  H9  H 0 1 N N N 113.804 103.123 104.771 -1.911 4.094  1.701  H9  ZVJ 31 
ZVJ H10 H10 H 0 1 N N N 114.902 103.223 106.189 -0.247 3.720  1.190  H10 ZVJ 32 
ZVJ H11 H11 H 0 1 N N N 113.137 100.843 105.446 -1.546 1.644  1.585  H11 ZVJ 33 
ZVJ H12 H12 H 0 1 N N N 110.845 101.697 107.981 0.212  0.370  0.861  H12 ZVJ 34 
ZVJ H13 H13 H 0 1 N N N 111.747 100.330 107.242 0.951  1.965  0.587  H13 ZVJ 35 
ZVJ H14 H14 H 0 1 N N N 109.485 101.863 106.222 0.651  -0.194 -1.547 H14 ZVJ 36 
ZVJ H15 H15 H 0 1 N N N 112.114 99.273  105.707 3.510  1.807  -0.277 H15 ZVJ 37 
ZVJ H16 H16 H 0 1 N N N 114.138 96.574  104.959 -4.896 -1.782 2.025  H16 ZVJ 38 
ZVJ H17 H17 H 0 1 N N N 112.914 102.453 107.840 -1.371 0.922  -0.899 H17 ZVJ 39 
ZVJ H19 H19 H 0 1 N N N 112.680 97.112  105.412 6.409  1.087  -0.023 H19 ZVJ 40 
ZVJ H20 H20 H 0 1 N N N 106.569 98.432  105.197 3.480  -3.652 1.261  H20 ZVJ 41 
ZVJ H21 H21 H 0 1 N N N 111.128 102.835 104.912 2.105  2.319  -1.540 H21 ZVJ 42 
ZVJ H22 H22 H 0 1 N N N 117.615 96.294  104.210 -5.679 -3.362 -0.401 H22 ZVJ 43 
# 
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 
ZVJ O22 C19 SING N N 1  
ZVJ O14 C05 SING N N 2  
ZVJ C19 C18 DOUB Y N 3  
ZVJ C19 C20 SING Y N 4  
ZVJ O12 C11 SING N N 5  
ZVJ C10 C11 DOUB Y N 6  
ZVJ C10 C08 SING Y N 7  
ZVJ C18 C17 SING Y N 8  
ZVJ C11 C13 SING Y N 9  
ZVJ O09 C08 SING N N 10 
ZVJ C08 C07 DOUB Y N 11 
ZVJ C20 C21 DOUB Y N 12 
ZVJ C01 C02 SING N N 13 
ZVJ C13 C06 DOUB Y N 14 
ZVJ C07 C06 SING Y N 15 
ZVJ C06 C05 SING N N 16 
ZVJ C05 C04 SING N N 17 
ZVJ C17 C16 DOUB Y N 18 
ZVJ C21 C16 SING Y N 19 
ZVJ C02 N03 SING N N 20 
ZVJ C02 C15 SING N N 21 
ZVJ C16 C15 SING N N 22 
ZVJ N03 C04 SING N N 23 
ZVJ C10 H1  SING N N 24 
ZVJ C13 H2  SING N N 25 
ZVJ C15 H3  SING N N 26 
ZVJ C15 H4  SING N N 27 
ZVJ C17 H5  SING N N 28 
ZVJ C20 H6  SING N N 29 
ZVJ C21 H7  SING N N 30 
ZVJ C01 H8  SING N N 31 
ZVJ C01 H9  SING N N 32 
ZVJ C01 H10 SING N N 33 
ZVJ C02 H11 SING N N 34 
ZVJ C04 H12 SING N N 35 
ZVJ C04 H13 SING N N 36 
ZVJ C05 H14 SING N N 37 
ZVJ C07 H15 SING N N 38 
ZVJ C18 H16 SING N N 39 
ZVJ N03 H17 SING N N 40 
ZVJ O09 H19 SING N N 41 
ZVJ O12 H20 SING N N 42 
ZVJ O14 H21 SING N N 43 
ZVJ O22 H22 SING N N 44 
# 
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 
ZVJ SMILES           ACDLabs              12.01 "Oc1cc(cc(O)c1)C(O)CNC(C)Cc1ccc(O)cc1"                                                                                            
ZVJ InChI            InChI                1.06  "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1" 
ZVJ InChIKey         InChI                1.06  LSLYOANBFKQKPT-APPDUMDISA-N                                                                                                       
ZVJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c2cc(O)cc(O)c2"                                                                                  
ZVJ SMILES           CACTVS               3.385 "C[CH](Cc1ccc(O)cc1)NC[CH](O)c2cc(O)cc(O)c2"                                                                                      
ZVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](Cc1ccc(cc1)O)NC[C@H](c2cc(cc(c2)O)O)O"                                                                                   
ZVJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1ccc(cc1)O)NCC(c2cc(cc(c2)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 
ZVJ "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl]benzene-1,3-diol"         
ZVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(1~{S})-2-[[(2~{S})-1-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]benzene-1,3-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 
ZVJ "Create component" 2023-04-06 RCSB 
ZVJ "Initial release"  2023-10-18 RCSB 
# 
