data_E5E
# 
_chem_comp.id                                    E5E 
_chem_comp.name                                  Noradrenaline 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2018-02-19 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        170.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E5E 
_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        5N3L 
_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 
E5E OAC  O1  O 0 1 N N N -10.557 5.647 -28.671 -2.667 -1.829 -0.220 OAC  E5E 1  
E5E CAJ  C1  C 0 1 Y N N -11.319 4.546 -28.833 -1.793 -0.791 -0.126 CAJ  E5E 2  
E5E CAG  C2  C 0 1 Y N N -12.682 4.618 -29.051 -0.440 -1.000 -0.337 CAG  E5E 3  
E5E CAI  C3  C 0 1 Y N N -10.683 3.302 -28.749 -2.257 0.486  0.178  CAI  E5E 4  
E5E OAB  O2  O 0 1 N N N -9.347  3.272 -28.421 -3.585 0.698  0.381  OAB  E5E 5  
E5E CAE  C4  C 0 1 Y N N -11.431 2.143 -28.913 -1.363 1.540  0.273  CAE  E5E 6  
E5E CAF  C5  C 0 1 Y N N -12.797 2.224 -29.120 -0.014 1.323  0.067  CAF  E5E 7  
E5E CAK  C6  C 0 1 Y N N -13.445 3.463 -29.169 0.446  0.057  -0.246 CAK  E5E 8  
E5E CAL  C7  C 0 1 N N R -14.961 3.578 -29.204 1.918  -0.174 -0.470 CAL  E5E 9  
E5E OAD  O3  O 0 1 N N N -15.530 2.673 -30.150 2.490  0.975  -1.100 OAD  E5E 10 
E5E CAH  C8  C 0 1 N N N -15.568 3.258 -27.840 2.607  -0.415 0.874  CAH  E5E 11 
E5E NAA  N1  N 1 1 N N N -17.014 3.617 -27.765 4.042  -0.641 0.655  NAA  E5E 12 
E5E HOAC H1  H 0 0 N N N -9.653  5.390 -28.534 -3.024 -1.962 -1.109 HOAC E5E 13 
E5E HAG  H2  H 0 1 N N N -13.159 5.583 -29.131 -0.078 -1.990 -0.573 HAG  E5E 14 
E5E HOAB H3  H 0 0 N N N -9.017  4.160 -28.355 -3.864 0.593  1.301  HOAB E5E 15 
E5E HAE  H4  H 0 1 N N N -10.946 1.178 -28.879 -1.721 2.532  0.508  HAE  E5E 16 
E5E HAF  H5  H 0 1 N N N -13.371 1.318 -29.246 0.682  2.145  0.141  HAF  E5E 17 
E5E HAL  H6  H 0 1 N N N -15.227 4.612 -29.470 2.056  -1.045 -1.111 HAL  E5E 18 
E5E HOAD H7  H 0 0 N N N -16.475 2.767 -30.150 2.404  1.789  -0.585 HOAD E5E 19 
E5E HAH  H8  H 0 1 N N N -15.461 2.180 -27.649 2.470  0.456  1.514  HAH  E5E 20 
E5E HAHA H9  H 0 0 N N N -15.023 3.823 -27.069 2.171  -1.291 1.354  HAHA E5E 21 
E5E HNAA H10 H 0 0 N N N -17.368 3.391 -26.857 4.169  -1.447 0.063  HNAA E5E 22 
E5E HNAB H11 H 0 0 N N N -17.123 4.597 -27.930 4.446  0.170  0.211  HNAB E5E 23 
E5E HNAC H12 H 0 0 N N N -17.521 3.104 -28.458 4.496  -0.800 1.542  HNAC E5E 24 
# 
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 
E5E OAD CAL  SING N N 1  
E5E CAL CAK  SING N N 2  
E5E CAL CAH  SING N N 3  
E5E CAK CAF  DOUB Y N 4  
E5E CAK CAG  SING Y N 5  
E5E CAF CAE  SING Y N 6  
E5E CAG CAJ  DOUB Y N 7  
E5E CAE CAI  DOUB Y N 8  
E5E CAJ CAI  SING Y N 9  
E5E CAJ OAC  SING N N 10 
E5E CAI OAB  SING N N 11 
E5E CAH NAA  SING N N 12 
E5E OAC HOAC SING N N 13 
E5E CAG HAG  SING N N 14 
E5E OAB HOAB SING N N 15 
E5E CAE HAE  SING N N 16 
E5E CAF HAF  SING N N 17 
E5E CAL HAL  SING N N 18 
E5E OAD HOAD SING N N 19 
E5E CAH HAH  SING N N 20 
E5E CAH HAHA SING N N 21 
E5E NAA HNAA SING N N 22 
E5E NAA HNAB SING N N 23 
E5E NAA HNAC SING N N 24 
# 
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 
E5E InChI            InChI                1.03  "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1" 
E5E InChIKey         InChI                1.03  SFLSHLFXELFNJZ-QMMMGPOBSA-O                                                         
E5E SMILES_CANONICAL CACTVS               3.385 "[NH3+]C[C@H](O)c1ccc(O)c(O)c1"                                                     
E5E SMILES           CACTVS               3.385 "[NH3+]C[CH](O)c1ccc(O)c(O)c1"                                                      
E5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[C@H](C[NH3+])O)O)O"                                                     
E5E SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(C[NH3+])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 
E5E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E5E "Create component" 2018-02-19 EBI  
E5E "Initial release"  2018-02-28 RCSB 
# 
