data_ALE
#

_chem_comp.id                                   ALE
_chem_comp.name                                 L-EPINEPHRINE
_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                        ADRENALINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2021-03-01
_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                    ALE
_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       4A7U
_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
ALE  C1    C1    C  0  1  Y  N  N   3.555  -1.047  34.940  -0.054   0.200   0.383  C1    ALE   1  
ALE  C2    C2    C  0  1  Y  N  N   4.596  -1.043  34.001   0.791  -0.870   0.613  C2    ALE   2  
ALE  C3    C3    C  0  1  Y  N  N   5.302  -2.206  33.711   2.124  -0.793   0.243  C3    ALE   3  
ALE  C4    C4    C  0  1  Y  N  N   5.004  -3.396  34.378   2.609   0.364  -0.359  C4    ALE   4  
ALE  C5    C5    C  0  1  Y  N  N   3.961  -3.413  35.310   1.758   1.433  -0.586  C5    ALE   5  
ALE  C6    C6    C  0  1  Y  N  N   3.246  -2.248  35.606   0.429   1.349  -0.215  C6    ALE   6  
ALE  O1    O1    O  0  1  N  N  N   6.341  -2.153  32.851   2.955  -1.845   0.469  O1    ALE   7  
ALE  O2    O2    O  0  1  N  N  N   5.737  -4.490  34.045   3.917   0.445  -0.724  O2    ALE   8  
ALE  O3    O3    O  0  1  N  N  N   3.695   1.260  35.420  -1.956   1.394   1.224  O3    ALE   9  
ALE  C9    C9    C  0  1  N  N  N  -0.074   1.736  33.601  -4.583  -0.845  -1.170  C9    ALE  10  
ALE  N1    N1    N  0  1  N  N  N   0.970   1.542  34.601  -3.751  -0.419  -0.036  N1    ALE  11  
ALE  C8    C8    C  0  1  N  N  N   1.809   0.454  34.116  -2.337  -0.333  -0.424  C8    ALE  12  
ALE  C7    C7    C  0  1  N  N  R   2.822   0.133  35.233  -1.505   0.112   0.780  C7    ALE  13  
ALE  H2    H2    H  0  1  N  N  N   4.853  -0.124  33.496   0.411  -1.767   1.081  H2    ALE  14  
ALE  H6    H6    H  0  1  N  N  N   2.458  -2.270  36.344  -0.234   2.183  -0.393  H6    ALE  15  
ALE  H7    H7    H  0  1  N  N  N   2.249  -0.025  36.159  -1.617  -0.612   1.587  H7    ALE  16  
ALE  H1    H1    H  0  1  N  N  N   6.719  -3.020  32.756   2.995  -2.479  -0.261  H1    ALE  17  
ALE  H5    H5    H  0  1  N  N  N   3.705  -4.337  35.807   2.133   2.332  -1.053  H5    ALE  18  
ALE  HA    HA    H  0  1  N  N  N   5.447  -5.234  34.559   4.094   0.139  -1.624  HA    ALE  19  
ALE  H3    H3    H  0  1  N  N  N   3.178   2.033  35.614  -1.885   2.089   0.555  H3    ALE  20  
ALE  H91C  H91C  H  0  0  N  N  N  -0.740   2.551  33.919  -4.254  -1.826  -1.514  H91C  ALE  21  
ALE  H92C  H92C  H  0  0  N  N  N   0.386   1.994  32.636  -5.625  -0.900  -0.856  H92C  ALE  22  
ALE  H93C  H93C  H  0  0  N  N  N  -0.655   0.808  33.493  -4.486  -0.124  -1.983  H93C  ALE  23  
ALE  HB    HB    H  0  1  N  N  N   1.511   2.377  34.702  -4.077   0.458   0.341  HB    ALE  24  
ALE  H81C  H81C  H  0  0  N  N  N   1.192  -0.431  33.900  -1.993  -1.310  -0.762  H81C  ALE  25  
ALE  H82C  H82C  H  0  0  N  N  N   2.339   0.764  33.203  -2.224   0.391  -1.231  H82C  ALE  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
ALE  C1  C2    SING  Y  N   1  
ALE  C1  C6    DOUB  Y  N   2  
ALE  C1  C7    SING  N  N   3  
ALE  C2  C3    DOUB  Y  N   4  
ALE  C3  C4    SING  Y  N   5  
ALE  C3  O1    SING  N  N   6  
ALE  C4  C5    DOUB  Y  N   7  
ALE  C4  O2    SING  N  N   8  
ALE  C5  C6    SING  Y  N   9  
ALE  O3  C7    SING  N  N  10  
ALE  C9  N1    SING  N  N  11  
ALE  N1  C8    SING  N  N  12  
ALE  C8  C7    SING  N  N  13  
ALE  C2  H2    SING  N  N  14  
ALE  C6  H6    SING  N  N  15  
ALE  C7  H7    SING  N  N  16  
ALE  O1  H1    SING  N  N  17  
ALE  C5  H5    SING  N  N  18  
ALE  O2  HA    SING  N  N  19  
ALE  O3  H3    SING  N  N  20  
ALE  C9  H91C  SING  N  N  21  
ALE  C9  H92C  SING  N  N  22  
ALE  C9  H93C  SING  N  N  23  
ALE  N1  HB    SING  N  N  24  
ALE  C8  H81C  SING  N  N  25  
ALE  C8  H82C  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
ALE  SMILES            ACDLabs               12.01  "Oc1ccc(cc1O)C(O)CNC"  
ALE  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-/m0/s1"  
ALE  InChIKey          InChI                 1.03   UCTWMZQNUQWSLP-VIFPVBQESA-N  
ALE  SMILES_CANONICAL  CACTVS                3.370  "CNC[C@H](O)c1ccc(O)c(O)c1"  
ALE  SMILES            CACTVS                3.370  "CNC[CH](O)c1ccc(O)c(O)c1"  
ALE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CNC[C@@H](c1ccc(c(c1)O)O)O"  
ALE  SMILES            "OpenEye OEToolkits"  1.7.6  "CNCC(c1ccc(c(c1)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          ALE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.7.6
_pdbx_chem_comp_identifier.identifier       "4-[(1R)-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
ALE  "Create component"    1999-07-08  EBI   
ALE  "Modify descriptor"   2011-06-04  RCSB  
ALE  "Other modification"  2012-11-19  EBI   
ALE  "Other modification"  2014-04-14  EBI   
ALE  "Other modification"  2018-07-25  EBI   
ALE  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ALE
_pdbx_chem_comp_synonyms.name        ADRENALINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
