data_HJ1
#

_chem_comp.id                                   HJ1
_chem_comp.name                                 "N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H16 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        beta-alanyl-dopamine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-03
_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                       224.256
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HJ1
_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       6DYS
_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
HJ1  C02  C1   C  0  1  N  N  N  -1.224  -6.222   -7.660  -5.610   0.234  -0.649  C02  HJ1   1  
HJ1  C03  C2   C  0  1  N  N  N  -1.674  -4.879   -8.221  -4.594  -0.047   0.460  C03  HJ1   2  
HJ1  C04  C3   C  0  1  N  N  N  -2.807  -5.082   -9.283  -3.200   0.003  -0.112  C04  HJ1   3  
HJ1  C07  C4   C  0  1  N  N  N  -4.172  -3.171   -8.274  -0.782  -0.167   0.131  C07  HJ1   4  
HJ1  C08  C5   C  0  1  N  N  N  -4.196  -1.772   -8.987   0.235  -0.448   1.239  C08  HJ1   5  
HJ1  C09  C6   C  0  1  Y  N  N  -5.495  -1.469   -9.605   1.628  -0.398   0.668  C09  HJ1   6  
HJ1  C10  C7   C  0  1  Y  N  N  -5.546  -0.801  -10.840   2.206  -1.546   0.157  C10  HJ1   7  
HJ1  C11  C8   C  0  1  Y  N  N  -6.787  -0.506  -11.437   3.484  -1.505  -0.369  C11  HJ1   8  
HJ1  C12  C9   C  0  1  Y  N  N  -7.956  -0.879  -10.805   4.189  -0.312  -0.385  C12  HJ1   9  
HJ1  C14  C10  C  0  1  Y  N  N  -7.901  -1.551   -9.569   3.607   0.843   0.129  C14  HJ1  10  
HJ1  C16  C11  C  0  1  Y  N  N  -6.661  -1.843   -8.976   2.324   0.796   0.650  C16  HJ1  11  
HJ1  N01  N1   N  0  1  N  N  N   0.203  -6.199   -7.315  -6.969   0.185  -0.091  N01  HJ1  12  
HJ1  N06  N2   N  0  1  N  N  N  -4.006  -4.229   -9.273  -2.136  -0.216   0.686  N06  HJ1  13  
HJ1  O05  O1   O  0  1  N  N  N  -2.704  -5.913  -10.083  -3.036   0.240  -1.290  O05  HJ1  14  
HJ1  O13  O2   O  0  1  N  N  N  -9.230  -0.582  -11.411   5.446  -0.270  -0.901  O13  HJ1  15  
HJ1  O15  O3   O  0  1  N  N  N  -9.189  -1.962   -8.874   4.295   2.016   0.116  O15  HJ1  16  
HJ1  H1   H1   H  0  1  N  N  N  -1.809  -6.448   -6.756  -5.425   1.223  -1.069  H1   HJ1  17  
HJ1  H2   H2   H  0  1  N  N  N  -1.399  -7.003   -8.414  -5.511  -0.518  -1.431  H2   HJ1  18  
HJ1  H3   H3   H  0  1  N  N  N  -0.817  -4.379   -8.696  -4.693   0.705   1.243  H3   HJ1  19  
HJ1  H4   H4   H  0  1  N  N  N  -2.054  -4.253   -7.401  -4.779  -1.036   0.880  H4   HJ1  20  
HJ1  H5   H5   H  0  1  N  N  N  -5.118  -3.323   -7.734  -0.597   0.822  -0.290  H5   HJ1  21  
HJ1  H6   H6   H  0  1  N  N  N  -3.334  -3.205   -7.562  -0.683  -0.919  -0.652  H6   HJ1  22  
HJ1  H7   H7   H  0  1  N  N  N  -3.424  -1.764   -9.770   0.136   0.304   2.022  H7   HJ1  23  
HJ1  H8   H8   H  0  1  N  N  N  -3.971  -0.994   -8.242   0.050  -1.437   1.660  H8   HJ1  24  
HJ1  H9   H9   H  0  1  N  N  N  -4.630  -0.513  -11.334   1.657  -2.476   0.169  H9   HJ1  25  
HJ1  H10  H10  H  0  1  N  N  N  -6.824   0.010  -12.385   3.933  -2.403  -0.766  H10  HJ1  26  
HJ1  H11  H11  H  0  1  N  N  N  -6.623  -2.360   -8.028   1.869   1.692   1.046  H11  HJ1  27  
HJ1  H12  H12  H  0  1  N  N  N   0.473  -7.090   -6.950  -7.066   0.829   0.680  H12  HJ1  28  
HJ1  H13  H13  H  0  1  N  N  N   0.741  -5.998   -8.134  -7.659   0.368  -0.804  H13  HJ1  29  
HJ1  H15  H15  H  0  1  N  N  N  -4.719  -4.374   -9.959  -2.268  -0.405   1.628  H15  HJ1  30  
HJ1  H16  H16  H  0  1  N  N  N  -9.929  -0.903  -10.853   5.477  -0.072  -1.847  H16  HJ1  31  
HJ1  H17  H17  H  0  1  N  N  N  -8.982  -2.402   -8.058   4.160   2.542  -0.684  H17  HJ1  32  
#   #
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
HJ1  C11  C10  DOUB  Y  N   1  
HJ1  C11  C12  SING  Y  N   2  
HJ1  O13  C12  SING  N  N   3  
HJ1  C10  C09  SING  Y  N   4  
HJ1  C12  C14  DOUB  Y  N   5  
HJ1  O05  C04  DOUB  N  N   6  
HJ1  C09  C08  SING  N  N   7  
HJ1  C09  C16  DOUB  Y  N   8  
HJ1  C14  C16  SING  Y  N   9  
HJ1  C14  O15  SING  N  N  10  
HJ1  C04  N06  SING  N  N  11  
HJ1  C04  C03  SING  N  N  12  
HJ1  N06  C07  SING  N  N  13  
HJ1  C08  C07  SING  N  N  14  
HJ1  C03  C02  SING  N  N  15  
HJ1  C02  N01  SING  N  N  16  
HJ1  C02  H1   SING  N  N  17  
HJ1  C02  H2   SING  N  N  18  
HJ1  C03  H3   SING  N  N  19  
HJ1  C03  H4   SING  N  N  20  
HJ1  C07  H5   SING  N  N  21  
HJ1  C07  H6   SING  N  N  22  
HJ1  C08  H7   SING  N  N  23  
HJ1  C08  H8   SING  N  N  24  
HJ1  C10  H9   SING  N  N  25  
HJ1  C11  H10  SING  N  N  26  
HJ1  C16  H11  SING  N  N  27  
HJ1  N01  H12  SING  N  N  28  
HJ1  N01  H13  SING  N  N  29  
HJ1  N06  H15  SING  N  N  30  
HJ1  O13  H16  SING  N  N  31  
HJ1  O15  H17  SING  N  N  32  
#   #
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
HJ1  SMILES            ACDLabs               12.01  "C(N)CC(NCCc1cc(c(cc1)O)O)=O"  
HJ1  InChI             InChI                 1.03   "InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)"  
HJ1  InChIKey          InChI                 1.03   KGZWXTYWZFMLSQ-UHFFFAOYSA-N  
HJ1  SMILES_CANONICAL  CACTVS                3.385  "NCCC(=O)NCCc1ccc(O)c(O)c1"  
HJ1  SMILES            CACTVS                3.385  "NCCC(=O)NCCc1ccc(O)c(O)c1"  
HJ1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1CCNC(=O)CCN)O)O"  
HJ1  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1CCNC(=O)CCN)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
HJ1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide"  
HJ1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3-azanyl-~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HJ1  "Create component"  2018-07-03  RCSB  
HJ1  "Initial release"   2019-01-30  RCSB  
HJ1  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HJ1
_pdbx_chem_comp_synonyms.name        beta-alanyl-dopamine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
