data_T9J
#

_chem_comp.id                                   T9J
_chem_comp.name                                 "Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H15 Br N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-18
_chem_comp.pdbx_modified_date                   2020-04-10
_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                       339.185
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9J
_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       5RG1
_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
T9J  N1   N1   N   0  1  N  N  N   7.991   2.594  22.440   2.395  -1.627   0.920  N1   T9J   1  
T9J  C4   C1   C   0  1  N  N  N   6.526   0.583  22.515   1.760   0.009  -0.783  C4   T9J   2  
T9J  C5   C2   C   0  1  Y  N  N   6.273   0.626  21.028   2.931   0.903  -0.470  C5   T9J   3  
T9J  C6   C3   C   0  1  Y  N  N   5.386   1.538  20.475   4.221   0.418  -0.586  C6   T9J   4  
T9J  C7   C4   C   0  1  Y  N  N   5.174   1.599  19.108   5.296   1.235  -0.300  C7   T9J   5  
T9J  C8   C5   C   0  1  Y  N  N   5.863   0.737  18.273   5.082   2.545   0.106  C8   T9J   6  
T9J  C10  C6   C   0  1  Y  N  N   6.951  -0.224  20.169   2.715   2.210  -0.072  C10  T9J   7  
T9J  C13  C7   C   0  1  N  N  N  11.351  -1.592  22.376  -3.507  -0.803  -0.056  C13  T9J   8  
T9J  C1   C8   C   0  1  N  N  N   7.712   4.976  22.568   3.916  -3.542   0.551  C1   T9J   9  
T9J  C11  C9   C   0  1  N  N  N   9.043   0.453  22.330   0.079  -1.525   0.203  C11  T9J  10  
T9J  C12  C10  C   0  1  N  N  N   9.980  -1.728  21.882  -2.334  -1.692  -0.092  C12  T9J  11  
T9J  C14  C11  C   0  1  N  N  N  12.458  -1.642  22.833  -4.442  -0.094  -0.027  C14  T9J  12  
T9J  C2   C12  C   0  1  N  N  N   7.281   3.596  22.950   2.815  -2.615   0.105  C2   T9J  13  
T9J  C3   C13  C   0  1  N  N  S   7.866   1.223  22.914   1.325  -0.726   0.486  C3   T9J  14  
T9J  C9   C14  C   0  1  Y  N  N   6.755  -0.172  18.802   3.788   3.030   0.222  C9   T9J  15  
T9J  N2   N2   N   0  1  N  N  N   9.096  -0.844  22.611  -1.123  -0.915   0.184  N2   T9J  16  
T9J  O1   O1   O   0  1  N  N  N   6.307   3.385  23.664   2.307  -2.758  -0.987  O1   T9J  17  
T9J  O2   O2   O   0  1  N  N  N   5.702   0.784  16.930   6.139   3.351   0.389  O2   T9J  18  
T9J  O3   O3   O   0  1  N  N  N   9.866   1.017  21.611   0.158  -2.717  -0.009  O3   T9J  19  
T9J  BR1  BR1  BR  0  0  N  N  N  14.180  -1.925  23.660  -5.955   1.054   0.020  BR1  T9J  20  
T9J  H4   H1   H   0  1  N  N  N   8.636   2.790  21.702   2.799  -1.515   1.795  H4   T9J  21  
T9J  H7   H2   H   0  1  N  N  N   6.529  -0.468  22.840   0.932   0.612  -1.156  H7   T9J  22  
T9J  H6   H3   H   0  1  N  N  N   5.714   1.122  23.025   2.050  -0.718  -1.542  H6   T9J  23  
T9J  H8   H4   H   0  1  N  N  N   4.850   2.214  21.124   4.387  -0.602  -0.901  H8   T9J  24  
T9J  H9   H5   H   0  1  N  N  N   4.476   2.314  18.697   6.303   0.855  -0.390  H9   T9J  25  
T9J  H11  H6   H   0  1  N  N  N   7.647  -0.942  20.576   1.707   2.588   0.014  H11  T9J  26  
T9J  H2   H7   H   0  1  N  N  N   7.032   5.712  23.021   4.118  -4.271  -0.234  H2   T9J  27  
T9J  H1   H8   H   0  1  N  N  N   8.736   5.153  22.928   4.819  -2.965   0.752  H1   T9J  28  
T9J  H3   H9   H   0  1  N  N  N   7.686   5.078  21.473   3.608  -4.062   1.459  H3   T9J  29  
T9J  H14  H10  H   0  1  N  N  N   9.647  -2.768  22.017  -2.445  -2.472   0.662  H14  T9J  30  
T9J  H15  H11  H   0  1  N  N  N   9.952  -1.470  20.813  -2.255  -2.150  -1.078  H15  T9J  31  
T9J  H5   H13  H   0  1  N  N  N   7.946   1.206  24.011   1.119  -0.000   1.274  H5   T9J  32  
T9J  H10  H14  H   0  1  N  N  N   7.298  -0.841  18.151   3.618   4.049   0.537  H10  T9J  33  
T9J  H13  H15  H   0  1  N  N  N   8.517  -1.215  23.337  -1.186   0.038   0.353  H13  T9J  34  
T9J  H12  H16  H   0  1  N  N  N   6.250   0.124  16.522   6.469   3.849  -0.372  H12  T9J  35  
#   #
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
T9J  C1   C2   SING  N  N   1  
T9J  C2   O1   DOUB  N  N   2  
T9J  C2   N1   SING  N  N   3  
T9J  N1   C3   SING  N  N   4  
T9J  C3   C4   SING  N  N   5  
T9J  C4   C5   SING  N  N   6  
T9J  C5   C6   DOUB  Y  N   7  
T9J  C6   C7   SING  Y  N   8  
T9J  C7   C8   DOUB  Y  N   9  
T9J  C8   C9   SING  Y  N  10  
T9J  C9   C10  DOUB  Y  N  11  
T9J  C8   O2   SING  N  N  12  
T9J  C3   C11  SING  N  N  13  
T9J  C11  O3   DOUB  N  N  14  
T9J  C11  N2   SING  N  N  15  
T9J  N2   C12  SING  N  N  16  
T9J  C12  C13  SING  N  N  17  
T9J  C13  C14  TRIP  N  N  18  
T9J  C5   C10  SING  Y  N  19  
T9J  N1   H4   SING  N  N  20  
T9J  C4   H7   SING  N  N  21  
T9J  C4   H6   SING  N  N  22  
T9J  C6   H8   SING  N  N  23  
T9J  C7   H9   SING  N  N  24  
T9J  C10  H11  SING  N  N  25  
T9J  C1   H2   SING  N  N  26  
T9J  C1   H1   SING  N  N  27  
T9J  C1   H3   SING  N  N  28  
T9J  C12  H14  SING  N  N  29  
T9J  C12  H15  SING  N  N  30  
T9J  C3   H5   SING  N  N  31  
T9J  C9   H10  SING  N  N  32  
T9J  N2   H13  SING  N  N  33  
T9J  O2   H12  SING  N  N  34  
T9J  C14  BR1  SING  N  N  35  
#   #
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
T9J  SMILES            ACDLabs               12.01  "N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O"  
T9J  InChI             InChI                 1.03   "InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1"  
T9J  InChIKey          InChI                 1.03   NITJFOXRSHCWBE-ZDUSSCGKSA-N  
T9J  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr"  
T9J  SMILES            CACTVS                3.385  "CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr"  
T9J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr"  
T9J  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr"  
#   #
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
T9J  "SYSTEMATIC NAME"  ACDLabs               12.01  "Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide"  
T9J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-(4-hydroxyphenyl)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
T9J  "Create component"  2020-03-18  RCSB  
T9J  "Initial release"   2020-04-15  RCSB  
##
