data_NY4
#

_chem_comp.id                                   NY4
_chem_comp.name                                 "N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H16 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-29
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       204.268
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY4
_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       5QRS
_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
NY4  N1   N1   N  0  1  N  N  N  23.665  4.465  23.603   4.161  -1.418   0.849  N1   NY4   1  
NY4  C4   C1   C  0  1  Y  N  N  26.185  4.845  22.443   1.971   1.444   0.482  C4   NY4   2  
NY4  C5   C2   C  0  1  Y  N  N  27.457  4.942  21.911   0.622   1.692   0.322  C5   NY4   3  
NY4  C6   C3   C  0  1  Y  N  N  27.979  6.181  21.564  -0.212   0.697  -0.169  C6   NY4   4  
NY4  C7   C4   C  0  1  N  N  N  30.101  5.281  20.632  -2.472  -0.048  -0.145  C7   NY4   5  
NY4  C8   C5   C  0  1  N  N  N  31.037  5.611  19.545  -3.932   0.187  -0.434  C8   NY4   6  
NY4  C10  C6   C  0  1  N  N  N  32.475  5.193  19.705  -4.894  -0.980  -0.203  C10  NY4   7  
NY4  C1   C7   C  0  1  N  N  N  23.770  6.802  24.392   4.665   0.067  -1.032  C1   NY4   8  
NY4  C11  C8   C  0  1  Y  N  N  27.208  7.317  21.766   0.313  -0.546  -0.498  C11  NY4   9  
NY4  C12  C9   C  0  1  Y  N  N  25.935  7.208  22.299   1.663  -0.788  -0.337  C12  NY4  10  
NY4  C2   C10  C  0  1  N  N  S  24.006  5.852  23.229   3.965  -0.060   0.322  C2   NY4  11  
NY4  C3   C11  C  0  1  Y  N  N  25.405  5.973  22.648   2.491   0.205   0.153  C3   NY4  12  
NY4  C9   C12  C  0  1  N  N  N  31.615  4.470  18.750  -4.893   0.213   0.756  C9   NY4  13  
NY4  N2   N2   N  0  1  N  N  N  29.288  6.303  21.013  -1.580   0.945  -0.331  N2   NY4  14  
NY4  O1   O1   O  0  1  N  N  N  30.067  4.173  21.153  -2.099  -1.130   0.256  O1   NY4  15  
NY4  H1   H1   H  0  1  N  N  N  22.739  4.439  23.979   3.778  -2.108   0.220  H1   NY4  16  
NY4  H2   H2   H  0  1  N  N  N  23.713  3.880  22.793   5.137  -1.597   1.032  H2   NY4  17  
NY4  H4   H4   H  0  1  N  N  N  25.792  3.874  22.704   2.622   2.219   0.859  H4   NY4  18  
NY4  H5   H5   H  0  1  N  N  N  28.048  4.050  21.765   0.216   2.659   0.580  H5   NY4  19  
NY4  H6   H6   H  0  1  N  N  N  30.858  6.548  18.997  -4.144   0.856  -1.268  H6   NY4  20  
NY4  H7   H7   H  0  1  N  N  N  32.802  4.698  20.631  -5.740  -1.077  -0.883  H7   NY4  21  
NY4  H8   H8   H  0  1  N  N  N  33.280  5.844  19.333  -4.471  -1.917   0.159  H8   NY4  22  
NY4  H9   H9   H  0  1  N  N  N  22.746  6.671  24.771   4.243  -0.657  -1.729  H9   NY4  23  
NY4  H10  H10  H  0  1  N  N  N  24.489  6.583  25.195   4.520   1.074  -1.423  H10  NY4  24  
NY4  H11  H11  H  0  1  N  N  N  23.905  7.839  24.051   5.731  -0.125  -0.910  H11  NY4  25  
NY4  H12  H12  H  0  1  N  N  N  27.602  8.289  21.507  -0.333  -1.322  -0.880  H12  NY4  26  
NY4  H13  H13  H  0  1  N  N  N  25.344  8.100  22.446   2.072  -1.754  -0.592  H13  NY4  27  
NY4  H14  H14  H  0  1  N  N  N  23.309  6.152  22.433   4.387   0.664   1.019  H14  NY4  28  
NY4  H15  H15  H  0  1  N  N  N  31.303  3.438  18.966  -4.469   0.060   1.749  H15  NY4  29  
NY4  H16  H16  H  0  1  N  N  N  31.780  4.584  17.668  -5.738   0.900   0.706  H16  NY4  30  
NY4  H17  H17  H  0  1  N  N  N  29.643  7.230  20.895  -1.886   1.832  -0.578  H17  NY4  31  
#   #
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
NY4  C9   C8   SING  N  N   1  
NY4  C9   C10  SING  N  N   2  
NY4  C8   C10  SING  N  N   3  
NY4  C8   C7   SING  N  N   4  
NY4  C7   N2   SING  N  N   5  
NY4  C7   O1   DOUB  N  N   6  
NY4  N2   C6   SING  N  N   7  
NY4  C6   C11  DOUB  Y  N   8  
NY4  C6   C5   SING  Y  N   9  
NY4  C11  C12  SING  Y  N  10  
NY4  C5   C4   DOUB  Y  N  11  
NY4  C12  C3   DOUB  Y  N  12  
NY4  C4   C3   SING  Y  N  13  
NY4  C3   C2   SING  N  N  14  
NY4  C2   N1   SING  N  N  15  
NY4  C2   C1   SING  N  N  16  
NY4  N1   H1   SING  N  N  17  
NY4  N1   H2   SING  N  N  18  
NY4  C4   H4   SING  N  N  19  
NY4  C5   H5   SING  N  N  20  
NY4  C8   H6   SING  N  N  21  
NY4  C10  H7   SING  N  N  22  
NY4  C10  H8   SING  N  N  23  
NY4  C1   H9   SING  N  N  24  
NY4  C1   H10  SING  N  N  25  
NY4  C1   H11  SING  N  N  26  
NY4  C11  H12  SING  N  N  27  
NY4  C12  H13  SING  N  N  28  
NY4  C2   H14  SING  N  N  29  
NY4  C9   H15  SING  N  N  30  
NY4  C9   H16  SING  N  N  31  
NY4  N2   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
NY4  SMILES            ACDLabs               12.01  "NC(C)c1ccc(cc1)NC(=O)C2CC2"  
NY4  InChI             InChI                 1.03   "InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m0/s1"  
NY4  InChIKey          InChI                 1.03   CELFORIQAQLUCB-QMMMGPOBSA-N  
NY4  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](N)c1ccc(NC(=O)C2CC2)cc1"  
NY4  SMILES            CACTVS                3.385  "C[CH](N)c1ccc(NC(=O)C2CC2)cc1"  
NY4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H](c1ccc(cc1)NC(=O)C2CC2)N"  
NY4  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(c1ccc(cc1)NC(=O)C2CC2)N"  
#   #
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
NY4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide"  
NY4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[4-[(1~{S})-1-azanylethyl]phenyl]cyclopropanecarboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NY4  "Create component"  2019-05-29  RCSB  
NY4  "Initial release"   2019-07-10  RCSB  
##
