data_7YP
#

_chem_comp.id                                   7YP
_chem_comp.name                                 
;(2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami
de
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H23 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-12-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       373.403
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7YP
_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       5PAK
_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
7YP  C5   C1   C  0  1  N  N  N   9.836  33.685  29.863   5.624  -0.262  -1.574  C5   7YP   1  
7YP  C6   C2   C  0  1  N  N  S   4.141  36.370  24.117  -2.790  -1.880  -0.304  C6   7YP   2  
7YP  C7   C3   C  0  1  N  N  N   5.705  38.551  29.114   0.883   3.077   1.346  C7   7YP   3  
7YP  C10  C4   C  0  1  N  N  N   7.792  36.557  25.258   0.767  -1.887   1.110  C10  7YP   4  
7YP  C15  C5   C  0  1  Y  N  N   9.336  34.384  28.613   4.354  -0.682  -0.880  C15  7YP   5  
7YP  C17  C6   C  0  1  Y  N  N   3.204  36.294  26.451  -2.511   0.099  -1.809  C17  7YP   6  
7YP  C20  C7   C  0  1  Y  N  N   0.844  36.542  26.817  -3.337   2.264  -1.192  C20  7YP   7  
7YP  C21  C8   C  0  1  Y  N  N   9.792  34.059  27.347   4.033  -2.023  -0.779  C21  7YP   8  
7YP  C22  C9   C  0  1  Y  N  N   0.641  36.692  25.457  -3.803   1.743   0.006  C22  7YP   9  
7YP  C26  C10  C  0  1  N  N  N   3.289  34.343  23.102  -4.209  -3.776   0.065  C26  7YP  10  
7YP  C1   C11  C  0  1  N  N  N   5.430  36.937  24.648  -1.615  -2.046   0.625  C1   7YP  11  
7YP  C2   C12  C  0  1  Y  N  N   7.919  36.083  27.667   2.346  -0.115   0.301  C2   7YP  12  
7YP  C3   C13  C  0  1  Y  N  N   8.353  35.756  26.405   2.029  -1.462   0.405  C3   7YP  13  
7YP  N4   N1   N  0  1  N  N  N   6.480  36.101  24.797  -0.375  -1.726   0.207  N4   7YP  14  
7YP  O8   O1   O  0  1  N  N  N   7.001  37.071  27.787   1.519   0.822   0.834  O8   7YP  15  
7YP  C9   C14  C  0  1  Y  N  N   2.996  36.447  25.092  -2.981  -0.419  -0.616  C9   7YP  16  
7YP  C11  C15  C  0  1  Y  N  N   8.405  35.398  28.767   3.515   0.273  -0.338  C11  7YP  17  
7YP  O12  O2   O  0  1  N  N  N   5.521  38.127  24.907  -1.786  -2.468   1.750  O12  7YP  18  
7YP  O13  O3   O  0  1  N  N  N   5.285  39.004  30.168  -0.095   2.588   1.870  O13  7YP  19  
7YP  C14  C16  C  0  1  Y  N  N   9.295  34.748  26.240   2.871  -2.412  -0.138  C14  7YP  20  
7YP  C16  C17  C  0  1  Y  N  N   1.717  36.636  24.592  -3.626   0.402   0.290  C16  7YP  21  
7YP  C18  C18  C  0  1  N  N  N   6.646  37.383  29.135   1.915   2.189   0.700  C18  7YP  22  
7YP  N19  N2   N  0  1  N  N  N   5.342  39.084  27.929   1.047   4.414   1.342  N19  7YP  23  
7YP  C23  C19  C  0  1  Y  N  N   2.122  36.347  27.312  -2.686   1.439  -2.098  C23  7YP  24  
7YP  O24  O4   O  0  1  N  N  N   4.368  34.990  23.786  -3.969  -2.391   0.322  O24  7YP  25  
7YP  O25  O5   O  0  1  N  N  N  -0.217  36.589  27.676  -3.510   3.582  -1.475  O25  7YP  26  
7YP  N27  N3   N  0  1  N  N  N  10.248  32.286  29.663   6.720  -0.205  -0.598  N27  7YP  27  
7YP  H1   H1   H  0  1  N  N  N  10.702  34.246  30.246   5.867  -0.984  -2.353  H1   7YP  28  
7YP  H2   H2   H  0  1  N  N  N   9.029  33.701  30.610   5.484   0.722  -2.022  H2   7YP  29  
7YP  H3   H3   H  0  1  N  N  N   3.864  36.924  23.208  -2.603  -2.428  -1.227  H3   7YP  30  
7YP  H4   H4   H  0  1  N  N  N   8.496  36.493  24.415   0.851  -2.932   1.407  H4   7YP  31  
7YP  H5   H5   H  0  1  N  N  N   7.700  37.605  25.580   0.620  -1.269   1.996  H5   7YP  32  
7YP  H6   H6   H  0  1  N  N  N   4.200  36.135  26.836  -2.004  -0.543  -2.513  H6   7YP  33  
7YP  H7   H7   H  0  1  N  N  N  10.527  33.278  27.217   4.690  -2.768  -1.203  H7   7YP  34  
7YP  H8   H8   H  0  1  N  N  N  -0.355  36.852  25.072  -4.310   2.383   0.713  H8   7YP  35  
7YP  H9   H9   H  0  1  N  N  N   3.560  33.297  22.895  -5.121  -4.088   0.575  H9   7YP  36  
7YP  H10  H10  H  0  1  N  N  N   2.387  34.371  23.731  -4.322  -3.933  -1.008  H10  7YP  37  
7YP  H11  H11  H  0  1  N  N  N   3.091  34.865  22.154  -3.369  -4.365   0.432  H11  7YP  38  
7YP  H12  H12  H  0  1  N  N  N   6.356  35.132  24.584  -0.238  -1.388  -0.692  H12  7YP  39  
7YP  H13  H13  H  0  1  N  N  N   8.055  35.657  29.755   3.768   1.320  -0.413  H13  7YP  40  
7YP  H14  H14  H  0  1  N  N  N   9.644  34.496  25.250   2.625  -3.461  -0.057  H14  7YP  41  
7YP  H15  H15  H  0  1  N  N  N   1.562  36.739  23.528  -3.992  -0.004   1.221  H15  7YP  42  
7YP  H16  H16  H  0  1  N  N  N   6.153  36.516  29.600   2.000   2.440  -0.358  H16  7YP  43  
7YP  H17  H17  H  0  1  N  N  N   7.549  37.643  29.707   2.879   2.338   1.187  H17  7YP  44  
7YP  H18  H18  H  0  1  N  N  N   4.718  39.865  27.902   1.829   4.806   0.922  H18  7YP  45  
7YP  H19  H19  H  0  1  N  N  N   5.697  38.698  27.077   0.383   4.986   1.758  H19  7YP  46  
7YP  H20  H20  H  0  1  N  N  N   2.275  36.236  28.375  -2.315   1.844  -3.028  H20  7YP  47  
7YP  H21  H21  H  0  1  N  N  N   0.091  36.470  28.567  -4.332   3.779  -1.944  H21  7YP  48  
7YP  H22  H22  H  0  1  N  N  N  10.562  31.903  30.532   7.583   0.074  -1.040  H22  7YP  49  
7YP  H23  H23  H  0  1  N  N  N   9.471  31.755  29.326   6.490   0.409   0.168  H23  7YP  50  
#   #
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
7YP  C26  O24  SING  N  N   1  
7YP  O24  C6   SING  N  N   2  
7YP  C6   C1   SING  N  N   3  
7YP  C6   C9   SING  N  N   4  
7YP  C16  C9   DOUB  Y  N   5  
7YP  C16  C22  SING  Y  N   6  
7YP  C1   N4   SING  N  N   7  
7YP  C1   O12  DOUB  N  N   8  
7YP  N4   C10  SING  N  N   9  
7YP  C9   C17  SING  Y  N  10  
7YP  C10  C3   SING  N  N  11  
7YP  C22  C20  DOUB  Y  N  12  
7YP  C14  C3   DOUB  Y  N  13  
7YP  C14  C21  SING  Y  N  14  
7YP  C3   C2   SING  Y  N  15  
7YP  C17  C23  DOUB  Y  N  16  
7YP  C20  C23  SING  Y  N  17  
7YP  C20  O25  SING  N  N  18  
7YP  C21  C15  DOUB  Y  N  19  
7YP  C2   O8   SING  N  N  20  
7YP  C2   C11  DOUB  Y  N  21  
7YP  O8   C18  SING  N  N  22  
7YP  N19  C7   SING  N  N  23  
7YP  C15  C11  SING  Y  N  24  
7YP  C15  C5   SING  N  N  25  
7YP  C7   C18  SING  N  N  26  
7YP  C7   O13  DOUB  N  N  27  
7YP  N27  C5   SING  N  N  28  
7YP  C5   H1   SING  N  N  29  
7YP  C5   H2   SING  N  N  30  
7YP  C6   H3   SING  N  N  31  
7YP  C10  H4   SING  N  N  32  
7YP  C10  H5   SING  N  N  33  
7YP  C17  H6   SING  N  N  34  
7YP  C21  H7   SING  N  N  35  
7YP  C22  H8   SING  N  N  36  
7YP  C26  H9   SING  N  N  37  
7YP  C26  H10  SING  N  N  38  
7YP  C26  H11  SING  N  N  39  
7YP  N4   H12  SING  N  N  40  
7YP  C11  H13  SING  N  N  41  
7YP  C14  H14  SING  N  N  42  
7YP  C16  H15  SING  N  N  43  
7YP  C18  H16  SING  N  N  44  
7YP  C18  H17  SING  N  N  45  
7YP  N19  H18  SING  N  N  46  
7YP  N19  H19  SING  N  N  47  
7YP  C23  H20  SING  N  N  48  
7YP  O25  H21  SING  N  N  49  
7YP  N27  H22  SING  N  N  50  
7YP  N27  H23  SING  N  N  51  
#   #
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
7YP  InChI             InChI                 1.03   "InChI=1S/C19H23N3O5/c1-26-18(13-4-6-15(23)7-5-13)19(25)22-10-14-3-2-12(9-20)8-16(14)27-11-17(21)24/h2-8,18,23H,9-11,20H2,1H3,(H2,21,24)(H,22,25)/t18-/m0/s1"  
7YP  InChIKey          InChI                 1.03   ZCVNZLWWFYCDGA-SFHVURJKSA-N  
7YP  SMILES_CANONICAL  CACTVS                3.385  "CO[C@H](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2"  
7YP  SMILES            CACTVS                3.385  "CO[CH](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2"  
7YP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CO[C@@H](c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN"  
7YP  SMILES            "OpenEye OEToolkits"  2.0.6  "COC(c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN"  
#
_pdbx_chem_comp_identifier.comp_id          7YP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7YP  "Create component"  2016-12-13  RCSB  
7YP  "Initial release"   2017-06-21  RCSB  
7YP  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7YP
_pdbx_chem_comp_synonyms.name        "N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
