data_NY3
#

_chem_comp.id                                   NY3
_chem_comp.name                                 "2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H30 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-09
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       474.552
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY3
_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       7LMN
_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
NY3  O3   O1   O  0  1  N  N  N   6.155  -19.077  -37.469   -2.029  -2.416  -0.746  O3   NY3   1  
NY3  C9   C1   C  0  1  N  N  N   5.183  -18.870  -36.771   -2.818  -1.489  -0.697  C9   NY3   2  
NY3  O    O2   O  0  1  N  N  N   4.128  -19.725  -36.955   -4.094  -1.735  -0.363  O    NY3   3  
NY3  C8   C2   C  0  1  Y  N  N   2.921  -19.533  -36.346   -5.008  -0.743  -0.294  C8   NY3   4  
NY3  C26  C3   C  0  1  Y  N  N   1.955  -20.495  -36.605   -6.322  -1.013   0.051  C26  NY3   5  
NY3  C4   C4   C  0  1  Y  N  N   0.702  -20.419  -35.983   -7.245   0.021   0.116  C4   NY3   6  
NY3  N    N1   N  0  1  N  N  N  -0.334  -21.372  -36.273   -8.565  -0.252   0.463  N    NY3   7  
NY3  C2   C5   C  0  1  N  N  N  -1.719  -21.258  -35.687   -9.543   0.836   0.532  C2   NY3   8  
NY3  C3   C6   C  0  1  N  N  N  -1.815  -22.007  -34.409  -10.208   1.012  -0.834  C3   NY3   9  
NY3  C1   C7   C  0  1  N  N  N  -0.132  -22.478  -37.201   -8.975  -1.626   0.759  C1   NY3  10  
NY3  C    C8   C  0  1  N  N  N   0.717  -23.560  -36.619   -8.794  -1.902   2.253  C    NY3  11  
NY3  C10  C9   C  0  1  N  N  N   5.000  -17.735  -35.828   -2.365  -0.186  -0.987  C10  NY3  12  
NY3  C24  C10  C  0  1  N  N  N   3.802  -17.507  -35.203   -3.234   0.858  -0.936  C24  NY3  13  
NY3  C25  C11  C  0  1  N  N  N   3.560  -16.362  -34.259   -2.776   2.261  -1.242  C25  NY3  14  
NY3  C7   C12  C  0  1  Y  N  N   2.700  -18.449  -35.481   -4.626   0.583  -0.577  C7   NY3  15  
NY3  C6   C13  C  0  1  Y  N  N   1.437  -18.361  -34.891   -5.569   1.615  -0.507  C6   NY3  16  
NY3  C5   C14  C  0  1  Y  N  N   0.469  -19.336  -35.110   -6.859   1.332  -0.165  C5   NY3  17  
NY3  C11  C15  C  0  1  N  N  N   6.216  -16.886  -35.581   -0.922   0.049  -1.352  C11  NY3  18  
NY3  C12  C16  C  0  1  N  N  N   6.105  -15.723  -36.538   -0.092   0.204  -0.075  C12  NY3  19  
NY3  O1   O3   O  0  1  N  N  N   6.157  -16.272  -37.874    1.298   0.430  -0.427  O1   NY3  20  
NY3  C13  C17  C  0  1  N  N  N   5.922  -15.437  -38.926    2.168   0.588   0.589  C13  NY3  21  
NY3  O2   O4   O  0  1  N  N  N   5.503  -14.309  -38.834    1.775   0.537   1.738  O2   NY3  22  
NY3  N1   N2   N  0  1  N  N  N   6.136  -16.067  -40.088    3.473   0.801   0.332  N1   NY3  23  
NY3  C14  C18  C  0  1  N  N  N   6.525  -17.468  -40.175    4.419   0.973   1.437  C14  NY3  24  
NY3  C15  C19  C  0  1  Y  N  N   7.260  -17.783  -41.451    5.803   1.196   0.884  C15  NY3  25  
NY3  C23  C20  C  0  1  Y  N  N   8.606  -17.471  -41.612    6.241   2.480   0.615  C23  NY3  26  
NY3  C22  C21  C  0  1  Y  N  N   9.247  -17.717  -42.811    7.509   2.693   0.107  C22  NY3  27  
NY3  C21  C22  C  0  1  Y  N  N   8.549  -18.284  -43.862    8.347   1.624  -0.135  C21  NY3  28  
NY3  C17  C23  C  0  1  Y  N  N   7.197  -18.588  -43.725    7.912   0.326   0.134  C17  NY3  29  
NY3  C16  C24  C  0  1  Y  N  N   6.567  -18.349  -42.510    6.633   0.118   0.652  C16  NY3  30  
NY3  C18  C25  C  0  1  Y  N  N   6.415  -19.078  -44.869    8.806  -0.825  -0.122  C18  NY3  31  
NY3  N3   N3   N  0  1  Y  N  N   6.676  -18.664  -46.164   10.087  -0.777  -0.623  N3   NY3  32  
NY3  C20  C26  C  0  1  Y  N  N   5.763  -19.268  -46.911   10.532  -2.051  -0.696  C20  NY3  33  
NY3  N2   N4   N  0  1  Y  N  N   4.942  -20.038  -46.178    9.594  -2.854  -0.270  N2   NY3  34  
NY3  C19  C27  C  0  1  Y  N  N   5.342  -19.926  -44.876    8.524  -2.138   0.095  C19  NY3  35  
NY3  H1   H1   H  0  1  N  N  N   2.170  -21.304  -37.288   -6.627  -2.026   0.270  H1   NY3  36  
NY3  H2   H2   H  0  1  N  N  N  -1.946  -20.198  -35.501  -10.302   0.596   1.277  H2   NY3  37  
NY3  H3   H3   H  0  1  N  N  N  -2.448  -21.669  -36.401   -9.039   1.761   0.813  H3   NY3  38  
NY3  H4   H4   H  0  1  N  N  N  -2.832  -21.909  -34.002  -10.936   1.822  -0.783  H4   NY3  39  
NY3  H5   H5   H  0  1  N  N  N  -1.593  -23.069  -34.589   -9.450   1.253  -1.579  H5   NY3  40  
NY3  H6   H6   H  0  1  N  N  N  -1.091  -21.598  -33.689  -10.712   0.088  -1.115  H6   NY3  41  
NY3  H7   H7   H  0  1  N  N  N   0.358  -22.094  -38.108  -10.023  -1.758   0.489  H7   NY3  42  
NY3  H8   H8   H  0  1  N  N  N  -1.112  -22.901  -37.465   -8.362  -2.320   0.184  H8   NY3  43  
NY3  H9   H9   H  0  1  N  N  N   0.839  -24.368  -37.356   -9.100  -2.925   2.473  H9   NY3  44  
NY3  H10  H10  H  0  1  N  N  N   1.704  -23.151  -36.357   -7.746  -1.770   2.522  H10  NY3  45  
NY3  H11  H11  H  0  1  N  N  N   0.234  -23.959  -35.715   -9.407  -1.208   2.828  H11  NY3  46  
NY3  H12  H12  H  0  1  N  N  N   2.523  -16.400  -33.893   -2.894   2.457  -2.307  H12  NY3  47  
NY3  H13  H13  H  0  1  N  N  N   4.252  -16.437  -33.407   -3.376   2.971  -0.673  H13  NY3  48  
NY3  H14  H14  H  0  1  N  N  N   3.728  -15.411  -34.786   -1.727   2.369  -0.966  H14  NY3  49  
NY3  H15  H15  H  0  1  N  N  N   1.208  -17.520  -34.253   -5.277   2.632  -0.723  H15  NY3  50  
NY3  H16  H16  H  0  1  N  N  N  -0.481  -19.262  -34.601   -7.587   2.129  -0.111  H16  NY3  51  
NY3  H17  H17  H  0  1  N  N  N   7.132  -17.461  -35.781   -0.550  -0.799  -1.926  H17  NY3  52  
NY3  H18  H18  H  0  1  N  N  N   6.228  -16.527  -34.541   -0.842   0.957  -1.949  H18  NY3  53  
NY3  H19  H19  H  0  1  N  N  N   6.941  -15.025  -36.383   -0.465   1.051   0.500  H19  NY3  54  
NY3  H20  H20  H  0  1  N  N  N   5.153  -15.195  -36.383   -0.173  -0.704   0.522  H20  NY3  55  
NY3  H21  H21  H  0  1  N  N  N   6.023  -15.551  -40.937    3.786   0.841  -0.585  H21  NY3  56  
NY3  H22  H22  H  0  1  N  N  N   5.619  -18.090  -40.127    4.125   1.834   2.037  H22  NY3  57  
NY3  H23  H23  H  0  1  N  N  N   7.179  -17.706  -39.323    4.416   0.078   2.060  H23  NY3  58  
NY3  H24  H24  H  0  1  N  N  N   9.155  -17.032  -40.792    5.589   3.321   0.803  H24  NY3  59  
NY3  H25  H25  H  0  1  N  N  N  10.291  -17.467  -42.927    7.845   3.698  -0.101  H25  NY3  60  
NY3  H26  H26  H  0  1  N  N  N   9.055  -18.492  -44.793    9.336   1.791  -0.535  H26  NY3  61  
NY3  H27  H27  H  0  1  N  N  N   5.525  -18.607  -42.389    6.291  -0.884   0.863  H27  NY3  62  
NY3  H28  H28  H  0  1  N  N  N   7.398  -18.043  -46.470   10.578   0.020  -0.875  H28  NY3  63  
NY3  H29  H29  H  0  1  N  N  N   5.688  -19.155  -47.982   11.504  -2.356  -1.054  H29  NY3  64  
NY3  H31  H31  H  0  1  N  N  N   4.898  -20.412  -44.020    7.599  -2.534   0.487  H31  NY3  65  
#   #
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
NY3  C20  N2   DOUB  Y  N   1  
NY3  C20  N3   SING  Y  N   2  
NY3  N2   C19  SING  Y  N   3  
NY3  N3   C18  SING  Y  N   4  
NY3  C19  C18  DOUB  Y  N   5  
NY3  C18  C17  SING  N  N   6  
NY3  C21  C17  DOUB  Y  N   7  
NY3  C21  C22  SING  Y  N   8  
NY3  C17  C16  SING  Y  N   9  
NY3  C22  C23  DOUB  Y  N  10  
NY3  C16  C15  DOUB  Y  N  11  
NY3  C23  C15  SING  Y  N  12  
NY3  C15  C14  SING  N  N  13  
NY3  C14  N1   SING  N  N  14  
NY3  N1   C13  SING  N  N  15  
NY3  C13  O2   DOUB  N  N  16  
NY3  C13  O1   SING  N  N  17  
NY3  O1   C12  SING  N  N  18  
NY3  O3   C9   DOUB  N  N  19  
NY3  C1   C    SING  N  N  20  
NY3  C1   N    SING  N  N  21  
NY3  O    C9   SING  N  N  22  
NY3  O    C8   SING  N  N  23  
NY3  C9   C10  SING  N  N  24  
NY3  C26  C8   DOUB  Y  N  25  
NY3  C26  C4   SING  Y  N  26  
NY3  C12  C11  SING  N  N  27  
NY3  C8   C7   SING  Y  N  28  
NY3  N    C4   SING  N  N  29  
NY3  N    C2   SING  N  N  30  
NY3  C4   C5   DOUB  Y  N  31  
NY3  C10  C11  SING  N  N  32  
NY3  C10  C24  DOUB  N  N  33  
NY3  C2   C3   SING  N  N  34  
NY3  C7   C24  SING  N  N  35  
NY3  C7   C6   DOUB  Y  N  36  
NY3  C24  C25  SING  N  N  37  
NY3  C5   C6   SING  Y  N  38  
NY3  C26  H1   SING  N  N  39  
NY3  C2   H2   SING  N  N  40  
NY3  C2   H3   SING  N  N  41  
NY3  C3   H4   SING  N  N  42  
NY3  C3   H5   SING  N  N  43  
NY3  C3   H6   SING  N  N  44  
NY3  C1   H7   SING  N  N  45  
NY3  C1   H8   SING  N  N  46  
NY3  C    H9   SING  N  N  47  
NY3  C    H10  SING  N  N  48  
NY3  C    H11  SING  N  N  49  
NY3  C25  H12  SING  N  N  50  
NY3  C25  H13  SING  N  N  51  
NY3  C25  H14  SING  N  N  52  
NY3  C6   H15  SING  N  N  53  
NY3  C5   H16  SING  N  N  54  
NY3  C11  H17  SING  N  N  55  
NY3  C11  H18  SING  N  N  56  
NY3  C12  H19  SING  N  N  57  
NY3  C12  H20  SING  N  N  58  
NY3  N1   H21  SING  N  N  59  
NY3  C14  H22  SING  N  N  60  
NY3  C14  H23  SING  N  N  61  
NY3  C23  H24  SING  N  N  62  
NY3  C22  H25  SING  N  N  63  
NY3  C21  H26  SING  N  N  64  
NY3  C16  H27  SING  N  N  65  
NY3  N3   H28  SING  N  N  66  
NY3  C20  H29  SING  N  N  67  
NY3  C19  H31  SING  N  N  68  
#   #
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
NY3  InChI             InChI                 1.03   "InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)"  
NY3  InChIKey          InChI                 1.03   WFSFODPKYFDLDK-UHFFFAOYSA-N  
NY3  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C"  
NY3  SMILES            CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C"  
NY3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)NCc3cccc(c3)c4cnc[nH]4"  
NY3  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)NCc3cccc(c3)c4cnc[nH]4"  
#
_pdbx_chem_comp_identifier.comp_id          NY3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NY3  "Create component"  2021-02-09  RCSB  
NY3  "Initial release"   2021-05-19  RCSB  
##
