data_NY9
#

_chem_comp.id                                   NY9
_chem_comp.name                                 "N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H28 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-17
_chem_comp.pdbx_modified_date                   2022-02-11
_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                       408.493
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY9
_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       7RTP
_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
NY9  O2   O1   O  0  1  N  N  N   -6.443  18.630  -37.122  -0.790  -2.393  -1.331  O2   NY9   1  
NY9  C9   C1   C  0  1  N  N  N   -5.463  18.396  -36.454  -1.481  -1.432  -1.045  C9   NY9   2  
NY9  O    O2   O  0  1  N  N  N   -4.426  19.285  -36.547  -2.775  -1.622  -0.745  O    NY9   3  
NY9  C8   C2   C  0  1  Y  N  N   -3.236  19.085  -35.884  -3.583  -0.590  -0.421  C8   NY9   4  
NY9  C22  C3   C  0  1  Y  N  N   -2.261  20.055  -36.073  -4.917  -0.804  -0.114  C22  NY9   5  
NY9  C4   C4   C  0  1  Y  N  N   -1.026  19.958  -35.414  -5.730   0.271   0.216  C4   NY9   6  
NY9  N    N1   N  0  1  N  N  N    0.026  20.798  -35.750  -7.069   0.056   0.524  N    NY9   7  
NY9  C2   C5   C  0  1  N  N  N    1.416  20.638  -35.175  -7.932   1.187   0.873  C2   NY9   8  
NY9  C3   C6   C  0  1  N  N  N    1.494  21.071  -33.735  -8.579   1.746  -0.396  C3   NY9   9  
NY9  C1   C7   C  0  1  N  N  N   -0.092  21.770  -36.817  -7.617  -1.303   0.499  C1   NY9  10  
NY9  C    C8   C  0  1  N  N  N   -0.673  22.964  -36.168  -7.462  -1.941   1.881  C    NY9  11  
NY9  C10  C9   C  0  1  N  N  N   -5.290  17.230  -35.595  -0.899  -0.148  -1.032  C10  NY9  12  
NY9  C20  C10  C  0  1  N  N  N   -4.145  17.040  -34.842  -1.657   0.935  -0.714  C20  NY9  13  
NY9  C21  C11  C  0  1  N  N  N   -4.010  15.978  -33.787  -1.059   2.318  -0.694  C21  NY9  14  
NY9  C7   C12  C  0  1  Y  N  N   -3.054  17.993  -35.024  -3.069   0.721  -0.393  C7   NY9  15  
NY9  C6   C13  C  0  1  Y  N  N   -1.822  17.896  -34.368  -3.902   1.794  -0.058  C6   NY9  16  
NY9  C5   C14  C  0  1  Y  N  N   -0.825  18.847  -34.553  -5.213   1.567   0.242  C5   NY9  17  
NY9  C11  C15  C  0  1  N  N  N   -6.423  16.247  -35.674   0.560   0.023  -1.369  C11  NY9  18  
NY9  C12  C16  C  0  1  N  N  N   -7.549  16.833  -34.830   1.404  -0.211  -0.115  C12  NY9  19  
NY9  N1   N2   N  0  1  N  N  N   -7.070  17.449  -33.600   2.822  -0.044  -0.443  N1   NY9  20  
NY9  C13  C17  C  0  1  N  N  N   -7.439  17.003  -32.374   3.758  -0.204   0.514  C13  NY9  21  
NY9  O1   O3   O  0  1  N  N  N   -8.260  16.105  -32.232   3.425  -0.486   1.649  O1   NY9  22  
NY9  N2   N3   N  0  1  N  N  N   -6.836  17.613  -31.327   5.063  -0.050   0.213  N2   NY9  23  
NY9  C14  C18  C  0  1  N  N  N   -7.131  17.291  -29.934   6.080  -0.224   1.252  C14  NY9  24  
NY9  C15  C19  C  0  1  Y  N  N   -8.485  17.779  -29.480   7.447   0.001   0.660  C15  NY9  25  
NY9  C19  C20  C  0  1  Y  N  N   -9.535  16.902  -29.246   8.157  -1.057   0.111  C19  NY9  26  
NY9  C18  C21  C  0  1  Y  N  N  -10.791  17.390  -28.929   9.411  -0.804  -0.423  C18  NY9  27  
NY9  C17  C22  C  0  1  Y  N  N  -10.959  18.761  -28.845   9.909   0.485  -0.391  C17  NY9  28  
NY9  N3   N4   N  0  1  Y  N  N   -9.962  19.634  -29.043   9.206   1.467   0.140  N3   NY9  29  
NY9  C16  C23  C  0  1  Y  N  N   -8.756  19.131  -29.352   8.007   1.264   0.651  C16  NY9  30  
NY9  H1   H1   H  0  1  N  N  N   -2.454  20.889  -36.731  -5.323  -1.805  -0.132  H1   NY9  31  
NY9  H2   H2   H  0  1  N  N  N    1.706  19.579  -35.242  -8.710   0.853   1.560  H2   NY9  32  
NY9  H3   H3   H  0  1  N  N  N    2.115  21.248  -35.766  -7.336   1.965   1.350  H3   NY9  33  
NY9  H4   H4   H  0  1  N  N  N    2.521  20.935  -33.366  -9.221   2.588  -0.136  H4   NY9  34  
NY9  H5   H5   H  0  1  N  N  N    1.213  22.132  -33.655  -7.801   2.080  -1.083  H5   NY9  35  
NY9  H6   H6   H  0  1  N  N  N    0.804  20.463  -33.131  -9.175   0.968  -0.873  H6   NY9  36  
NY9  H7   H7   H  0  1  N  N  N   -0.756  21.397  -37.611  -8.674  -1.264   0.234  H7   NY9  37  
NY9  H8   H8   H  0  1  N  N  N    0.895  22.001  -37.243  -7.079  -1.898  -0.238  H8   NY9  38  
NY9  H9   H9   H  0  1  N  N  N   -0.799  23.763  -36.914  -7.869  -2.952   1.863  H9   NY9  39  
NY9  H10  H10  H  0  1  N  N  N   -1.652  22.707  -35.737  -6.405  -1.980   2.147  H10  NY9  40  
NY9  H11  H11  H  0  1  N  N  N   -0.001  23.311  -35.370  -8.000  -1.345   2.619  H11  NY9  41  
NY9  H12  H12  H  0  1  N  N  N   -3.009  16.034  -33.335  -1.159   2.772  -1.680  H12  NY9  42  
NY9  H13  H13  H  0  1  N  N  N   -4.772  16.135  -33.009  -1.583   2.929   0.042  H13  NY9  43  
NY9  H14  H14  H  0  1  N  N  N   -4.151  14.987  -34.244  -0.004   2.254  -0.428  H14  NY9  44  
NY9  H15  H15  H  0  1  N  N  N   -1.642  17.064  -33.703  -3.508   2.800  -0.037  H15  NY9  45  
NY9  H16  H16  H  0  1  N  N  N    0.116  18.739  -34.034  -5.856   2.396   0.500  H16  NY9  46  
NY9  H17  H17  H  0  1  N  N  N   -6.751  16.125  -36.717   0.842  -0.697  -2.137  H17  NY9  47  
NY9  H18  H18  H  0  1  N  N  N   -6.111  15.272  -35.271   0.731   1.035  -1.739  H18  NY9  48  
NY9  H19  H19  H  0  1  N  N  N   -8.073  17.596  -35.424   1.121   0.510   0.653  H19  NY9  49  
NY9  H20  H20  H  0  1  N  N  N   -8.250  16.026  -34.569   1.233  -1.222   0.255  H20  NY9  50  
NY9  H21  H21  H  0  1  N  N  N   -6.447  18.229  -33.662   3.087   0.182  -1.348  H21  NY9  51  
NY9  H22  H22  H  0  1  N  N  N   -6.154  18.320  -31.517   5.328   0.175  -0.693  H22  NY9  52  
NY9  H23  H23  H  0  1  N  N  N   -7.096  16.198  -29.814   5.908   0.496   2.052  H23  NY9  53  
NY9  H24  H24  H  0  1  N  N  N   -6.362  17.755  -29.299   6.020  -1.235   1.654  H24  NY9  54  
NY9  H25  H25  H  0  1  N  N  N   -9.372  15.836  -29.311   7.742  -2.054   0.100  H25  NY9  55  
NY9  H26  H26  H  0  1  N  N  N  -11.618  16.718  -28.752   9.992  -1.604  -0.858  H26  NY9  56  
NY9  H27  H27  H  0  1  N  N  N  -11.940  19.146  -28.609  10.885   0.691  -0.805  H27  NY9  57  
NY9  H28  H28  H  0  1  N  N  N   -7.945  19.826  -29.511   7.459   2.094   1.072  H28  NY9  58  
#   #
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
NY9  O2   C9   DOUB  N  N   1  
NY9  C1   C    SING  N  N   2  
NY9  C1   N    SING  N  N   3  
NY9  O    C9   SING  N  N   4  
NY9  O    C8   SING  N  N   5  
NY9  C9   C10  SING  N  N   6  
NY9  C22  C8   DOUB  Y  N   7  
NY9  C22  C4   SING  Y  N   8  
NY9  C8   C7   SING  Y  N   9  
NY9  N    C4   SING  N  N  10  
NY9  N    C2   SING  N  N  11  
NY9  C11  C10  SING  N  N  12  
NY9  C11  C12  SING  N  N  13  
NY9  C10  C20  DOUB  N  N  14  
NY9  C4   C5   DOUB  Y  N  15  
NY9  C2   C3   SING  N  N  16  
NY9  C7   C20  SING  N  N  17  
NY9  C7   C6   DOUB  Y  N  18  
NY9  C20  C21  SING  N  N  19  
NY9  C12  N1   SING  N  N  20  
NY9  C5   C6   SING  Y  N  21  
NY9  N1   C13  SING  N  N  22  
NY9  C13  O1   DOUB  N  N  23  
NY9  C13  N2   SING  N  N  24  
NY9  N2   C14  SING  N  N  25  
NY9  C14  C15  SING  N  N  26  
NY9  C15  C16  DOUB  Y  N  27  
NY9  C15  C19  SING  Y  N  28  
NY9  C16  N3   SING  Y  N  29  
NY9  C19  C18  DOUB  Y  N  30  
NY9  N3   C17  DOUB  Y  N  31  
NY9  C18  C17  SING  Y  N  32  
NY9  C22  H1   SING  N  N  33  
NY9  C2   H2   SING  N  N  34  
NY9  C2   H3   SING  N  N  35  
NY9  C3   H4   SING  N  N  36  
NY9  C3   H5   SING  N  N  37  
NY9  C3   H6   SING  N  N  38  
NY9  C1   H7   SING  N  N  39  
NY9  C1   H8   SING  N  N  40  
NY9  C    H9   SING  N  N  41  
NY9  C    H10  SING  N  N  42  
NY9  C    H11  SING  N  N  43  
NY9  C21  H12  SING  N  N  44  
NY9  C21  H13  SING  N  N  45  
NY9  C21  H14  SING  N  N  46  
NY9  C6   H15  SING  N  N  47  
NY9  C5   H16  SING  N  N  48  
NY9  C11  H17  SING  N  N  49  
NY9  C11  H18  SING  N  N  50  
NY9  C12  H19  SING  N  N  51  
NY9  C12  H20  SING  N  N  52  
NY9  N1   H21  SING  N  N  53  
NY9  N2   H22  SING  N  N  54  
NY9  C14  H23  SING  N  N  55  
NY9  C14  H24  SING  N  N  56  
NY9  C19  H25  SING  N  N  57  
NY9  C18  H26  SING  N  N  58  
NY9  C17  H27  SING  N  N  59  
NY9  C16  H28  SING  N  N  60  
#   #
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
NY9  SMILES            ACDLabs               12.01  "CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cccnc1)=C2C"  
NY9  InChI             InChI                 1.03   "InChI=1S/C23H28N4O3/c1-4-27(5-2)18-8-9-19-16(3)20(22(28)30-21(19)13-18)10-12-25-23(29)26-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H2,25,26,29)"  
NY9  InChIKey          InChI                 1.03   WLXNTQQMVXKPGD-UHFFFAOYSA-N  
NY9  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C"  
NY9  SMILES            CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C"  
NY9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3"  
NY9  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3"  
#   #
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
NY9  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea"  
NY9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-3-(pyridin-3-ylmethyl)urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NY9  "Create component"  2021-08-17  RCSB  
NY9  "Initial release"   2022-02-16  RCSB  
##
