data_YOV
#

_chem_comp.id                                   YOV
_chem_comp.name                                 "4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H19 Cl N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-18
_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                       306.791
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YOV
_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       7M2E
_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
YOV  C01   C1   C   0  1  N  N  N  3.946  -3.682  -4.085   7.159   1.132  -0.848  C01   YOV   1  
YOV  C03   C2   C   0  1  N  N  N  2.399  -1.883  -4.101   6.418   1.217   1.456  C03   YOV   2  
YOV  C04   C3   C   0  1  N  N  N  4.730  -1.444  -4.197   4.952   0.331  -0.255  C04   YOV   3  
YOV  C05   C4   C   0  1  N  N  N  6.106  -1.808  -3.635   4.198  -0.564   0.729  C05   YOV   4  
YOV  C06   C5   C   0  1  Y  N  N  6.253  -1.426  -2.163   2.769  -0.717   0.276  C06   YOV   5  
YOV  C07   C6   C   0  1  Y  N  N  6.489  -2.408  -1.209   1.809   0.181   0.705  C07   YOV   6  
YOV  C08   C7   C   0  1  Y  N  N  6.623  -2.073   0.132   0.498   0.043   0.292  C08   YOV   7  
YOV  C09   C8   C   0  1  Y  N  N  6.519  -0.747   0.518   0.145  -0.998  -0.557  C09   YOV   8  
YOV  C11   C9   C   0  1  N  N  N  6.214  -1.137   3.057  -2.111  -0.158  -0.680  C11   YOV   9  
YOV  C12   C10  C   0  1  N  N  N  5.351  -2.194   2.851  -1.911   1.168  -1.118  C12   YOV  10  
YOV  C15   C11  C   0  1  N  N  N  4.961  -3.495   6.243  -4.909   2.860   0.180  C15   YOV  11  
YOV  C16   C12  C   0  1  N  N  N  6.247  -1.655   5.389  -4.174   0.545   0.327  C16   YOV  12  
YOV  C18   C13  C   0  1  N  N  N  6.676  -0.861   4.340  -3.247  -0.470   0.045  C18   YOV  13  
YOV  C20   C14  C   0  1  Y  N  N  6.284   0.232  -0.437   1.112  -1.898  -0.987  C20   YOV  14  
YOV  C21   C15  C   0  1  Y  N  N  6.150  -0.103  -1.775   2.421  -1.752  -0.574  C21   YOV  15  
YOV  N02   N1   N   0  1  N  N  N  3.707  -2.319  -3.644   6.345   0.481   0.187  N02   YOV  16  
YOV  N10   N2   N   0  1  N  N  N  6.654  -0.327   1.919  -1.180  -1.140  -0.978  N10   YOV  17  
YOV  N13   N3   N   0  1  N  N  N  4.977  -2.914   3.891  -2.787   2.093  -0.844  N13   YOV  18  
YOV  N14   N4   N   0  1  N  N  N  5.414  -2.650   5.158  -3.942   1.798  -0.112  N14   YOV  19  
YOV  O17   O1   O   0  1  N  N  N  6.621  -1.437   6.491  -5.185   0.294   0.965  O17   YOV  20  
YOV  CL19  CL1  CL  0  0  N  N  N  7.792   0.473   4.703  -3.521  -2.092   0.599  CL19  YOV  21  
YOV  H1    H1   H   0  1  N  N  N  3.173  -4.344  -3.667   8.185   1.230  -0.495  H1    YOV  22  
YOV  H2    H2   H   0  1  N  N  N  3.910  -3.724  -5.184   7.143   0.529  -1.756  H2    YOV  23  
YOV  H3    H3   H   0  1  N  N  N  4.937  -4.011  -3.738   6.752   2.121  -1.061  H3    YOV  24  
YOV  H4    H4   H   0  1  N  N  N  1.625  -2.544  -3.683   6.049   2.232   1.308  H4    YOV  25  
YOV  H5    H5   H   0  1  N  N  N  2.219  -0.851  -3.766   5.807   0.713   2.204  H5    YOV  26  
YOV  H6    H6   H   0  1  N  N  N  2.362  -1.924  -5.200   7.453   1.252   1.796  H6    YOV  27  
YOV  H7    H7   H   0  1  N  N  N  4.746  -1.552  -5.292   4.932  -0.122  -1.247  H7    YOV  28  
YOV  H8    H8   H   0  1  N  N  N  4.496  -0.402  -3.935   4.476   1.311  -0.294  H8    YOV  29  
YOV  H9    H9   H   0  1  N  N  N  6.252  -2.894  -3.735   4.674  -1.544   0.768  H9    YOV  30  
YOV  H10   H10  H   0  1  N  N  N  6.876  -1.279  -4.216   4.218  -0.112   1.721  H10   YOV  31  
YOV  H11   H11  H   0  1  N  N  N  6.569  -3.441  -1.513   2.084   0.990   1.365  H11   YOV  32  
YOV  H12   H12  H   0  1  N  N  N  6.807  -2.841   0.869  -0.251   0.744   0.628  H12   YOV  33  
YOV  H13   H13  H   0  1  N  N  N  4.990  -2.427   1.860  -1.026   1.419  -1.685  H13   YOV  34  
YOV  H14   H14  H   0  1  N  N  N  4.289  -4.271   5.848  -4.558   3.798  -0.250  H14   YOV  35  
YOV  H15   H15  H   0  1  N  N  N  5.828  -3.971   6.723  -5.875   2.601  -0.253  H15   YOV  36  
YOV  H16   H16  H   0  1  N  N  N  4.422  -2.885   6.982  -5.011   2.970   1.259  H16   YOV  37  
YOV  H17   H17  H   0  1  N  N  N  6.205   1.266  -0.134   0.841  -2.709  -1.647  H17   YOV  38  
YOV  H18   H18  H   0  1  N  N  N  5.966   0.666  -2.511   3.175  -2.449  -0.910  H18   YOV  39  
YOV  H20   H20  H   0  1  N  N  N  7.070   0.563   2.106  -1.449  -1.927  -1.478  H20   YOV  40  
#   #
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
YOV  C04  N02   SING  N  N   1  
YOV  C04  C05   SING  N  N   2  
YOV  C03  N02   SING  N  N   3  
YOV  C01  N02   SING  N  N   4  
YOV  C05  C06   SING  N  N   5  
YOV  C06  C21   DOUB  Y  N   6  
YOV  C06  C07   SING  Y  N   7  
YOV  C21  C20   SING  Y  N   8  
YOV  C07  C08   DOUB  Y  N   9  
YOV  C20  C09   DOUB  Y  N  10  
YOV  C08  C09   SING  Y  N  11  
YOV  C09  N10   SING  N  N  12  
YOV  N10  C11   SING  N  N  13  
YOV  C12  C11   SING  N  N  14  
YOV  C12  N13   DOUB  N  N  15  
YOV  C11  C18   DOUB  N  N  16  
YOV  N13  N14   SING  N  N  17  
YOV  C18  CL19  SING  N  N  18  
YOV  C18  C16   SING  N  N  19  
YOV  N14  C16   SING  N  N  20  
YOV  N14  C15   SING  N  N  21  
YOV  C16  O17   DOUB  N  N  22  
YOV  C01  H1    SING  N  N  23  
YOV  C01  H2    SING  N  N  24  
YOV  C01  H3    SING  N  N  25  
YOV  C03  H4    SING  N  N  26  
YOV  C03  H5    SING  N  N  27  
YOV  C03  H6    SING  N  N  28  
YOV  C04  H7    SING  N  N  29  
YOV  C04  H8    SING  N  N  30  
YOV  C05  H9    SING  N  N  31  
YOV  C05  H10   SING  N  N  32  
YOV  C07  H11   SING  N  N  33  
YOV  C08  H12   SING  N  N  34  
YOV  C12  H13   SING  N  N  35  
YOV  C15  H14   SING  N  N  36  
YOV  C15  H15   SING  N  N  37  
YOV  C15  H16   SING  N  N  38  
YOV  C20  H17   SING  N  N  39  
YOV  C21  H18   SING  N  N  40  
YOV  N10  H20   SING  N  N  41  
#   #
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
YOV  SMILES            ACDLabs               12.01  "CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O"  
YOV  InChI             InChI                 1.03   "InChI=1S/C15H19ClN4O/c1-19(2)9-8-11-4-6-12(7-5-11)18-13-10-17-20(3)15(21)14(13)16/h4-7,10,18H,8-9H2,1-3H3"  
YOV  InChIKey          InChI                 1.03   GMOXVZIZCRBKJB-UHFFFAOYSA-N  
YOV  SMILES_CANONICAL  CACTVS                3.385  "CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1"  
YOV  SMILES            CACTVS                3.385  "CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1"  
YOV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl"  
YOV  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl"  
#   #
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
YOV  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one"  
YOV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-chloranyl-5-[[4-[2-(dimethylamino)ethyl]phenyl]amino]-2-methyl-pyridazin-3-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YOV  "Create component"  2021-03-18  RCSB  
YOV  "Initial release"   2022-02-16  RCSB  
##
