data_N9Y
#

_chem_comp.id                                   N9Y
_chem_comp.name                                 "(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H29 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-10
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       403.475
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N9Y
_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       6OW7
_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
N9Y  C03  C1   C  0  1  N  N  N  15.299  12.753  -25.512  -2.521  -1.503   0.247  C03  N9Y   1  
N9Y  C04  C2   C  0  1  N  N  R  14.307  12.833  -24.348  -1.905  -0.114   0.420  C04  N9Y   2  
N9Y  C06  C3   C  0  1  N  N  N  14.733  13.833  -23.261  -2.834   0.754   1.271  C06  N9Y   3  
N9Y  C07  C4   C  0  1  N  N  N  13.731  14.094  -22.134  -4.029   1.201   0.426  C07  N9Y   4  
N9Y  C08  C5   C  0  1  N  N  N  13.071  12.829  -21.595  -5.032   1.975   1.300  C08  N9Y   5  
N9Y  C09  C6   C  0  1  N  N  N  12.607  13.197  -20.198  -5.139   3.391   0.697  C09  N9Y   6  
N9Y  C10  C7   C  0  1  N  N  N  13.564  14.230  -19.693  -4.710   3.209  -0.780  C10  N9Y   7  
N9Y  C11  C8   C  0  1  N  N  N  14.386  14.713  -20.893  -3.563   2.173  -0.677  C11  N9Y   8  
N9Y  C12  C9   C  0  1  N  N  N  12.996  13.286  -24.963  -0.568  -0.239   1.105  C12  N9Y   9  
N9Y  C16  C10  C  0  1  N  N  N  12.009  10.139  -25.769   0.474  -3.030  -0.551  C16  N9Y  10  
N9Y  C17  C11  C  0  1  N  N  N  10.722  10.362  -26.521   1.902  -3.250  -0.043  C17  N9Y  11  
N9Y  C18  C12  C  0  1  N  N  N   9.894  11.506  -25.892   2.057  -2.582   1.327  C18  N9Y  12  
N9Y  C19  C13  C  0  1  N  N  S  10.729  12.768  -25.719   1.723  -1.092   1.193  C19  N9Y  13  
N9Y  C21  C14  C  0  1  N  N  N   9.983  13.892  -25.041   2.778  -0.410   0.360  C21  N9Y  14  
N9Y  C24  C15  C  0  1  Y  N  N   8.626  15.880  -25.643   4.889   0.663   0.177  C24  N9Y  15  
N9Y  C25  C16  C  0  1  Y  N  N   8.175  16.239  -24.373   6.143   0.922   0.717  C25  N9Y  16  
N9Y  C26  C17  C  0  1  Y  N  N   7.460  17.417  -24.251   7.061   1.640  -0.029  C26  N9Y  17  
N9Y  C27  C18  C  0  1  Y  N  N   7.226  18.199  -25.363   6.691   2.076  -1.293  C27  N9Y  18  
N9Y  C28  C19  C  0  1  Y  N  N   7.722  17.768  -26.573   5.427   1.783  -1.767  C28  N9Y  19  
N9Y  C30  C20  C  0  1  N  N  N  17.683  13.061  -24.857  -3.635  -1.152  -1.892  C30  N9Y  20  
N9Y  N02  N1   N  0  1  N  N  N  16.609  12.316  -25.118  -3.732  -1.402  -0.571  N02  N9Y  21  
N9Y  N14  N2   N  0  1  N  N  N  11.993  12.396  -25.067   0.416  -0.963   0.535  N14  N9Y  22  
N9Y  N15  N3   N  0  1  N  N  N  12.178  11.060  -24.637   0.212  -1.589  -0.666  N15  N9Y  23  
N9Y  N23  N4   N  0  1  N  N  N   9.368  14.725  -25.910   3.954  -0.060   0.917  N23  N9Y  24  
N9Y  N29  N5   N  0  1  Y  N  N   8.418  16.634  -26.729   4.571   1.100  -1.031  N29  N9Y  25  
N9Y  O01  O1   O  0  1  N  N  N  16.707  10.948  -24.942  -5.005  -1.566   0.026  O01  N9Y  26  
N9Y  O13  O2   O  0  1  N  N  N  12.864  14.426  -25.351  -0.378   0.312   2.168  O13  N9Y  27  
N9Y  O22  O3   O  0  1  N  N  N   9.972  14.012  -23.820   2.569  -0.177  -0.812  O22  N9Y  28  
N9Y  O31  O4   O  0  1  N  N  N  18.742  12.623  -24.465  -4.637  -1.068  -2.569  O31  N9Y  29  
N9Y  H34  H1   H  0  1  N  N  N  15.386  13.752  -25.964  -1.804  -2.160  -0.246  H34  N9Y  30  
N9Y  H33  H2   H  0  1  N  N  N  14.905  12.046  -26.257  -2.776  -1.912   1.224  H33  N9Y  31  
N9Y  H05  H3   H  0  1  N  N  N  14.183  11.836  -23.901  -1.770   0.348  -0.558  H05  N9Y  32  
N9Y  H36  H4   H  0  1  N  N  N  15.658  13.453  -22.803  -3.188   0.177   2.125  H36  N9Y  33  
N9Y  H35  H5   H  0  1  N  N  N  14.937  14.795  -23.755  -2.291   1.630   1.624  H35  N9Y  34  
N9Y  H37  H6   H  0  1  N  N  N  12.950  14.776  -22.502  -4.516   0.333  -0.020  H37  N9Y  35  
N9Y  H39  H7   H  0  1  N  N  N  12.216  12.541  -22.224  -6.004   1.485   1.276  H39  N9Y  36  
N9Y  H38  H8   H  0  1  N  N  N  13.794  12.001  -21.557  -4.667   2.033   2.325  H38  N9Y  37  
N9Y  H41  H9   H  0  1  N  N  N  11.587  13.608  -20.232  -6.166   3.753   0.754  H41  N9Y  38  
N9Y  H40  H10  H  0  1  N  N  N  12.624  12.311  -19.546  -4.464   4.076   1.209  H40  N9Y  39  
N9Y  H42  H11  H  0  1  N  N  N  14.228  13.790  -18.934  -5.533   2.816  -1.376  H42  N9Y  40  
N9Y  H43  H12  H  0  1  N  N  N  13.011  15.072  -19.252  -4.348   4.149  -1.196  H43  N9Y  41  
N9Y  H44  H13  H  0  1  N  N  N  15.429  14.374  -20.803  -2.632   2.661  -0.387  H44  N9Y  42  
N9Y  H45  H14  H  0  1  N  N  N  14.361  15.811  -20.956  -3.439   1.645  -1.623  H45  N9Y  43  
N9Y  H47  H15  H  0  1  N  N  N  12.018   9.108  -25.386   0.361  -3.499  -1.529  H47  N9Y  44  
N9Y  H48  H16  H  0  1  N  N  N  12.850  10.279  -26.464  -0.233  -3.474   0.149  H48  N9Y  45  
N9Y  H49  H17  H  0  1  N  N  N  10.129   9.436  -26.498   2.095  -4.319   0.048  H49  N9Y  46  
N9Y  H50  H18  H  0  1  N  N  N  10.957  10.621  -27.564   2.610  -2.809  -0.745  H50  N9Y  47  
N9Y  H52  H19  H  0  1  N  N  N   9.039  11.730  -26.546   1.374  -3.047   2.039  H52  N9Y  48  
N9Y  H51  H20  H  0  1  N  N  N   9.527  11.182  -24.907   3.084  -2.697   1.675  H51  N9Y  49  
N9Y  H20  H21  H  0  1  N  N  N  10.978  13.120  -26.731   1.682  -0.635   2.181  H20  N9Y  50  
N9Y  H54  H22  H  0  1  N  N  N   8.377  15.618  -23.513   6.398   0.567   1.705  H54  N9Y  51  
N9Y  H55  H23  H  0  1  N  N  N   7.085  17.724  -23.286   8.043   1.857   0.364  H55  N9Y  52  
N9Y  H56  H24  H  0  1  N  N  N   6.670  19.122  -25.287   7.384   2.640  -1.901  H56  N9Y  53  
N9Y  H57  H25  H  0  1  N  N  N   7.540  18.378  -27.445   5.134   2.121  -2.750  H57  N9Y  54  
N9Y  H58  H26  H  0  1  N  N  N  17.604  14.128  -25.005  -2.663  -1.026  -2.347  H58  N9Y  55  
N9Y  H46  H27  H  0  1  N  N  N  11.504  10.843  -23.931   0.779  -1.174  -1.390  H46  N9Y  56  
N9Y  H53  H28  H  0  1  N  N  N   9.456  14.482  -26.876   4.150  -0.311   1.834  H53  N9Y  57  
N9Y  H32  H29  H  0  1  N  N  N  17.580  10.729  -24.638  -5.744  -1.482  -0.593  H32  N9Y  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
N9Y  N29  C28  DOUB  Y  N   1  
N9Y  N29  C24  SING  Y  N   2  
N9Y  C28  C27  SING  Y  N   3  
N9Y  C17  C18  SING  N  N   4  
N9Y  C17  C16  SING  N  N   5  
N9Y  N23  C24  SING  N  N   6  
N9Y  N23  C21  SING  N  N   7  
N9Y  C18  C19  SING  N  N   8  
N9Y  C16  N15  SING  N  N   9  
N9Y  C19  N14  SING  N  N  10  
N9Y  C19  C21  SING  N  N  11  
N9Y  C24  C25  DOUB  Y  N  12  
N9Y  C03  N02  SING  N  N  13  
N9Y  C03  C04  SING  N  N  14  
N9Y  C27  C26  DOUB  Y  N  15  
N9Y  O13  C12  DOUB  N  N  16  
N9Y  N02  O01  SING  N  N  17  
N9Y  N02  C30  SING  N  N  18  
N9Y  N14  C12  SING  N  N  19  
N9Y  N14  N15  SING  N  N  20  
N9Y  C21  O22  DOUB  N  N  21  
N9Y  C12  C04  SING  N  N  22  
N9Y  C30  O31  DOUB  N  N  23  
N9Y  C25  C26  SING  Y  N  24  
N9Y  C04  C06  SING  N  N  25  
N9Y  C06  C07  SING  N  N  26  
N9Y  C07  C08  SING  N  N  27  
N9Y  C07  C11  SING  N  N  28  
N9Y  C08  C09  SING  N  N  29  
N9Y  C11  C10  SING  N  N  30  
N9Y  C09  C10  SING  N  N  31  
N9Y  C03  H34  SING  N  N  32  
N9Y  C03  H33  SING  N  N  33  
N9Y  C04  H05  SING  N  N  34  
N9Y  C06  H36  SING  N  N  35  
N9Y  C06  H35  SING  N  N  36  
N9Y  C07  H37  SING  N  N  37  
N9Y  C08  H39  SING  N  N  38  
N9Y  C08  H38  SING  N  N  39  
N9Y  C09  H41  SING  N  N  40  
N9Y  C09  H40  SING  N  N  41  
N9Y  C10  H42  SING  N  N  42  
N9Y  C10  H43  SING  N  N  43  
N9Y  C11  H44  SING  N  N  44  
N9Y  C11  H45  SING  N  N  45  
N9Y  C16  H47  SING  N  N  46  
N9Y  C16  H48  SING  N  N  47  
N9Y  C17  H49  SING  N  N  48  
N9Y  C17  H50  SING  N  N  49  
N9Y  C18  H52  SING  N  N  50  
N9Y  C18  H51  SING  N  N  51  
N9Y  C19  H20  SING  N  N  52  
N9Y  C25  H54  SING  N  N  53  
N9Y  C26  H55  SING  N  N  54  
N9Y  C27  H56  SING  N  N  55  
N9Y  C28  H57  SING  N  N  56  
N9Y  C30  H58  SING  N  N  57  
N9Y  N15  H46  SING  N  N  58  
N9Y  N23  H53  SING  N  N  59  
N9Y  O01  H32  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
N9Y  SMILES            ACDLabs               12.01  "C(N(C=O)O)C(CC1CCCC1)C(N2C(CCCN2)C(=O)Nc3ccccn3)=O"  
N9Y  InChI             InChI                 1.03   "InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1"  
N9Y  InChIKey          InChI                 1.03   IGYIJLMSSQSKHF-SJORKVTESA-N  
N9Y  SMILES_CANONICAL  CACTVS                3.385  "ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2C(=O)Nc3ccccn3)C=O"  
N9Y  SMILES            CACTVS                3.385  "ON(C[CH](CC1CCCC1)C(=O)N2NCCC[CH]2C(=O)Nc3ccccn3)C=O"  
N9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC3CCCC3)CN(C=O)O"  
N9Y  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)NC(=O)C2CCCNN2C(=O)C(CC3CCCC3)CN(C=O)O"  
#   #
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
N9Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide"  
N9Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-2-[(2~{R})-2-(cyclopentylmethyl)-3-[methanoyl(oxidanyl)amino]propanoyl]-~{N}-pyridin-2-yl-1,2-diazinane-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N9Y  "Create component"  2019-05-10  RCSB  
N9Y  "Initial release"   2019-06-26  RCSB  
##
