data_IY1
#

_chem_comp.id                                   IY1
_chem_comp.name                                 "5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H12 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Indopy-1
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-14
_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                       344.324
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IY1
_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       6O9E
_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
IY1  N3   N1   N   0  1  N  N  N  -21.414  80.368  -26.037   3.270   4.763   0.005  N3   IY1   1  
IY1  C18  C1   C   0  1  N  N  N  -22.110  80.975  -26.712   2.863   3.703   0.001  C18  IY1   2  
IY1  C10  C2   C   0  1  N  N  N  -23.032  81.703  -27.531   2.351   2.365  -0.003  C10  IY1   3  
IY1  C9   C3   C   0  1  N  N  N  -22.604  82.533  -28.542   3.222   1.280  -0.003  C9   IY1   4  
IY1  C8   C4   C   0  1  Y  N  N  -23.516  83.201  -29.377   2.698  -0.017  -0.001  C8   IY1   5  
IY1  N    N2   N   0  1  Y  N  N  -23.344  84.072  -30.452   3.310  -1.263  -0.001  N    IY1   6  
IY1  C    C5   C   0  1  N  N  N  -22.077  84.543  -31.004   4.757  -1.488  -0.002  C    IY1   7  
IY1  C11  C6   C   0  1  N  N  N  -24.435  81.494  -27.274   0.951   2.137  -0.001  C11  IY1   8  
IY1  O    O1   O   0  1  N  N  N  -24.891  80.784  -26.385   0.181   3.082   0.003  O    IY1   9  
IY1  N1   N3   N   0  1  N  N  N  -25.323  82.185  -28.138   0.470   0.879  -0.005  N1   IY1  10  
IY1  C12  C7   C   0  1  Y  N  N  -26.729  81.998  -27.889  -0.914   0.669  -0.003  C12  IY1  11  
IY1  C17  C8   C   0  1  Y  N  N  -27.535  81.424  -28.863  -1.601   0.568   1.199  C17  IY1  12  
IY1  C16  C9   C   0  1  Y  N  N  -28.904  81.348  -28.679  -2.967   0.361   1.197  C16  IY1  13  
IY1  C15  C10  C   0  1  Y  N  N  -29.442  81.845  -27.510  -3.649   0.253  -0.001  C15  IY1  14  
IY1  N2   N4   N   1  1  N  N  N  -30.899  81.820  -27.334  -5.113   0.031   0.001  N2   IY1  15  
IY1  O2   O2   O  -1  1  N  N  N  -31.582  81.361  -28.238  -5.715  -0.065  -1.054  O2   IY1  16  
IY1  O1   O3   O   0  1  N  N  N  -31.364  82.274  -26.299  -5.714  -0.057   1.056  O1   IY1  17  
IY1  C14  C11  C   0  1  Y  N  N  -28.660  82.389  -26.513  -2.968   0.353  -1.200  C14  IY1  18  
IY1  C13  C12  C   0  1  Y  N  N  -27.293  82.464  -26.709  -1.603   0.566  -1.205  C13  IY1  19  
IY1  C7   C13  C   0  1  Y  N  N  -24.883  83.028  -29.186   1.319  -0.199   0.000  C7   IY1  20  
IY1  C6   C14  C   0  1  Y  N  N  -25.589  83.811  -30.170   1.087  -1.646   0.002  C6   IY1  21  
IY1  C1   C15  C   0  1  Y  N  N  -24.605  84.441  -30.939   2.355  -2.256   0.001  C1   IY1  22  
IY1  C5   C16  C   0  1  Y  N  N  -26.929  84.032  -30.479  -0.067  -2.435   0.003  C5   IY1  23  
IY1  C4   C17  C   0  1  Y  N  N  -27.261  84.862  -31.538   0.041  -3.797   0.004  C4   IY1  24  
IY1  C3   C18  C   0  1  Y  N  N  -26.274  85.477  -32.291   1.289  -4.404   0.003  C3   IY1  25  
IY1  C2   C19  C   0  1  Y  N  N  -24.934  85.275  -32.000   2.440  -3.646   0.002  C2   IY1  26  
IY1  H1   H1   H   0  1  N  N  N  -21.545  82.674  -28.697   4.291   1.438  -0.005  H1   IY1  27  
IY1  H2   H2   H   0  1  N  N  N  -21.243  84.102  -30.438   5.117  -1.543   1.025  H2   IY1  28  
IY1  H3   H3   H   0  1  N  N  N  -22.003  84.243  -32.060   4.979  -2.424  -0.515  H3   IY1  29  
IY1  H4   H4   H   0  1  N  N  N  -22.030  85.640  -30.931   5.253  -0.665  -0.517  H4   IY1  30  
IY1  H5   H5   H   0  1  N  N  N  -27.091  81.035  -29.768  -1.069   0.652   2.135  H5   IY1  31  
IY1  H6   H6   H   0  1  N  N  N  -29.538  80.909  -29.435  -3.502   0.283   2.132  H6   IY1  32  
IY1  H7   H7   H   0  1  N  N  N  -29.106  82.749  -25.598  -3.504   0.268  -2.134  H7   IY1  33  
IY1  H8   H8   H   0  1  N  N  N  -26.662  82.887  -25.941  -1.072   0.649  -2.141  H8   IY1  34  
IY1  H9   H9   H   0  1  N  N  N  -27.705  83.559  -29.896  -1.041  -1.969   0.004  H9   IY1  35  
IY1  H10  H10  H   0  1  N  N  N  -28.300  85.031  -31.779  -0.851  -4.405   0.005  H10  IY1  36  
IY1  H11  H11  H   0  1  N  N  N  -26.551  86.120  -33.113   1.360  -5.482   0.004  H11  IY1  37  
IY1  H12  H12  H   0  1  N  N  N  -24.163  85.755  -32.585   3.406  -4.129   0.001  H12  IY1  38  
#   #
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
IY1  C3   C2   SING  Y  N   1  
IY1  C3   C4   DOUB  Y  N   2  
IY1  C2   C1   DOUB  Y  N   3  
IY1  C4   C5   SING  Y  N   4  
IY1  C    N    SING  N  N   5  
IY1  C1   N    SING  Y  N   6  
IY1  C1   C6   SING  Y  N   7  
IY1  C5   C6   DOUB  Y  N   8  
IY1  N    C8   SING  Y  N   9  
IY1  C6   C7   SING  Y  N  10  
IY1  C8   C7   DOUB  Y  N  11  
IY1  C8   C9   SING  N  N  12  
IY1  C7   N1   SING  N  N  13  
IY1  C17  C16  DOUB  Y  N  14  
IY1  C17  C12  SING  Y  N  15  
IY1  C16  C15  SING  Y  N  16  
IY1  C9   C10  DOUB  N  N  17  
IY1  O2   N2   SING  N  N  18  
IY1  N1   C12  SING  N  N  19  
IY1  N1   C11  SING  N  N  20  
IY1  C12  C13  DOUB  Y  N  21  
IY1  C10  C11  SING  N  N  22  
IY1  C10  C18  SING  N  N  23  
IY1  C15  N2   SING  N  N  24  
IY1  C15  C14  DOUB  Y  N  25  
IY1  N2   O1   DOUB  N  N  26  
IY1  C11  O    DOUB  N  N  27  
IY1  C18  N3   TRIP  N  N  28  
IY1  C13  C14  SING  Y  N  29  
IY1  C9   H1   SING  N  N  30  
IY1  C    H2   SING  N  N  31  
IY1  C    H3   SING  N  N  32  
IY1  C    H4   SING  N  N  33  
IY1  C17  H5   SING  N  N  34  
IY1  C16  H6   SING  N  N  35  
IY1  C14  H7   SING  N  N  36  
IY1  C13  H8   SING  N  N  37  
IY1  C5   H9   SING  N  N  38  
IY1  C4   H10  SING  N  N  39  
IY1  C3   H11  SING  N  N  40  
IY1  C2   H12  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
IY1  SMILES            ACDLabs               12.01  "N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4"  
IY1  InChI             InChI                 1.03   "InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3"  
IY1  InChIKey          InChI                 1.03   TZEXGCXFOXXFKH-UHFFFAOYSA-N  
IY1  SMILES_CANONICAL  CACTVS                3.385  "Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O"  
IY1  SMILES            CACTVS                3.385  "Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O"  
IY1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N"  
IY1  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N"  
#   #
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
IY1  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile"  
IY1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-methyl-1-(4-nitrophenyl)-2-oxidanylidene-pyrido[3,2-b]indole-3-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IY1  "Create component"  2019-03-14  RCSB  
IY1  "Initial release"   2019-10-23  RCSB  
IY1  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IY1
_pdbx_chem_comp_synonyms.name        Indopy-1
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
