data_CO0
#

_chem_comp.id                                   CO0
_chem_comp.name                                 "(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H14 N2 O2"
_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                   2020-03-13
_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                       278.305
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CO0
_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       6K0E
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
CO0  C4   C1   C  0  1  N  N  N  -25.231  -20.276  -3.857   0.779  -0.501   1.337  C4   CO0   1  
CO0  C7   C2   C  0  1  N  N  N  -25.591  -22.373  -4.004  -0.194   1.298   0.134  C7   CO0   2  
CO0  C8   C3   C  0  1  N  N  N  -25.148  -23.580  -3.575  -1.227   1.357  -0.736  C8   CO0   3  
CO0  C10  C4   C  0  1  Y  N  N  -23.524  -23.156  -1.598  -3.598   0.691  -1.087  C10  CO0   4  
CO0  C13  C5   C  0  1  Y  N  N  -24.220  -25.617  -0.471  -3.061  -1.855  -0.118  C13  CO0   5  
CO0  C15  C6   C  0  1  N  N  N  -26.207  -22.487  -5.174   0.981   2.176  -0.010  C15  CO0   6  
CO0  C20  C7   C  0  1  Y  N  N  -22.523  -19.383  -6.853   3.824  -1.310  -1.522  C20  CO0   7  
CO0  O16  O1   O  0  1  N  N  N  -26.870  -23.422  -5.517   0.836   3.384   0.003  O16  CO0   8  
CO0  N17  N1   N  0  1  N  N  N  -26.083  -21.413  -6.404   2.201   1.659  -0.154  N17  CO0   9  
CO0  C18  C8   C  0  1  Y  N  N  -24.540  -20.428  -6.116   2.480   0.310  -0.343  C18  CO0  10  
CO0  C3   C9   C  0  1  Y  N  N  -24.356  -20.013  -4.696   1.841  -0.719   0.347  C3   CO0  11  
CO0  C19  C10  C  0  1  Y  N  N  -23.669  -20.138  -7.134   3.477  -0.002  -1.273  C19  CO0  12  
CO0  C1   C11  C  0  1  Y  N  N  -22.316  -18.927  -5.517   3.194  -2.341  -0.827  C1   CO0  13  
CO0  C2   C12  C  0  1  Y  N  N  -23.231  -19.233  -4.486   2.214  -2.051   0.093  C2   CO0  14  
CO0  N6   N2   N  0  1  N  N  N  -25.524  -21.477  -3.438  -0.198   0.399   1.210  N6   CO0  15  
CO0  C23  C13  C  0  1  N  N  N  -26.307  -21.444  -2.173  -1.279   0.447   2.198  C23  CO0  16  
CO0  O5   O2   O  0  1  N  N  N  -25.395  -19.350  -3.080   0.788  -1.191   2.338  O5   CO0  17  
CO0  C9   C14  C  0  1  Y  N  N  -24.441  -23.964  -2.250  -2.306   0.360  -0.667  C9   CO0  18  
CO0  C14  C15  C  0  1  Y  N  N  -24.772  -25.198  -1.671  -2.045  -0.925  -0.180  C14  CO0  19  
CO0  C12  C16  C  0  1  Y  N  N  -23.300  -24.803   0.169  -4.336  -1.521  -0.541  C12  CO0  20  
CO0  C11  C17  C  0  1  Y  N  N  -22.964  -23.575  -0.393  -4.604  -0.250  -1.018  C11  CO0  21  
CO0  H1   H1   H  0  1  N  N  N  -25.313  -24.398  -4.260  -1.260   2.137  -1.483  H1   CO0  22  
CO0  H2   H2   H  0  1  N  N  N  -23.244  -22.203  -2.023  -3.809   1.683  -1.459  H2   CO0  23  
CO0  H3   H3   H  0  1  N  N  N  -24.503  -26.566  -0.040  -2.860  -2.849   0.253  H3   CO0  24  
CO0  H4   H4   H  0  1  N  N  N  -21.811  -19.151  -7.631   4.593  -1.539  -2.245  H4   CO0  25  
CO0  H8   H5   H  0  1  N  N  N  -26.720  -21.308  -7.167   2.953   2.271  -0.137  H8   CO0  26  
CO0  H9   H6   H  0  1  N  N  N  -23.863  -20.486  -8.138   3.968   0.793  -1.814  H9   CO0  27  
CO0  H10  H7   H  0  1  N  N  N  -21.441  -18.336  -5.290   3.466  -3.368  -1.020  H10  CO0  28  
CO0  H11  H8   H  0  1  N  N  N  -23.046  -18.844  -3.496   1.727  -2.854   0.625  H11  CO0  29  
CO0  H14  H9   H  0  1  N  N  N  -26.161  -20.474  -1.676  -1.108  -0.313   2.961  H14  CO0  30  
CO0  H12  H10  H  0  1  N  N  N  -27.374  -21.583  -2.399  -1.300   1.432   2.665  H12  CO0  31  
CO0  H13  H11  H  0  1  N  N  N  -25.964  -22.251  -1.509  -2.231   0.258   1.704  H13  CO0  32  
CO0  H15  H12  H  0  1  N  N  N  -25.478  -25.841  -2.176  -1.049  -1.189   0.146  H15  CO0  33  
CO0  H17  H13  H  0  1  N  N  N  -22.847  -25.119   1.097  -5.126  -2.256  -0.498  H17  CO0  34  
CO0  H16  H14  H  0  1  N  N  N  -22.257  -22.935   0.114  -5.603   0.006  -1.339  H16  CO0  35  
#   #
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
CO0  C19  C20  DOUB  Y  N   1  
CO0  C19  C18  SING  Y  N   2  
CO0  C20  C1   SING  Y  N   3  
CO0  N17  C18  SING  N  N   4  
CO0  N17  C15  SING  N  N   5  
CO0  C18  C3   DOUB  Y  N   6  
CO0  O16  C15  DOUB  N  N   7  
CO0  C1   C2   DOUB  Y  N   8  
CO0  C15  C7   SING  N  N   9  
CO0  C3   C2   SING  Y  N  10  
CO0  C3   C4   SING  N  N  11  
CO0  C7   C8   DOUB  N  Z  12  
CO0  C7   N6   SING  N  N  13  
CO0  C4   N6   SING  N  N  14  
CO0  C4   O5   DOUB  N  N  15  
CO0  C8   C9   SING  N  N  16  
CO0  N6   C23  SING  N  N  17  
CO0  C9   C14  DOUB  Y  N  18  
CO0  C9   C10  SING  Y  N  19  
CO0  C14  C13  SING  Y  N  20  
CO0  C10  C11  DOUB  Y  N  21  
CO0  C13  C12  DOUB  Y  N  22  
CO0  C11  C12  SING  Y  N  23  
CO0  C8   H1   SING  N  N  24  
CO0  C10  H2   SING  N  N  25  
CO0  C13  H3   SING  N  N  26  
CO0  C20  H4   SING  N  N  27  
CO0  N17  H8   SING  N  N  28  
CO0  C19  H9   SING  N  N  29  
CO0  C1   H10  SING  N  N  30  
CO0  C2   H11  SING  N  N  31  
CO0  C23  H14  SING  N  N  32  
CO0  C23  H12  SING  N  N  33  
CO0  C23  H13  SING  N  N  34  
CO0  C14  H15  SING  N  N  35  
CO0  C12  H17  SING  N  N  36  
CO0  C11  H16  SING  N  N  37  
#   #
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
CO0  InChI             InChI                 1.03   "InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-"  
CO0  InChIKey          InChI                 1.03   FYVKHLSOIIPVEH-PTNGSMBKSA-N  
CO0  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccccc3"  
CO0  SMILES            CACTVS                3.385  "CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3"  
CO0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1/C(=C\c2ccccc2)/C(=O)Nc3ccccc3C1=O"  
CO0  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C(=Cc2ccccc2)C(=O)Nc3ccccc3C1=O"  
#
_pdbx_chem_comp_identifier.comp_id          CO0
_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       "(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CO0  "Create component"  2019-05-10  PDBJ  
CO0  "Initial release"   2020-03-18  RCSB  
##
