data_SVH
#

_chem_comp.id                                   SVH
_chem_comp.name                                 "3-(6-fluoranyl-1~{H}-indazol-4-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H9 F N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-02
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       256.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SVH
_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       7B3W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
SVH  C1   C1   C  0  1  Y  N  N  -0.086  17.160  29.839  -2.963   1.450  -0.442  C1   SVH   1  
SVH  C2   C2   C  0  1  Y  N  N   0.702  18.195  30.281  -3.576   0.218  -0.351  C2   SVH   2  
SVH  C3   C3   C  0  1  Y  N  N   0.179  19.011  31.278  -2.839  -0.904   0.018  C3   SVH   3  
SVH  C7   C4   C  0  1  Y  N  N  -4.065  18.420  32.353   1.151   1.359   1.525  C7   SVH   4  
SVH  C8   C5   C  0  1  Y  N  N  -5.204  16.503  32.507   2.820   0.457   0.367  C8   SVH   5  
SVH  C9   C6   C  0  1  Y  N  N  -3.951  16.208  31.940   1.656   0.077  -0.239  C9   SVH   6  
SVH  C10  C7   C  0  1  N  N  N  -3.892  14.730  31.671   2.036  -0.782  -1.418  C10  SVH   7  
SVH  C11  C8   C  0  1  N  N  N  -5.997  15.257  32.626   3.947  -0.120  -0.371  C11  SVH   8  
SVH  C12  C9   C  0  1  Y  N  N  -1.244  19.830  32.785  -0.994  -2.066   0.637  C12  SVH   9  
SVH  F    F1   F  0  1  N  N  N   0.411  16.351  28.864  -3.689   2.534  -0.794  F    SVH  10  
SVH  N3   N1   N  0  1  Y  N  N   0.696  20.097  31.909  -3.153  -2.228   0.192  N3   SVH  11  
SVH  N2   N2   N  0  1  Y  N  N  -0.172  20.598  32.835  -1.987  -2.905   0.573  N2   SVH  12  
SVH  C4   C10  C  0  1  Y  N  N  -1.101  18.802  31.825  -1.466  -0.778   0.296  C4   SVH  13  
SVH  C5   C11  C  0  1  Y  N  N  -1.866  17.721  31.332  -0.851   0.488   0.199  C5   SVH  14  
SVH  C    C12  C  0  1  Y  N  N  -1.348  16.896  30.328  -1.608   1.589  -0.169  C    SVH  15  
SVH  C6   C13  C  0  1  Y  N  N  -3.231  17.441  31.852   0.595   0.640   0.489  C6   SVH  16  
SVH  N1   N3   N  0  1  N  N  N  -5.184  14.260  32.127   3.503  -0.844  -1.413  N1   SVH  17  
SVH  O    O1   O  0  1  N  N  N  -7.136  15.144  33.077   5.119   0.041  -0.085  O    SVH  18  
SVH  N    N4   N  0  1  Y  N  N  -5.238  17.855  32.742   2.492   1.251   1.446  N    SVH  19  
SVH  H1   H1   H  0  1  N  N  N   1.686  18.368  29.871  -4.631   0.124  -0.565  H1   SVH  20  
SVH  H2   H2   H  0  1  N  N  N  -3.823  19.470  32.425   0.604   1.919   2.269  H2   SVH  21  
SVH  H3   H3   H  0  1  N  N  N  -3.755  14.529  30.598   1.618  -1.782  -1.305  H3   SVH  22  
SVH  H4   H4   H  0  1  N  N  N  -2.121  19.969  33.400   0.023  -2.313   0.905  H4   SVH  23  
SVH  H5   H5   H  0  1  N  N  N   1.599  20.481  31.719  -4.029  -2.626   0.073  H5   SVH  24  
SVH  H6   H6   H  0  1  N  N  N  -1.925  16.068  29.943  -1.142   2.560  -0.245  H6   SVH  25  
SVH  H7   H7   H  0  1  N  N  N  -6.010  18.350  33.140   3.126   1.665   2.053  H7   SVH  26  
SVH  H8   H8   H  0  1  N  N  N  -3.077  14.258  32.239   1.683  -0.328  -2.344  H8   SVH  27  
SVH  H9   H9   H  0  1  N  N  N  -5.462  13.300  32.084   4.056  -1.324  -2.050  H9   SVH  28  
#   #
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
SVH  F    C1   SING  N  N   1  
SVH  C1   C2   DOUB  Y  N   2  
SVH  C1   C    SING  Y  N   3  
SVH  C2   C3   SING  Y  N   4  
SVH  C    C5   DOUB  Y  N   5  
SVH  C3   C4   DOUB  Y  N   6  
SVH  C3   N3   SING  Y  N   7  
SVH  C5   C4   SING  Y  N   8  
SVH  C5   C6   SING  N  N   9  
SVH  C10  C9   SING  N  N  10  
SVH  C10  N1   SING  N  N  11  
SVH  C4   C12  SING  Y  N  12  
SVH  C6   C9   SING  Y  N  13  
SVH  C6   C7   DOUB  Y  N  14  
SVH  N3   N2   SING  Y  N  15  
SVH  C9   C8   DOUB  Y  N  16  
SVH  N1   C11  SING  N  N  17  
SVH  C7   N    SING  Y  N  18  
SVH  C8   C11  SING  N  N  19  
SVH  C8   N    SING  Y  N  20  
SVH  C11  O    DOUB  N  N  21  
SVH  C12  N2   DOUB  Y  N  22  
SVH  C2   H1   SING  N  N  23  
SVH  C7   H2   SING  N  N  24  
SVH  C10  H3   SING  N  N  25  
SVH  C12  H4   SING  N  N  26  
SVH  N3   H5   SING  N  N  27  
SVH  C    H6   SING  N  N  28  
SVH  N    H7   SING  N  N  29  
SVH  C10  H8   SING  N  N  30  
SVH  N1   H9   SING  N  N  31  
#   #
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
SVH  InChI             InChI                 1.03   "InChI=1S/C13H9FN4O/c14-6-1-7(9-5-17-18-11(9)2-6)8-3-15-12-10(8)4-16-13(12)19/h1-3,5,15H,4H2,(H,16,19)(H,17,18)"  
SVH  InChIKey          InChI                 1.03   HAQWDJLVWPNOMF-UHFFFAOYSA-N  
SVH  SMILES_CANONICAL  CACTVS                3.385  "Fc1cc2[nH]ncc2c(c1)c3c[nH]c4C(=O)NCc34"  
SVH  SMILES            CACTVS                3.385  "Fc1cc2[nH]ncc2c(c1)c3c[nH]c4C(=O)NCc34"  
SVH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cc2c(c1c3c[nH]c4c3CNC4=O)cn[nH]2)F"  
SVH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cc2c(c1c3c[nH]c4c3CNC4=O)cn[nH]2)F"  
#
_pdbx_chem_comp_identifier.comp_id          SVH
_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-(6-fluoranyl-1~{H}-indazol-4-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-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
SVH  "Create component"  2020-12-02  PDBE  
SVH  "Initial release"   2020-12-09  RCSB  
##
