data_OGB
#

_chem_comp.id                                   OGB
_chem_comp.name                                 "methyl isoquinoline-5-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H9 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-04
_chem_comp.pdbx_modified_date                   2021-03-26
_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                       187.195
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OGB
_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       6Y89
_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
OGB  N    N1   N  0  1  Y  N  N  17.063  -27.118  -15.183  -3.160   1.309  -0.000  N    OGB   1  
OGB  C    C1   C  0  1  N  N  N  13.071  -28.832  -19.859   4.244   0.545  -0.000  C    OGB   2  
OGB  O    O1   O  0  1  N  N  N  13.663  -27.831  -18.998   3.066  -0.304  -0.000  O    OGB   3  
OGB  C1   C2   C  0  1  N  N  N  14.304  -26.841  -19.614   1.868   0.312   0.000  C1   OGB   4  
OGB  C10  C3   C  0  1  Y  N  N  15.648  -26.341  -17.489  -0.677   0.163   0.001  C10  OGB   5  
OGB  C2   C4   C  0  1  Y  N  N  14.919  -25.894  -18.637   0.630  -0.486   0.000  C2   OGB   6  
OGB  C3   C5   C  0  1  Y  N  N  14.740  -24.546  -18.855   0.679  -1.876   0.000  C3   OGB   7  
OGB  C4   C6   C  0  1  Y  N  N  15.250  -23.608  -17.971  -0.491  -2.624  -0.000  C4   OGB   8  
OGB  C5   C7   C  0  1  Y  N  N  15.942  -23.997  -16.860  -1.721  -2.039  -0.000  C5   OGB   9  
OGB  C6   C8   C  0  1  Y  N  N  16.156  -25.370  -16.588  -1.845  -0.641   0.000  C6   OGB  10  
OGB  C7   C9   C  0  1  Y  N  N  16.851  -25.839  -15.450  -3.096  -0.003  -0.000  C7   OGB  11  
OGB  C8   C10  C  0  1  Y  N  N  16.583  -28.019  -16.050  -2.083   2.080   0.000  C8   OGB  12  
OGB  C9   C11  C  0  1  Y  N  N  15.894  -27.702  -17.181  -0.824   1.556   0.000  C9   OGB  13  
OGB  O1   O2   O  0  1  N  N  N  14.367  -26.740  -20.814   1.808   1.526  -0.000  O1   OGB  14  
OGB  H1   H1   H  0  1  N  N  N  12.571  -29.596  -19.245   4.238   1.174  -0.890  H1   OGB  15  
OGB  H2   H2   H  0  1  N  N  N  12.334  -28.355  -20.522   4.238   1.175   0.890  H2   OGB  16  
OGB  H3   H3   H  0  1  N  N  N  13.857  -29.306  -20.465   5.140  -0.076  -0.000  H3   OGB  17  
OGB  H4   H4   H  0  1  N  N  N  14.195  -24.215  -19.727   1.635  -2.377  -0.000  H4   OGB  18  
OGB  H5   H5   H  0  1  N  N  N  15.098  -22.556  -18.163  -0.423  -3.702  -0.000  H5   OGB  19  
OGB  H6   H6   H  0  1  N  N  N  16.330  -23.251  -16.183  -2.607  -2.656  -0.001  H6   OGB  20  
OGB  H7   H7   H  0  1  N  N  N  17.233  -25.107  -14.754  -4.003  -0.589  -0.000  H7   OGB  21  
OGB  H8   H8   H  0  1  N  N  N  16.753  -29.064  -15.838  -2.205   3.154  -0.000  H8   OGB  22  
OGB  H9   H9   H  0  1  N  N  N  15.538  -28.482  -17.838   0.042   2.202   0.001  H9   OGB  23  
#   #
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
OGB  O1   C1   DOUB  N  N   1  
OGB  C    O    SING  N  N   2  
OGB  C1   O    SING  N  N   3  
OGB  C1   C2   SING  N  N   4  
OGB  C3   C2   DOUB  Y  N   5  
OGB  C3   C4   SING  Y  N   6  
OGB  C2   C10  SING  Y  N   7  
OGB  C4   C5   DOUB  Y  N   8  
OGB  C10  C9   DOUB  Y  N   9  
OGB  C10  C6   SING  Y  N  10  
OGB  C9   C8   SING  Y  N  11  
OGB  C5   C6   SING  Y  N  12  
OGB  C6   C7   DOUB  Y  N  13  
OGB  C8   N    DOUB  Y  N  14  
OGB  C7   N    SING  Y  N  15  
OGB  C    H1   SING  N  N  16  
OGB  C    H2   SING  N  N  17  
OGB  C    H3   SING  N  N  18  
OGB  C3   H4   SING  N  N  19  
OGB  C4   H5   SING  N  N  20  
OGB  C5   H6   SING  N  N  21  
OGB  C7   H7   SING  N  N  22  
OGB  C8   H8   SING  N  N  23  
OGB  C9   H9   SING  N  N  24  
#   #
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
OGB  InChI             InChI                 1.03   "InChI=1S/C11H9NO2/c1-14-11(13)10-4-2-3-8-7-12-6-5-9(8)10/h2-7H,1H3"  
OGB  InChIKey          InChI                 1.03   AYIKNXKAUAUIBW-UHFFFAOYSA-N  
OGB  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1cccc2cnccc12"  
OGB  SMILES            CACTVS                3.385  "COC(=O)c1cccc2cnccc12"  
OGB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)c1cccc2c1ccnc2"  
OGB  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)c1cccc2c1ccnc2"  
#
_pdbx_chem_comp_identifier.comp_id          OGB
_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       "methyl isoquinoline-5-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OGB  "Create component"  2020-03-04  PDBE  
OGB  "Initial release"   2021-03-31  RCSB  
##
