data_T9S
#

_chem_comp.id                                   T9S
_chem_comp.name                                 "ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-18
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       192.214
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9S
_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       5QY4
_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
T9S  C4   C1   C  0  1  Y  N  N  45.755  27.436  28.440   1.885   0.666   0.005  C4   T9S   1  
T9S  C5   C2   C  0  1  Y  N  N  45.228  26.231  27.990   3.197   1.112   0.002  C5   T9S   2  
T9S  C6   C3   C  0  1  Y  N  N  46.078  25.386  27.301   4.221   0.183  -0.002  C6   T9S   3  
T9S  N1   N1   N  0  1  Y  N  N  47.357  25.664  27.044   3.958  -1.109  -0.003  N1   T9S   4  
T9S  C7   C4   C  0  1  Y  N  N  47.820  26.835  27.481   2.721  -1.567  -0.000  C7   T9S   5  
T9S  C8   C5   C  0  1  Y  N  N  47.083  27.760  28.177   1.648  -0.697  -0.002  C8   T9S   6  
T9S  C9   C6   C  0  1  N  N  N  47.383  29.111  28.751   0.160  -0.929  -0.000  C9   T9S   7  
T9S  O1   O1   O  0  1  N  N  N  47.449  30.573  31.145  -2.241   1.758  -0.007  O1   T9S   8  
T9S  C2   C7   C  0  1  N  N  N  46.432  30.002  30.837  -1.824   0.616  -0.004  C2   T9S   9  
T9S  O    O2   O  0  1  N  N  N  45.328  29.950  31.593  -2.689  -0.415   0.000  O    T9S  10  
T9S  C1   C8   C  0  1  N  N  N  45.337  30.772  32.797  -4.104  -0.090   0.000  C1   T9S  11  
T9S  C    C9   C  0  1  N  N  N  44.287  30.282  33.685  -4.925  -1.381   0.005  C    T9S  12  
T9S  N    N2   N  0  1  N  N  N  46.288  29.291  29.705  -0.497   0.383  -0.004  N    T9S  13  
T9S  C3   C10  C  0  1  N  N  N  45.124  28.521  29.263   0.568   1.393   0.010  C3   T9S  14  
T9S  H1   H1   H  0  1  N  N  N  44.197  25.966  28.171   3.416   2.170   0.003  H1   T9S  15  
T9S  H2   H2   H  0  1  N  N  N  45.683  24.444  26.950   5.247   0.519  -0.004  H2   T9S  16  
T9S  H3   H3   H  0  1  N  N  N  48.852  27.074  27.272   2.546  -2.633  -0.001  H3   T9S  17  
T9S  H4   H4   H  0  1  N  N  N  48.359  29.121  29.258  -0.128  -1.489  -0.890  H4   T9S  18  
T9S  H5   H5   H  0  1  N  N  N  47.366  29.888  27.973  -0.127  -1.482   0.894  H5   T9S  19  
T9S  H6   H6   H  0  1  N  N  N  46.314  30.693  33.295  -4.342   0.495   0.888  H6   T9S  20  
T9S  H7   H7   H  0  1  N  N  N  45.143  31.822  32.534  -4.344   0.490  -0.891  H7   T9S  21  
T9S  H8   H8   H  0  1  N  N  N  44.272  30.886  34.604  -4.687  -1.966  -0.883  H8   T9S  22  
T9S  H9   H9   H  0  1  N  N  N  43.313  30.359  33.179  -4.685  -1.961   0.896  H9   T9S  23  
T9S  H10  H10  H  0  1  N  N  N  44.485  29.231  33.941  -5.987  -1.136   0.005  H10  T9S  24  
T9S  H11  H11  H  0  1  N  N  N  44.445  29.138  28.656   0.490   2.013   0.903  H11  T9S  25  
T9S  H12  H12  H  0  1  N  N  N  44.574  28.103  30.119   0.486   2.015  -0.881  H12  T9S  26  
#   #
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
T9S  N1  C6   DOUB  Y  N   1  
T9S  N1  C7   SING  Y  N   2  
T9S  C6  C5   SING  Y  N   3  
T9S  C7  C8   DOUB  Y  N   4  
T9S  C5  C4   DOUB  Y  N   5  
T9S  C8  C4   SING  Y  N   6  
T9S  C8  C9   SING  N  N   7  
T9S  C4  C3   SING  N  N   8  
T9S  C9  N    SING  N  N   9  
T9S  C3  N    SING  N  N  10  
T9S  N   C2   SING  N  N  11  
T9S  C2  O1   DOUB  N  N  12  
T9S  C2  O    SING  N  N  13  
T9S  O   C1   SING  N  N  14  
T9S  C1  C    SING  N  N  15  
T9S  C5  H1   SING  N  N  16  
T9S  C6  H2   SING  N  N  17  
T9S  C7  H3   SING  N  N  18  
T9S  C9  H4   SING  N  N  19  
T9S  C9  H5   SING  N  N  20  
T9S  C1  H6   SING  N  N  21  
T9S  C1  H7   SING  N  N  22  
T9S  C   H8   SING  N  N  23  
T9S  C   H9   SING  N  N  24  
T9S  C   H10  SING  N  N  25  
T9S  C3  H11  SING  N  N  26  
T9S  C3  H12  SING  N  N  27  
#   #
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
T9S  SMILES            ACDLabs               12.01  "c21CN(Cc1cncc2)C(=O)OCC"  
T9S  InChI             InChI                 1.03   "InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3"  
T9S  InChIKey          InChI                 1.03   NXDYQBHSITTWJS-UHFFFAOYSA-N  
T9S  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)N1Cc2ccncc2C1"  
T9S  SMILES            CACTVS                3.385  "CCOC(=O)N1Cc2ccncc2C1"  
T9S  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)N1Cc2ccncc2C1"  
T9S  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)N1Cc2ccncc2C1"  
#   #
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
T9S  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate"  
T9S  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "ethyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-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
T9S  "Create component"  2020-03-18  RCSB  
T9S  "Initial release"   2020-06-10  RCSB  
##
