data_A1BCG
# 
_chem_comp.id                                    A1BCG 
_chem_comp.name                                  "2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        297.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCG 
_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        7HIM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BCG N1  N1  N 0 1 Y N N N N N 20.112 6.348  15.532 2.152  -1.576 -0.741 N1  A1BCG 1  
A1BCG C4  C1  C 0 1 Y N N N N N 18.971 5.663  15.703 1.135  -0.747 -0.698 C4  A1BCG 2  
A1BCG C5  C2  C 0 1 Y N N N N N 17.724 6.240  15.940 1.277  0.557  -0.206 C5  A1BCG 3  
A1BCG C6  C3  C 0 1 Y N N N N N 17.636 7.630  16.017 2.530  0.978  0.249  C6  A1BCG 4  
A1BCG C7  C4  C 0 1 Y N N N N N 18.795 8.376  15.846 3.585  0.070  0.189  C7  A1BCG 5  
A1BCG C8  C5  C 0 1 N N N N N N 16.509 5.403  16.097 0.121  1.472  -0.168 C8  A1BCG 6  
A1BCG C10 C6  C 0 1 N N N N N N 16.102 2.036  15.033 -3.451 1.364  -1.082 C10 A1BCG 7  
A1BCG C13 C7  C 0 1 N N N N N N 19.882 0.600  16.202 -4.593 -1.809 1.441  C13 A1BCG 8  
A1BCG C15 C8  C 0 1 N N N N N N 17.461 0.533  16.421 -3.378 -0.980 -0.443 C15 A1BCG 9  
A1BCG O2  O1  O 0 1 N N N N N N 16.414 0.111  16.908 -2.630 -1.179 -1.387 O2  A1BCG 10 
A1BCG C14 C9  C 0 1 N N N N N N 18.772 0.080  16.780 -3.757 -2.047 0.389  C14 A1BCG 11 
A1BCG C12 C10 C 0 1 N N N N N N 19.772 1.602  15.230 -5.059 -0.507 1.664  C12 A1BCG 12 
A1BCG C11 C11 C 0 1 N N N N N N 18.551 2.044  14.874 -4.679 0.498  0.840  C11 A1BCG 13 
A1BCG N2  N2  N 0 1 N N N N N N 17.419 1.529  15.447 -3.847 0.259  -0.206 N2  A1BCG 14 
A1BCG C9  C12 C 0 1 N N N N N N 15.657 3.207  15.867 -2.174 2.011  -0.542 C9  A1BCG 15 
A1BCG O1  O2  O 0 1 N N N N N N 16.788 4.098  16.050 -1.082 1.057  -0.609 O1  A1BCG 16 
A1BCG O   O3  O 0 1 N N N N N N 15.397 5.841  16.244 0.254  2.601  0.261  O   A1BCG 17 
A1BCG C1  C13 C 0 1 Y N N N N N 19.134 9.772  15.843 5.002  0.126  0.556  C1  A1BCG 18 
A1BCG C   C14 C 0 1 N N N N N N 18.201 10.925 16.064 5.731  1.304  1.148  C   A1BCG 19 
A1BCG C3  C15 C 0 1 Y N N N N N 19.981 7.677  15.608 3.362  -1.225 -0.321 C3  A1BCG 20 
A1BCG N   N3  N 0 1 Y N N N N N 20.994 8.582  15.461 4.560  -1.890 -0.261 N   A1BCG 21 
A1BCG C2  C16 C 0 1 Y N N N N N 20.477 9.844  15.605 5.526  -1.074 0.263  C2  A1BCG 22 
A1BCG H5  H1  H 0 1 N N N N N N 19.022 4.585  15.653 0.169  -1.077 -1.051 H5  A1BCG 23 
A1BCG H6  H2  H 0 1 N N N N N N 16.689 8.115  16.205 2.676  1.976  0.634  H6  A1BCG 24 
A1BCG H9  H3  H 0 1 N N N N N N 15.363 1.227  15.134 -3.268 0.983  -2.087 H9  A1BCG 25 
A1BCG H10 H4  H 0 1 N N N N N N 16.158 2.351  13.981 -4.249 2.106  -1.115 H10 A1BCG 26 
A1BCG H13 H5  H 0 1 N N N N N N 20.858 0.239  16.493 -4.895 -2.617 2.091  H13 A1BCG 27 
A1BCG H14 H6  H 0 1 N N N N N N 18.878 -0.692 17.527 -3.390 -3.045 0.199  H14 A1BCG 28 
A1BCG H12 H7  H 0 1 N N N N N N 20.657 2.016  14.771 -5.722 -0.305 2.493  H12 A1BCG 29 
A1BCG H11 H8  H 0 1 N N N N N N 18.463 2.817  14.125 -5.042 1.500  1.017  H11 A1BCG 30 
A1BCG H7  H9  H 0 1 N N N N N N 15.302 2.852  16.846 -1.929 2.887  -1.143 H7  A1BCG 31 
A1BCG H8  H10 H 0 1 N N N N N N 14.844 3.741  15.354 -2.330 2.313  0.494  H8  A1BCG 32 
A1BCG H2  H11 H 0 1 N N N N N N 17.787 11.253 15.099 6.139  1.920  0.347  H2  A1BCG 33 
A1BCG H1  H12 H 0 1 N N N N N N 17.381 10.611 16.727 5.039  1.897  1.746  H1  A1BCG 34 
A1BCG H   H13 H 0 1 N N N N N N 18.750 11.757 16.529 6.544  0.948  1.781  H   A1BCG 35 
A1BCG H4  H14 H 0 1 N N N N N N 21.952 8.361  15.279 4.702  -2.806 -0.548 H4  A1BCG 36 
A1BCG H3  H15 H 0 1 N N N N N N 21.047 10.759 15.540 6.558  -1.354 0.417  H3  A1BCG 37 
# 
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 
A1BCG C   C1  SING N N 1  
A1BCG C1  C2  DOUB Y N 2  
A1BCG C2  N   SING Y N 3  
A1BCG N   C3  SING Y N 4  
A1BCG C3  N1  SING Y N 5  
A1BCG N1  C4  DOUB Y N 6  
A1BCG C4  C5  SING Y N 7  
A1BCG C6  C5  DOUB Y N 8  
A1BCG C7  C6  SING Y N 9  
A1BCG C1  C7  SING Y N 10 
A1BCG C3  C7  DOUB Y N 11 
A1BCG C5  C8  SING N N 12 
A1BCG O   C8  DOUB N N 13 
A1BCG C8  O1  SING N N 14 
A1BCG O1  C9  SING N N 15 
A1BCG C9  C10 SING N N 16 
A1BCG C10 N2  SING N N 17 
A1BCG N2  C11 SING N N 18 
A1BCG C11 C12 DOUB N N 19 
A1BCG C12 C13 SING N N 20 
A1BCG C13 C14 DOUB N N 21 
A1BCG C14 C15 SING N N 22 
A1BCG N2  C15 SING N N 23 
A1BCG C15 O2  DOUB N N 24 
A1BCG C4  H5  SING N N 25 
A1BCG C6  H6  SING N N 26 
A1BCG C10 H9  SING N N 27 
A1BCG C10 H10 SING N N 28 
A1BCG C13 H13 SING N N 29 
A1BCG C14 H14 SING N N 30 
A1BCG C12 H12 SING N N 31 
A1BCG C11 H11 SING N N 32 
A1BCG C9  H7  SING N N 33 
A1BCG C9  H8  SING N N 34 
A1BCG C   H2  SING N N 35 
A1BCG C   H1  SING N N 36 
A1BCG C   H   SING N N 37 
A1BCG N   H4  SING N N 38 
A1BCG C2  H3  SING N N 39 
# 
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 
A1BCG SMILES           ACDLabs              14.52   "Cc1c[NH]c2ncc(cc12)C(=O)OCCN1C=CC=CC1=O"                                                                               
A1BCG InChI            InChI                1.06    "InChI=1S/C16H15N3O3/c1-11-9-17-15-13(11)8-12(10-18-15)16(21)22-7-6-19-5-3-2-4-14(19)20/h2-5,8-10H,6-7H2,1H3,(H,17,18)" 
A1BCG InChIKey         InChI                1.06    ZRILZYBLLVDYLN-UHFFFAOYSA-N                                                                                             
A1BCG SMILES_CANONICAL CACTVS               3.385   "Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O"                                                                               
A1BCG SMILES           CACTVS               3.385   "Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O"                                                                               
A1BCG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O"                                                                               
A1BCG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O"                                                                               
# 
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 
A1BCG "SYSTEMATIC NAME" ACDLabs              14.52   "2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate"          
A1BCG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-oxidanylidenepyridin-1-yl)ethyl 3-methyl-1~{H}-pyrrolo[2,3-b]pyridine-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 
A1BCG "Create component" 2024-10-04 RCSB 
A1BCG "Initial release"  2024-10-16 RCSB 
# 
