data_A1ECB
# 
_chem_comp.id                                    A1ECB 
_chem_comp.name                                  "1-~{tert}-butyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        226.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECB 
_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        9JMX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECB CAO C1  C 0 1 N N N N N N 15.189 -25.074 14.339 4.172  -0.228 -0.047 CAO A1ECB 1  
A1ECB CAN C2  C 0 1 N N N N N N 14.406 -23.830 14.254 2.760  -0.816 -0.101 CAN A1ECB 2  
A1ECB CAP C3  C 0 1 N N N N N N 14.863 -22.903 15.339 2.543  -1.495 -1.455 CAP A1ECB 3  
A1ECB CAQ C4  C 0 1 N N N N N N 12.927 -24.274 14.472 2.593  -1.846 1.018  CAQ A1ECB 4  
A1ECB CAJ C5  C 0 1 N N N N N N 14.729 -23.180 13.033 1.750  0.287  0.076  CAJ A1ECB 5  
A1ECB NAK N1  N 0 1 N N N N N N 15.085 -23.940 12.018 2.122  1.520  0.243  NAK A1ECB 6  
A1ECB CAL C6  C 0 1 N N N N N N 15.426 -23.178 10.818 1.197  2.623  0.459  CAL A1ECB 7  
A1ECB CAM C7  C 0 1 N N N N N N 14.369 -22.232 10.487 -0.121 2.450  -0.299 CAM A1ECB 8  
A1ECB CAI C8  C 0 1 Y N N N N N 14.379 -21.423 11.544 -0.595 1.031  -0.115 CAI A1ECB 9  
A1ECB CAH C9  C 0 1 Y N N N N N 14.559 -21.874 12.788 0.306  0.008  0.059  CAH A1ECB 10 
A1ECB NAG N2  N 0 1 Y N N N N N 14.492 -20.812 13.570 -0.372 -1.174 0.207  NAG A1ECB 11 
A1ECB CAD C10 C 0 1 Y N N N N N 14.254 -19.744 12.826 -1.713 -0.917 0.125  CAD A1ECB 12 
A1ECB CAE C11 C 0 1 Y N N N N N 14.150 -20.126 11.556 -1.873 0.480  -0.086 CAE A1ECB 13 
A1ECB CAF C12 C 0 1 Y N N N N N 13.893 -19.269 10.570 -3.152 1.044  -0.218 CAF A1ECB 14 
A1ECB CAA C13 C 0 1 Y N N N N N 13.730 -17.939 10.866 -4.222 0.191  -0.136 CAA A1ECB 15 
A1ECB CAB C14 C 0 1 Y N N N N N 13.799 -17.587 12.200 -4.067 -1.171 0.068  CAB A1ECB 16 
A1ECB CAC C15 C 0 1 Y N N N N N 14.077 -18.502 13.180 -2.821 -1.758 0.207  CAC A1ECB 17 
A1ECB H1  H1  H 0 1 N N N N N N 14.953 -25.593 15.280 4.903  -1.027 -0.174 H1  A1ECB 18 
A1ECB H2  H2  H 0 1 N N N N N N 14.937 -25.724 13.488 4.291  0.505  -0.844 H2  A1ECB 19 
A1ECB H3  H3  H 0 1 N N N N N N 16.262 -24.834 14.312 4.327  0.255  0.918  H3  A1ECB 20 
A1ECB H4  H4  H 0 1 N N N N N N 14.641 -23.348 16.320 3.274  -2.293 -1.583 H4  A1ECB 21 
A1ECB H5  H5  H 0 1 N N N N N N 15.947 -22.738 15.248 1.537  -1.914 -1.494 H5  A1ECB 22 
A1ECB H6  H6  H 0 1 N N N N N N 14.337 -21.942 15.246 2.662  -0.762 -2.252 H6  A1ECB 23 
A1ECB H7  H7  H 0 1 N N N N N N 12.830 -24.759 15.454 2.748  -1.362 1.983  H7  A1ECB 24 
A1ECB H8  H8  H 0 1 N N N N N N 12.270 -23.393 14.432 1.587  -2.264 0.979  H8  A1ECB 25 
A1ECB H9  H9  H 0 1 N N N N N N 12.637 -24.983 13.683 3.324  -2.644 0.890  H9  A1ECB 26 
A1ECB H13 H13 H 0 1 N N N N N N 15.564 -23.873 9.977  0.982  2.698  1.525  H13 A1ECB 27 
A1ECB H14 H14 H 0 1 N N N N N N 16.361 -22.626 10.995 1.670  3.548  0.131  H14 A1ECB 28 
A1ECB H15 H15 H 0 1 N N N N N N 14.599 -21.683 9.562  -0.866 3.140  0.100  H15 A1ECB 29 
A1ECB H16 H16 H 0 1 N N N N N N 13.398 -22.739 10.381 0.037  2.650  -1.359 H16 A1ECB 30 
A1ECB H17 H17 H 0 1 N N N N N N 14.603 -20.815 14.564 0.031  -2.045 0.347  H17 A1ECB 31 
A1ECB H18 H18 H 0 1 N N N N N N 13.814 -19.616 9.550  -3.287 2.104  -0.377 H18 A1ECB 32 
A1ECB H19 H19 H 0 1 N N N N N N 13.556 -17.204 10.094 -5.219 0.594  -0.233 H19 A1ECB 33 
A1ECB H20 H20 H 0 1 N N N N N N 13.628 -16.558 12.479 -4.948 -1.794 0.124  H20 A1ECB 34 
A1ECB H21 H21 H 0 1 N N N N N N 14.148 -18.204 14.216 -2.712 -2.821 0.364  H21 A1ECB 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 
A1ECB CAM CAL SING N N 1  
A1ECB CAM CAI SING N N 2  
A1ECB CAF CAA DOUB Y N 3  
A1ECB CAF CAE SING Y N 4  
A1ECB CAL NAK SING N N 5  
A1ECB CAA CAB SING Y N 6  
A1ECB CAI CAE SING Y N 7  
A1ECB CAI CAH DOUB Y N 8  
A1ECB CAE CAD DOUB Y N 9  
A1ECB NAK CAJ DOUB N N 10 
A1ECB CAB CAC DOUB Y N 11 
A1ECB CAH CAJ SING N N 12 
A1ECB CAH NAG SING Y N 13 
A1ECB CAD CAC SING Y N 14 
A1ECB CAD NAG SING Y N 15 
A1ECB CAJ CAN SING N N 16 
A1ECB CAN CAO SING N N 17 
A1ECB CAN CAQ SING N N 18 
A1ECB CAN CAP SING N N 19 
A1ECB CAO H1  SING N N 20 
A1ECB CAO H2  SING N N 21 
A1ECB CAO H3  SING N N 22 
A1ECB CAP H4  SING N N 23 
A1ECB CAP H5  SING N N 24 
A1ECB CAP H6  SING N N 25 
A1ECB CAQ H7  SING N N 26 
A1ECB CAQ H8  SING N N 27 
A1ECB CAQ H9  SING N N 28 
A1ECB CAL H13 SING N N 29 
A1ECB CAL H14 SING N N 30 
A1ECB CAM H15 SING N N 31 
A1ECB CAM H16 SING N N 32 
A1ECB NAG H17 SING N N 33 
A1ECB CAF H18 SING N N 34 
A1ECB CAA H19 SING N N 35 
A1ECB CAB H20 SING N N 36 
A1ECB CAC H21 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 
A1ECB InChI            InChI                1.06  "InChI=1S/C15H18N2/c1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13/h4-7,17H,8-9H2,1-3H3" 
A1ECB InChIKey         InChI                1.06  DVKOBRNFRYPBPD-UHFFFAOYSA-N                                                                  
A1ECB SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)C1=NCCc2c1[nH]c3ccccc23"                                                            
A1ECB SMILES           CACTVS               3.385 "CC(C)(C)C1=NCCc2c1[nH]c3ccccc23"                                                            
A1ECB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C1=NCCc2c1[nH]c3c2cccc3"                                                            
A1ECB SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C1=NCCc2c1[nH]c3c2cccc3"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1ECB 
_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        "1-~{tert}-butyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECB "Create component" 2024-09-25 PDBC 
A1ECB "Initial release"  2025-07-23 RCSB 
# 
