data_A1H4R
# 
_chem_comp.id                                    A1H4R 
_chem_comp.name                                  "3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        320.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4R 
_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        8S0J 
_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.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 
A1H4R C2   C1  C  0 1 N N N N N N -7.399 10.231 24.670 6.717  -1.042 -0.474 C2   A1H4R 1  
A1H4R C3   C2  C  0 1 N N N N N N -6.393 10.674 25.712 5.307  -0.460 -0.599 C3   A1H4R 2  
A1H4R C5   C3  C  0 1 Y N N N N N -4.476 9.062  25.425 3.066  -0.361 0.458  C5   A1H4R 3  
A1H4R C6   C4  C  0 1 Y N N N N N -3.201 9.602  25.541 2.084  -1.056 -0.230 C6   A1H4R 4  
A1H4R C8   C5  C  0 1 Y N N N N N -2.392 8.256  23.848 0.526  0.593  0.183  C8   A1H4R 5  
A1H4R C10  C6  C  0 1 Y N N N N N -2.241 6.742  22.210 -0.460 2.503  0.915  C10  A1H4R 6  
A1H4R C12  C7  C  0 1 Y N N N N N -3.621 7.682  23.680 1.467  1.348  0.904  C12  A1H4R 7  
A1H4R C13  C8  C  0 1 Y N N N N N -4.691 8.073  24.465 2.764  0.859  1.036  C13  A1H4R 8  
A1H4R C14  C9  C  0 1 Y N N N N N -0.082 7.959  22.724 -2.015 0.995  -0.406 C14  A1H4R 9  
A1H4R C15  C10 C  0 1 Y N N N N N 0.776  7.824  23.817 -2.536 1.754  -1.452 C15  A1H4R 10 
A1H4R C16  C11 C  0 1 Y N N N N N 2.133  8.081  23.694 -3.740 1.400  -2.027 C16  A1H4R 11 
A1H4R N1   N1  N  0 1 N N N N N N -7.830 11.361 23.807 7.536  -0.587 -1.606 N1   A1H4R 12 
A1H4R C4   C12 C  0 1 N N N N N N -5.602 9.531  26.312 4.455  -0.933 0.581  C4   A1H4R 13 
A1H4R N7   N2  N  0 1 Y N N N N N -2.150 9.228  24.779 0.865  -0.576 -0.350 N7   A1H4R 14 
A1H4R C9   C13 C  0 1 Y N N N N N -1.523 7.667  22.925 -0.723 1.371  0.215  C9   A1H4R 15 
A1H4R N11  N3  N  0 1 Y N N N N N -3.525 6.758  22.678 0.839  2.497  1.331  N11  A1H4R 16 
A1H4R C17  C14 C  0 1 Y N N N N N 2.649  8.477  22.480 -4.431 0.294  -1.566 C17  A1H4R 17 
A1H4R C18  C15 C  0 1 Y N N N N N 1.814  8.615  21.388 -3.920 -0.465 -0.527 C18  A1H4R 18 
A1H4R CL19 CL1 CL 0 0 N N N N N N 2.485  9.115  19.869 -4.798 -1.847 0.049  CL19 A1H4R 19 
A1H4R C20  C16 C  0 1 Y N N N N N 0.454  8.360  21.500 -2.718 -0.116 0.060  C20  A1H4R 20 
A1H4R CL21 CL2 CL 0 0 N N N N N N -0.556 8.543  20.120 -2.078 -1.068 1.362  CL21 A1H4R 21 
A1H4R H26  H1  H  0 1 N N N N N N -8.281 9.815  25.180 7.168  -0.704 0.459  H26  A1H4R 22 
A1H4R H27  H2  H  0 1 N N N N N N -6.941 9.455  24.039 6.663  -2.130 -0.479 H27  A1H4R 23 
A1H4R H28  H3  H  0 1 N N N N N N -5.689 11.375 25.240 5.362  0.628  -0.594 H28  A1H4R 24 
A1H4R H29  H4  H  0 1 N N N N N N -6.933 11.186 26.522 4.856  -0.798 -1.531 H29  A1H4R 25 
A1H4R H32  H5  H  0 1 N N N N N N -3.040 10.367 26.286 2.324  -2.010 -0.676 H32  A1H4R 26 
A1H4R H33  H6  H  0 1 N N N N N N -1.860 6.114  21.419 -1.173 3.288  1.116  H33  A1H4R 27 
A1H4R H34  H7  H  0 1 N N N N N N -5.665 7.625  24.338 3.514  1.417  1.577  H34  A1H4R 28 
A1H4R H35  H8  H  0 1 N N N N N N 0.377  7.515  24.772 -1.998 2.618  -1.813 H35  A1H4R 29 
A1H4R H36  H9  H  0 1 N N N N N N 2.784  7.971  24.549 -4.143 1.988  -2.838 H36  A1H4R 30 
A1H4R H24  H10 H  0 1 N N N N N N -8.492 11.033 23.133 7.548  0.420  -1.662 H24  A1H4R 31 
A1H4R H22  H11 H  0 1 N N N N N N -8.253 12.069 24.372 8.472  -0.958 -1.547 H22  A1H4R 32 
A1H4R H31  H13 H  0 1 N N N N N N -6.285 8.687  26.487 4.401  -2.022 0.576  H31  A1H4R 33 
A1H4R H30  H14 H  0 1 N N N N N N -5.177 9.864  27.270 4.906  -0.596 1.514  H30  A1H4R 34 
A1H4R H25  H15 H  0 1 N N N N N N -4.273 6.186  22.342 1.260  3.201  1.849  H25  A1H4R 35 
A1H4R H37  H16 H  0 1 N N N N N N 3.705  8.679  22.382 -5.373 0.022  -2.019 H37  A1H4R 36 
# 
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 
A1H4R CL19 C18 SING N N 1  
A1H4R CL21 C20 SING N N 2  
A1H4R C18  C20 DOUB Y N 3  
A1H4R C18  C17 SING Y N 4  
A1H4R C20  C14 SING Y N 5  
A1H4R C10  N11 SING Y N 6  
A1H4R C10  C9  DOUB Y N 7  
A1H4R C17  C16 DOUB Y N 8  
A1H4R N11  C12 SING Y N 9  
A1H4R C14  C9  SING N N 10 
A1H4R C14  C15 DOUB Y N 11 
A1H4R C9   C8  SING Y N 12 
A1H4R C12  C8  DOUB Y N 13 
A1H4R C12  C13 SING Y N 14 
A1H4R C16  C15 SING Y N 15 
A1H4R N1   C2  SING N N 16 
A1H4R C8   N7  SING Y N 17 
A1H4R C13  C5  DOUB Y N 18 
A1H4R C2   C3  SING N N 19 
A1H4R N7   C6  DOUB Y N 20 
A1H4R C5   C6  SING Y N 21 
A1H4R C5   C4  SING N N 22 
A1H4R C3   C4  SING N N 23 
A1H4R C2   H26 SING N N 24 
A1H4R C2   H27 SING N N 25 
A1H4R C3   H28 SING N N 26 
A1H4R C3   H29 SING N N 27 
A1H4R C6   H32 SING N N 28 
A1H4R C10  H33 SING N N 29 
A1H4R C13  H34 SING N N 30 
A1H4R C15  H35 SING N N 31 
A1H4R C16  H36 SING N N 32 
A1H4R N1   H24 SING N N 33 
A1H4R N1   H22 SING N N 34 
A1H4R C4   H31 SING N N 35 
A1H4R C4   H30 SING N N 36 
A1H4R N11  H25 SING N N 37 
A1H4R C17  H37 SING N N 38 
# 
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 
A1H4R InChI            InChI                1.06  "InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2" 
A1H4R InChIKey         InChI                1.06  KUEONYYDILYQIB-UHFFFAOYSA-N                                                                                      
A1H4R SMILES_CANONICAL CACTVS               3.385 "NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1"                                                                           
A1H4R SMILES           CACTVS               3.385 "NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1"                                                                           
A1H4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN"                                                                       
A1H4R SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H4R 
_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-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4R "Create component" 2024-02-15 PDBE 
A1H4R "Initial release"  2024-03-20 RCSB 
# 
