data_A1H4G
# 
_chem_comp.id                                    A1H4G 
_chem_comp.name                                  "3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 Cl N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-14 
_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                        460.962 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4G 
_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        8S0O 
_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 
A1H4G C1   C1  C  0 1 N N N N N N -2.508 10.593 26.530 -3.487 -0.768 2.311  C1   A1H4G 1  
A1H4G C2   C2  C  0 1 Y N N N N N -2.938 9.579  25.512 -3.186 0.279  1.270  C2   A1H4G 2  
A1H4G C5   C3  C  0 1 Y N N N N N -1.514 7.598  22.727 -0.351 2.016  -0.436 C5   A1H4G 3  
A1H4G C6   C4  C  0 1 Y N N N N N -2.322 6.750  22.012 -0.664 2.950  -1.368 C6   A1H4G 4  
A1H4G C8   C5  C  0 1 Y N N N N N -3.582 7.718  23.599 -2.634 2.176  -0.613 C8   A1H4G 5  
A1H4G C10  C6  C  0 1 Y N N N N N -4.298 9.111  25.416 -4.235 0.922  0.629  C10  A1H4G 6  
A1H4G C11  C7  C  0 1 N N N N N N -5.403 9.625  26.328 -5.660 0.574  0.973  C11  A1H4G 7  
A1H4G C13  C8  C  0 1 N N N N N N -7.767 10.078 26.652 -7.222 -1.276 0.997  C13  A1H4G 8  
A1H4G C14  C9  C  0 1 N N N N N N -9.150 10.076 26.008 -7.497 -2.668 0.423  C14  A1H4G 9  
A1H4G C16  C10 C  0 1 N N N N N N -8.082 10.656 23.865 -6.412 -2.029 -1.645 C16  A1H4G 10 
A1H4G C19  C11 C  0 1 Y N N N N N 0.718  7.646  23.689 1.844  2.538  0.629  C19  A1H4G 11 
A1H4G C21  C12 C  0 1 Y N N N N N 2.652  8.500  22.542 3.593  0.912  0.809  C21  A1H4G 12 
A1H4G C24  C13 C  0 1 N N N N N N 5.187  9.915  20.501 5.734  -2.010 0.726  C24  A1H4G 13 
A1H4G C25  C14 C  0 1 Y N N N N N 6.211  8.832  20.309 6.992  -1.460 0.104  C25  A1H4G 14 
A1H4G C26  C15 C  0 1 Y N N N N N 7.525  8.951  19.833 7.374  -1.595 -1.235 C26  A1H4G 15 
A1H4G C31  C16 C  0 1 Y N N N N N 1.876  8.778  21.400 2.734  -0.070 0.128  C31  A1H4G 16 
A1H4G N3   N1  N  0 1 Y N N N N N -1.960 9.131  24.691 -1.934 0.570  0.990  N3   A1H4G 17 
A1H4G C4   C17 C  0 1 Y N N N N N -2.312 8.217  23.724 -1.623 1.487  0.080  C4   A1H4G 18 
A1H4G N7   N2  N  0 1 Y N N N N N -3.579 6.833  22.539 -2.021 3.052  -1.481 N7   A1H4G 19 
A1H4G C9   C18 C  0 1 Y N N N N N -4.603 8.162  24.427 -3.965 1.885  -0.327 C9   A1H4G 20 
A1H4G N12  N3  N  0 1 N N N N N N -6.725 9.715  25.678 -5.999 -0.731 0.391  N12  A1H4G 21 
A1H4G N15  N4  N  0 1 N N N N N N -9.178 10.973 24.818 -7.634 -2.574 -1.038 N15  A1H4G 22 
A1H4G C17  C19 C  0 1 N N N N N N -6.740 10.671 24.577 -6.137 -0.637 -1.070 C17  A1H4G 23 
A1H4G C18  C20 C  0 1 Y N N N N N -0.066 7.871  22.555 1.012  1.606  -0.018 C18  A1H4G 24 
A1H4G C20  C21 C  0 1 Y N N N N N 2.055  7.960  23.697 3.095  2.215  1.031  C20  A1H4G 25 
A1H4G N22  N5  N  0 1 Y N N N N N 3.930  8.884  22.329 4.734  0.301  1.073  N22  A1H4G 26 
A1H4G N23  N6  N  0 1 Y N N N N N 3.942  9.410  21.074 4.661  -1.019 0.614  N23  A1H4G 27 
A1H4G N27  N7  N  0 1 Y N N N N N 8.110  7.758  19.812 8.522  -0.987 -1.395 N27  A1H4G 28 
A1H4G N28  N8  N  0 1 Y N N N N N 7.180  6.888  20.270 8.906  -0.444 -0.162 N28  A1H4G 29 
A1H4G C29  C22 C  0 1 Y N N N N N 6.029  7.497  20.577 7.948  -0.744 0.740  C29  A1H4G 30 
A1H4G C30  C23 C  0 1 Y N N N N N 2.734  9.354  20.487 3.466  -1.240 0.047  C30  A1H4G 31 
A1H4G C32  C24 C  0 1 Y N N N N N 0.520  8.457  21.399 1.438  0.319  -0.271 C32  A1H4G 32 
A1H4G CL33 CL1 CL 0 0 N N N N N N -0.420 8.779  19.993 0.394  -0.808 -1.078 CL33 A1H4G 33 
A1H4G H34  H1  H  0 1 N N N N N N -1.432 10.794 26.417 -3.655 -1.728 1.822  H34  A1H4G 34 
A1H4G H35  H2  H  0 1 N N N N N N -3.073 11.525 26.380 -2.643 -0.853 2.995  H35  A1H4G 35 
A1H4G H36  H3  H  0 1 N N N N N N -2.704 10.204 27.540 -4.379 -0.482 2.867  H36  A1H4G 36 
A1H4G H37  H4  H  0 1 N N N N N N -2.018 6.129  21.182 0.052  3.526  -1.935 H37  A1H4G 37 
A1H4G H40  H5  H  0 1 N N N N N N -5.486 8.944  27.188 -5.772 0.529  2.056  H40  A1H4G 38 
A1H4G H41  H6  H  0 1 N N N N N N -5.122 10.628 26.680 -6.327 1.336  0.571  H41  A1H4G 39 
A1H4G H42  H7  H  0 1 N N N N N N -7.755 9.351  27.478 -8.062 -0.619 0.776  H42  A1H4G 40 
A1H4G H43  H8  H  0 1 N N N N N N -7.556 11.083 27.045 -7.091 -1.348 2.077  H43  A1H4G 41 
A1H4G H45  H9  H  0 1 N N N N N N -9.891 10.426 26.742 -6.668 -3.333 0.668  H45  A1H4G 42 
A1H4G H44  H10 H  0 1 N N N N N N -9.401 9.052  25.694 -8.418 -3.063 0.850  H44  A1H4G 43 
A1H4G H49  H11 H  0 1 N N N N N N -8.074 11.406 23.060 -5.571 -2.687 -1.423 H49  A1H4G 44 
A1H4G H48  H12 H  0 1 N N N N N N -8.253 9.658  23.435 -6.543 -1.957 -2.724 H48  A1H4G 45 
A1H4G H52  H13 H  0 1 N N N N N N 0.266  7.219  24.572 1.476  3.538  0.806  H52  A1H4G 46 
A1H4G H55  H14 H  0 1 N N N N N N 5.602  10.678 21.176 5.442  -2.923 0.209  H55  A1H4G 47 
A1H4G H54  H15 H  0 1 N N N N N N 4.967  10.370 19.524 5.916  -2.230 1.778  H54  A1H4G 48 
A1H4G H56  H16 H  0 1 N N N N N N 7.992  9.876  19.528 6.819  -2.113 -2.003 H56  A1H4G 49 
A1H4G H38  H17 H  0 1 N N N N N N -4.377 6.329  22.207 -2.485 3.654  -2.083 H38  A1H4G 50 
A1H4G H39  H18 H  0 1 N N N N N N -5.609 7.786  24.313 -4.767 2.395  -0.840 H39  A1H4G 51 
A1H4G H47  H20 H  0 1 N N N N N N -9.078 11.920 25.123 -8.440 -2.022 -1.290 H47  A1H4G 52 
A1H4G H50  H22 H  0 1 N N N N N N -5.949 10.407 23.860 -5.215 -0.242 -1.497 H50  A1H4G 53 
A1H4G H51  H23 H  0 1 N N N N N N -6.554 11.680 24.973 -6.965 0.028  -1.315 H51  A1H4G 54 
A1H4G H53  H24 H  0 1 N N N N N N 2.646  7.793  24.586 3.713  2.953  1.522  H53  A1H4G 55 
A1H4G H57  H25 H  0 1 N N N N N N 7.335  5.905  20.368 9.715  0.061  0.011  H57  A1H4G 56 
A1H4G H58  H26 H  0 1 N N N N N N 5.133  7.031  20.960 7.946  -0.465 1.783  H58  A1H4G 57 
A1H4G H59  H27 H  0 1 N N N N N N 2.484  9.694  19.493 3.136  -2.167 -0.398 H59  A1H4G 58 
# 
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 
A1H4G N27  C26 DOUB Y N 1  
A1H4G N27  N28 SING Y N 2  
A1H4G C26  C25 SING Y N 3  
A1H4G CL33 C32 SING N N 4  
A1H4G N28  C29 SING Y N 5  
A1H4G C25  C24 SING N N 6  
A1H4G C25  C29 DOUB Y N 7  
A1H4G C30  N23 SING Y N 8  
A1H4G C30  C31 DOUB Y N 9  
A1H4G C24  N23 SING N N 10 
A1H4G N23  N22 SING Y N 11 
A1H4G C32  C31 SING Y N 12 
A1H4G C32  C18 DOUB Y N 13 
A1H4G C31  C21 SING Y N 14 
A1H4G C6   N7  SING Y N 15 
A1H4G C6   C5  DOUB Y N 16 
A1H4G N22  C21 DOUB Y N 17 
A1H4G N7   C8  SING Y N 18 
A1H4G C21  C20 SING Y N 19 
A1H4G C18  C5  SING N N 20 
A1H4G C18  C19 SING Y N 21 
A1H4G C5   C4  SING Y N 22 
A1H4G C8   C4  DOUB Y N 23 
A1H4G C8   C9  SING Y N 24 
A1H4G C19  C20 DOUB Y N 25 
A1H4G C4   N3  SING Y N 26 
A1H4G C16  C17 SING N N 27 
A1H4G C16  N15 SING N N 28 
A1H4G C9   C10 DOUB Y N 29 
A1H4G C17  N12 SING N N 30 
A1H4G N3   C2  DOUB Y N 31 
A1H4G N15  C14 SING N N 32 
A1H4G C10  C2  SING Y N 33 
A1H4G C10  C11 SING N N 34 
A1H4G C2   C1  SING N N 35 
A1H4G N12  C11 SING N N 36 
A1H4G N12  C13 SING N N 37 
A1H4G C14  C13 SING N N 38 
A1H4G C1   H34 SING N N 39 
A1H4G C1   H35 SING N N 40 
A1H4G C1   H36 SING N N 41 
A1H4G C6   H37 SING N N 42 
A1H4G C11  H40 SING N N 43 
A1H4G C11  H41 SING N N 44 
A1H4G C13  H42 SING N N 45 
A1H4G C13  H43 SING N N 46 
A1H4G C14  H45 SING N N 47 
A1H4G C14  H44 SING N N 48 
A1H4G C16  H49 SING N N 49 
A1H4G C16  H48 SING N N 50 
A1H4G C19  H52 SING N N 51 
A1H4G C24  H55 SING N N 52 
A1H4G C24  H54 SING N N 53 
A1H4G C26  H56 SING N N 54 
A1H4G N7   H38 SING N N 55 
A1H4G C9   H39 SING N N 56 
A1H4G N15  H47 SING N N 57 
A1H4G C17  H50 SING N N 58 
A1H4G C17  H51 SING N N 59 
A1H4G C20  H53 SING N N 60 
A1H4G N28  H57 SING N N 61 
A1H4G C29  H58 SING N N 62 
A1H4G C30  H59 SING N N 63 
# 
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 
A1H4G InChI            InChI                1.06  "InChI=1S/C24H25ClN8/c1-15-17(13-32-6-4-26-5-7-32)8-22-24(30-15)19(11-27-22)18-2-3-21-20(23(18)25)14-33(31-21)12-16-9-28-29-10-16/h2-3,8-11,14,26-27H,4-7,12-13H2,1H3,(H,28,29)" 
A1H4G InChIKey         InChI                1.06  BQVYWLIGMKFZMH-UHFFFAOYSA-N                                                                                                                                                      
A1H4G SMILES_CANONICAL CACTVS               3.385 "Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6"                                                                                                                       
A1H4G SMILES           CACTVS               3.385 "Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6"                                                                                                                       
A1H4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4)Cc5c[nH]nc5)CN6CCNCC6"                                                                                                                 
A1H4G SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4)Cc5c[nH]nc5)CN6CCNCC6"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H4G 
_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-[4-chloranyl-2-(1~{H}-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4G "Create component" 2024-02-14 PDBE 
A1H4G "Initial release"  2024-03-20 RCSB 
# 
