data_A1IMS
# 
_chem_comp.id                                    A1IMS 
_chem_comp.name                                  "3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-27 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        468.933 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMS 
_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        9GL7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IMS C   C1  C  0 1 N N N N N N 1.463  10.875 -9.833  1.948  0.900  -3.315 C   A1IMS 1  
A1IMS N   N1  N  0 1 N N N N N N 1.014  14.313 -9.667  -0.777 0.922  -1.298 N   A1IMS 2  
A1IMS CL  CL1 CL 0 0 N N N N N N 3.058  10.565 -6.781  3.889  3.044  -1.329 CL  A1IMS 3  
A1IMS C2  C2  C  0 1 Y N N N N N 2.155  12.035 -6.977  2.517  2.369  -0.507 C2  A1IMS 4  
A1IMS C3  C3  C  0 1 Y N N N N N 1.764  12.705 -5.839  2.512  2.282  0.875  C3  A1IMS 5  
A1IMS C4  C4  C  0 1 Y N N N N N 1.087  13.912 -5.973  1.421  1.745  1.533  C4  A1IMS 6  
A1IMS C5  C5  C  0 1 Y N N N N N 0.787  14.438 -7.216  0.330  1.293  0.815  C5  A1IMS 7  
A1IMS C6  C6  C  0 1 Y N N N N N 1.196  13.766 -8.379  0.326  1.378  -0.570 C6  A1IMS 8  
A1IMS C1  C7  C  0 1 Y N N N N N 1.893  12.533 -8.238  1.424  1.924  -1.233 C1  A1IMS 9  
A1IMS O   O1  O  0 1 N N N N N N 2.346  11.874 -9.354  1.424  2.015  -2.590 O   A1IMS 10 
A1IMS C7  C8  C  0 1 Y N N N N N 0.127  15.341 -10.032 -1.849 0.318  -0.636 C7  A1IMS 11 
A1IMS C13 C9  C  0 1 Y N N N N N 0.211  16.749 -9.744  -2.173 -1.016 -0.631 C13 A1IMS 12 
A1IMS N2  N2  N  0 1 Y N N N N N -0.873 17.362 -10.396 -3.303 -1.192 0.145  N2  A1IMS 13 
A1IMS C9  C10 C  0 1 Y N N N N N -1.587 16.421 -11.068 -3.713 -0.023 0.636  C9  A1IMS 14 
A1IMS C10 C11 C  0 1 N N N N N N -2.854 16.626 -11.802 -4.879 0.316  1.530  C10 A1IMS 15 
A1IMS C11 C12 C  0 1 N N N N N N -3.038 15.517 -12.849 -4.524 1.551  2.357  C11 A1IMS 16 
A1IMS N1  N3  N  0 1 N N N N N N -2.625 14.200 -12.366 -3.930 2.617  1.561  N1  A1IMS 17 
A1IMS C12 C13 C  0 1 N N N N N N -1.583 13.986 -11.461 -3.048 2.377  0.562  C12 A1IMS 18 
A1IMS O1  O2  O  0 1 N N N N N N -1.215 12.835 -11.239 -2.452 3.279  0.004  O1  A1IMS 19 
A1IMS C8  C14 C  0 1 Y N N N N N -0.992 15.175 -10.882 -2.845 0.969  0.191  C8  A1IMS 20 
A1IMS C14 C15 C  0 1 Y N N N N N 1.237  17.546 -9.079  -1.438 -2.082 -1.336 C14 A1IMS 21 
A1IMS C18 C16 C  0 1 Y N N N N N 1.076  18.916 -8.742  -0.137 -2.445 -0.944 C18 A1IMS 22 
A1IMS C17 C17 C  0 1 Y N N N N N 2.187  19.637 -8.234  0.512  -3.451 -1.635 C17 A1IMS 23 
A1IMS N3  N4  N  0 1 Y N N N N N 3.414  19.095 -8.077  -0.073 -4.065 -2.646 N3  A1IMS 24 
A1IMS C16 C18 C  0 1 Y N N N N N 3.561  17.794 -8.399  -1.293 -3.755 -3.045 C16 A1IMS 25 
A1IMS C15 C19 C  0 1 Y N N N N N 2.513  16.999 -8.867  -2.017 -2.767 -2.411 C15 A1IMS 26 
A1IMS O2  O3  O  0 1 N N N N N N -0.125 19.588 -8.931  0.471  -1.816 0.096  O2  A1IMS 27 
A1IMS C19 C20 C  0 1 N N N N N N -0.012 20.685 -9.837  1.742  -2.324 0.507  C19 A1IMS 28 
A1IMS C20 C21 C  0 1 N N S N N N -1.434 21.086 -10.264 2.205  -1.584 1.764  C20 A1IMS 29 
A1IMS O3  O4  O  0 1 N N N N N N -1.992 20.029 -10.989 1.382  -1.950 2.894  O3  A1IMS 30 
A1IMS C23 C22 C  0 1 N N N N N N -3.404 20.125 -10.895 2.169  -1.621 4.060  C23 A1IMS 31 
A1IMS C22 C23 C  0 1 N N N N N N -3.733 20.856 -9.585  3.607  -2.053 3.700  C22 A1IMS 32 
A1IMS C21 C24 C  0 1 N N N N N N -2.366 21.324 -9.071  3.632  -2.029 2.155  C21 A1IMS 33 
A1IMS H3  H1  H  0 1 N N N N N N 1.897  10.397 -10.724 1.890  1.102  -4.384 H3  A1IMS 34 
A1IMS H4  H2  H  0 1 N N N N N N 1.307  10.118 -9.050  2.988  0.739  -3.032 H4  A1IMS 35 
A1IMS H2  H3  H  0 1 N N N N N N 0.499  11.334 -10.097 1.366  0.009  -3.081 H2  A1IMS 36 
A1IMS H8  H4  H  0 1 N N N N N N 1.576  13.928 -10.399 -0.798 1.025  -2.262 H8  A1IMS 37 
A1IMS H5  H5  H  0 1 N N N N N N 1.979  12.300 -4.861  3.363  2.633  1.440  H5  A1IMS 38 
A1IMS H6  H6  H  0 1 N N N N N N 0.789  14.451 -5.086  1.422  1.678  2.611  H6  A1IMS 39 
A1IMS H7  H7  H  0 1 N N N N N N 0.238  15.365 -7.292  -0.521 0.873  1.332  H7  A1IMS 40 
A1IMS H   H8  H  0 1 N N N N N N -1.086 18.339 -10.369 -3.736 -2.045 0.308  H   A1IMS 41 
A1IMS H10 H9  H  0 1 N N N N N N -3.694 16.601 -11.093 -5.759 0.525  0.921  H10 A1IMS 42 
A1IMS H9  H10 H  0 1 N N N N N N -2.829 17.603 -12.306 -5.087 -0.524 2.194  H9  A1IMS 43 
A1IMS H12 H11 H  0 1 N N N N N N -4.101 15.471 -13.127 -5.430 1.930  2.830  H12 A1IMS 44 
A1IMS H11 H12 H  0 1 N N N N N N -2.438 15.769 -13.736 -3.817 1.262  3.135  H11 A1IMS 45 
A1IMS H13 H13 H  0 1 N N N N N N -3.121 13.401 -12.706 -4.177 3.535  1.754  H13 A1IMS 46 
A1IMS H16 H14 H  0 1 N N N N N N 2.044  20.672 -7.959  1.512  -3.739 -1.343 H16 A1IMS 47 
A1IMS H15 H15 H  0 1 N N N N N N 4.537  17.345 -8.290  -1.731 -4.284 -3.878 H15 A1IMS 48 
A1IMS H14 H16 H  0 1 N N N N N N 2.685  15.952 -9.068  -3.016 -2.523 -2.742 H14 A1IMS 49 
A1IMS H17 H17 H  0 1 N N N N N N 0.483  21.532 -9.340  1.656  -3.389 0.723  H17 A1IMS 50 
A1IMS H18 H18 H  0 1 N N N N N N 0.573  20.384 -10.719 2.469  -2.173 -0.291 H18 A1IMS 51 
A1IMS H1  H19 H  0 1 N N N N N N -1.383 22.001 -10.872 2.174  -0.507 1.603  H1  A1IMS 52 
A1IMS H24 H20 H  0 1 N N N N N N -3.849 19.119 -10.885 2.131  -0.549 4.252  H24 A1IMS 53 
A1IMS H23 H21 H  0 1 N N N N N N -3.799 20.692 -11.751 1.810  -2.174 4.928  H23 A1IMS 54 
A1IMS H22 H22 H  0 1 N N N N N N -4.209 20.174 -8.865  4.331  -1.345 4.104  H22 A1IMS 55 
A1IMS H21 H23 H  0 1 N N N N N N -4.396 21.714 -9.771  3.809  -3.058 4.071  H21 A1IMS 56 
A1IMS H20 H24 H  0 1 N N N N N N -2.049 20.731 -8.200  3.844  -3.022 1.761  H20 A1IMS 57 
A1IMS H19 H25 H  0 1 N N N N N N -2.392 22.390 -8.799  4.367  -1.309 1.796  H19 A1IMS 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 
A1IMS C   O   SING N N 1  
A1IMS O   C1  SING N N 2  
A1IMS C1  C2  DOUB Y N 3  
A1IMS C3  C2  SING Y N 4  
A1IMS C4  C3  DOUB Y N 5  
A1IMS C5  C4  SING Y N 6  
A1IMS C6  C5  DOUB Y N 7  
A1IMS C1  C6  SING Y N 8  
A1IMS N   C6  SING N N 9  
A1IMS C7  N   SING N N 10 
A1IMS C7  C8  SING Y N 11 
A1IMS C8  C9  DOUB Y N 12 
A1IMS C10 C9  SING N N 13 
A1IMS C11 C10 SING N N 14 
A1IMS N1  C11 SING N N 15 
A1IMS C12 N1  SING N N 16 
A1IMS C8  C12 SING N N 17 
A1IMS O1  C12 DOUB N N 18 
A1IMS C9  N2  SING Y N 19 
A1IMS N2  C13 SING Y N 20 
A1IMS C13 C7  DOUB Y N 21 
A1IMS C14 C13 SING N N 22 
A1IMS C14 C15 DOUB Y N 23 
A1IMS C15 C16 SING Y N 24 
A1IMS C16 N3  DOUB Y N 25 
A1IMS N3  C17 SING Y N 26 
A1IMS C17 C18 DOUB Y N 27 
A1IMS C18 C14 SING Y N 28 
A1IMS O2  C18 SING N N 29 
A1IMS C19 O2  SING N N 30 
A1IMS C20 C19 SING N N 31 
A1IMS C20 C21 SING N N 32 
A1IMS C21 C22 SING N N 33 
A1IMS C22 C23 SING N N 34 
A1IMS C23 O3  SING N N 35 
A1IMS O3  C20 SING N N 36 
A1IMS C2  CL  SING N N 37 
A1IMS C   H3  SING N N 38 
A1IMS C   H4  SING N N 39 
A1IMS C   H2  SING N N 40 
A1IMS N   H8  SING N N 41 
A1IMS C3  H5  SING N N 42 
A1IMS C4  H6  SING N N 43 
A1IMS C5  H7  SING N N 44 
A1IMS N2  H   SING N N 45 
A1IMS C10 H10 SING N N 46 
A1IMS C10 H9  SING N N 47 
A1IMS C11 H12 SING N N 48 
A1IMS C11 H11 SING N N 49 
A1IMS N1  H13 SING N N 50 
A1IMS C17 H16 SING N N 51 
A1IMS C16 H15 SING N N 52 
A1IMS C15 H14 SING N N 53 
A1IMS C19 H17 SING N N 54 
A1IMS C19 H18 SING N N 55 
A1IMS C20 H1  SING N N 56 
A1IMS C23 H24 SING N N 57 
A1IMS C23 H23 SING N N 58 
A1IMS C22 H22 SING N N 59 
A1IMS C22 H21 SING N N 60 
A1IMS C21 H20 SING N N 61 
A1IMS C21 H19 SING N N 62 
# 
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 
A1IMS InChI            InChI                1.06  "InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1" 
A1IMS InChIKey         InChI                1.06  FDWHIPNBDNBCNI-CQSZACIVSA-N                                                                                                                                                                       
A1IMS SMILES_CANONICAL CACTVS               3.385 "COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@@H]5CCCO5"                                                                                                                                     
A1IMS SMILES           CACTVS               3.385 "COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5"                                                                                                                                       
A1IMS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OC[C@@H]5CCCO5)CCNC3=O"                                                                                                                                       
A1IMS SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5CCCO5)CCNC3=O"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IMS 
_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-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{S})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMS "Create component" 2024-08-27 PDBE 
A1IMS "Initial release"  2025-05-14 RCSB 
# 
