data_A1AEG
# 
_chem_comp.id                                    A1AEG 
_chem_comp.name                                  "(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H28 N4 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-07 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        588.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEG 
_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        8VW4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AEG C4  C1  C 0  1 Y N N N N N -32.616 0.893  -3.967 -3.880 -1.565 0.560  C4  A1AEG 1  
A1AEG C5  C2  C 0  1 Y N N N N N -33.687 1.363  -3.247 -4.495 -2.300 -0.437 C5  A1AEG 2  
A1AEG C6  C3  C 0  1 Y N N N N N -34.757 1.986  -3.842 -4.740 -1.724 -1.668 C6  A1AEG 3  
A1AEG C7  C4  C 0  1 Y N N N N N -34.772 2.133  -5.213 -4.369 -0.409 -1.905 C7  A1AEG 4  
A1AEG C13 C5  C 0  1 N N S N N N -31.439 0.517  -6.084 -2.855 0.549  1.422  C13 A1AEG 5  
A1AEG C17 C6  C 0  1 N N N N N N -29.674 -2.589 -5.440 -2.316 4.086  1.006  C17 A1AEG 6  
A1AEG C20 C7  C 0  1 N N N N N N -32.159 -1.888 -6.409 -4.503 2.499  1.404  C20 A1AEG 7  
A1AEG C22 C8  C 0  1 N N S N N N -29.261 -0.026 -5.268 -0.948 1.872  1.081  C22 A1AEG 8  
A1AEG C1  C9  C 0  1 N N N N N N -33.777 1.852  -7.454 -3.353 1.757  -1.154 C1  A1AEG 9  
A1AEG C16 C10 C 0  1 N N N N N N -30.038 -1.286 -5.579 -2.183 2.741  1.128  C16 A1AEG 10 
A1AEG C18 C11 C 0  1 N N N N N N -30.576 -3.592 -5.807 -3.582 4.679  1.083  C18 A1AEG 11 
A1AEG C19 C12 C 0  1 N N N N N N -31.805 -3.240 -6.294 -4.675 3.887  1.282  C19 A1AEG 12 
A1AEG C2  C13 C 0  1 Y N N N N N -33.696 1.663  -5.957 -3.752 0.326  -0.902 C2  A1AEG 13 
A1AEG C25 C14 C 0  1 N N N N N N -29.818 2.383  -5.701 -0.627 -0.617 1.298  C25 A1AEG 14 
A1AEG C27 C15 C 0  1 N N N N N N -28.431 2.812  -5.318 0.850  -0.513 1.017  C27 A1AEG 15 
A1AEG C29 C16 C 0  1 Y N N N N N -28.696 4.779  -3.970 2.809  -1.854 1.053  C29 A1AEG 16 
A1AEG C3  C17 C 0  1 Y N N N N N -32.617 1.034  -5.321 -3.514 -0.252 0.329  C3  A1AEG 17 
A1AEG C30 C18 C 0  1 Y N N N N N -28.580 6.179  -3.851 3.465  -3.070 1.277  C30 A1AEG 18 
A1AEG C31 C19 C 0  1 Y N N N N N -28.858 6.780  -2.660 4.809  -3.166 1.068  C31 A1AEG 19 
A1AEG C32 C20 C 0  1 Y N N N N N -29.218 5.940  -1.571 5.500  -2.020 0.628  C32 A1AEG 20 
A1AEG C33 C21 C 0  1 Y N N N N N -29.496 6.489  -0.308 6.884  -2.051 0.393  C33 A1AEG 21 
A1AEG C34 C22 C 0  1 Y N N N N N -29.818 5.667  0.724  7.524  -0.929 -0.032 C34 A1AEG 22 
A1AEG C35 C23 C 0  1 Y N N N N N -29.904 4.282  0.566  6.820  0.262  -0.240 C35 A1AEG 23 
A1AEG C36 C24 C 0  1 Y N N N N N -29.666 3.702  -0.668 5.464  0.325  -0.019 C36 A1AEG 24 
A1AEG C37 C25 C 0  1 Y N N N N N -29.306 4.526  -1.751 4.778  -0.819 0.420  C37 A1AEG 25 
A1AEG C39 C26 C 0  1 N N N N N N -29.750 2.210  -0.886 4.718  1.615  -0.246 C39 A1AEG 26 
A1AEG C40 C27 C 0  1 N N N N N N -28.476 1.540  -0.463 4.232  1.671  -1.671 C40 A1AEG 27 
A1AEG C44 C28 C 0  1 N N N N N N -29.805 4.044  2.930  8.891  1.240  -0.876 C44 A1AEG 28 
A1AEG C45 C29 C 0  1 N N N N N N -28.898 -0.057 -3.773 -0.257 2.018  -0.276 C45 A1AEG 29 
A1AEG C9  C30 C 0  1 N N N N N N -36.598 3.665  -5.011 -5.248 -0.657 -4.100 C9  A1AEG 30 
A1AEG N10 N1  N 1  1 N N N N N N -33.650 1.226  -1.793 -4.890 -3.703 -0.184 N10 A1AEG 31 
A1AEG N15 N2  N 0  1 N N N N N N -31.274 -0.942 -6.041 -3.269 1.953  1.325  N15 A1AEG 32 
A1AEG N24 N3  N 0  1 N N N N N N -30.144 1.081  -5.660 -1.398 0.488  1.270  N24 A1AEG 33 
A1AEG N38 N4  N 0  1 Y N N N N N -29.042 4.002  -2.958 3.459  -0.786 0.642  N38 A1AEG 34 
A1AEG O11 O1  O 0  1 N N N N N N -34.479 1.785  -1.102 -5.432 -4.351 -1.062 O11 A1AEG 35 
A1AEG O12 O2  O -1 1 N N N N N N -32.750 0.593  -1.292 -4.674 -4.211 0.901  O12 A1AEG 36 
A1AEG O21 O3  O 0  1 N N N N N N -33.261 -1.553 -6.832 -5.474 1.781  1.583  O21 A1AEG 37 
A1AEG O26 O4  O 0  1 N N N N N N -30.647 3.196  -6.058 -1.122 -1.695 1.550  O26 A1AEG 38 
A1AEG O28 O5  O 0  1 N N N N N N -28.393 4.230  -5.167 1.472  -1.776 1.260  O28 A1AEG 39 
A1AEG O41 O6  O 0  1 N N N N N N -28.462 0.352  -0.204 3.539  2.735  -2.103 O41 A1AEG 40 
A1AEG O42 O7  O 0  1 N N N N N N -27.367 2.290  -0.385 4.467  0.756  -2.425 O42 A1AEG 41 
A1AEG O43 O8  O 0  1 N N N N N N -30.249 3.545  1.659  7.484  1.369  -0.665 O43 A1AEG 42 
A1AEG O8  O9  O 0  1 N N N N N N -35.833 2.753  -5.813 -4.609 0.159  -3.116 O8  A1AEG 43 
A1AEG H1  H1  H 0  1 N N N N N N -31.785 0.418  -3.466 -3.689 -2.017 1.523  H1  A1AEG 44 
A1AEG H2  H2  H 0  1 N N N N N N -35.576 2.356  -3.243 -5.221 -2.298 -2.447 H2  A1AEG 45 
A1AEG H14 H3  H 0  1 N N N N N N -31.589 0.799  -7.137 -3.140 0.148  2.394  H14 A1AEG 46 
A1AEG H3  H4  H 0  1 N N N N N N -28.700 -2.846 -5.051 -1.442 4.701  0.849  H3  A1AEG 47 
A1AEG H23 H5  H 0  1 N N N N N N -28.337 -0.005 -5.865 -0.263 2.155  1.880  H23 A1AEG 48 
A1AEG H4  H6  H 0  1 N N N N N N -34.269 0.979  -7.908 -2.267 1.825  -1.221 H4  A1AEG 49 
A1AEG H5  H7  H 0  1 N N N N N N -34.359 2.758  -7.678 -3.797 2.100  -2.088 H5  A1AEG 50 
A1AEG H6  H8  H 0  1 N N N N N N -32.762 1.956  -7.866 -3.705 2.382  -0.333 H6  A1AEG 51 
A1AEG H7  H9  H 0  1 N N N N N N -30.306 -4.633 -5.707 -3.693 5.749  0.986  H7  A1AEG 52 
A1AEG H8  H10 H 0  1 N N N N N N -32.505 -4.006 -6.591 -5.661 4.322  1.345  H8  A1AEG 53 
A1AEG H9  H11 H 0  1 N N N N N N -28.150 2.335  -4.368 1.003  -0.227 -0.023 H9  A1AEG 54 
A1AEG H10 H12 H 0  1 N N N N N N -27.724 2.509  -6.104 1.291  0.241  1.670  H10 A1AEG 55 
A1AEG H11 H13 H 0  1 N N N N N N -28.272 6.772  -4.699 2.908  -3.931 1.615  H11 A1AEG 56 
A1AEG H12 H14 H 0  1 N N N N N N -28.807 7.853  -2.548 5.331  -4.096 1.236  H12 A1AEG 57 
A1AEG H13 H15 H 0  1 N N N N N N -29.454 7.558  -0.159 7.439  -2.964 0.550  H13 A1AEG 58 
A1AEG H15 H16 H 0  1 N N N N N N -30.013 6.097  1.695  8.589  -0.957 -0.212 H15 A1AEG 59 
A1AEG H16 H17 H 0  1 N N N N N N -30.585 1.805  -0.295 3.865  1.666  0.431  H16 A1AEG 60 
A1AEG H17 H18 H 0  1 N N N N N N -29.926 2.010  -1.953 5.384  2.458  -0.056 H17 A1AEG 61 
A1AEG H18 H19 H 0  1 N N N N N N -30.143 3.367  3.729  9.297  2.194  -1.213 H18 A1AEG 62 
A1AEG H19 H20 H 0  1 N N N N N N -28.706 4.100  2.938  9.374  0.949  0.057  H19 A1AEG 63 
A1AEG H20 H21 H 0  1 N N N N N N -30.225 5.047  3.097  9.077  0.479  -1.634 H20 A1AEG 64 
A1AEG H21 H22 H 0  1 N N N N N N -28.238 -0.914 -3.573 -0.274 3.064  -0.582 H21 A1AEG 65 
A1AEG H22 H23 H 0  1 N N N N N N -28.381 0.875  -3.502 0.776  1.679  -0.196 H22 A1AEG 66 
A1AEG H24 H24 H 0  1 N N N N N N -29.816 -0.154 -3.175 -0.780 1.414  -1.017 H24 A1AEG 67 
A1AEG H25 H25 H 0  1 N N N N N N -37.414 4.089  -5.614 -4.629 -1.531 -4.304 H25 A1AEG 68 
A1AEG H26 H26 H 0  1 N N N N N N -37.020 3.129  -4.148 -6.221 -0.979 -3.729 H26 A1AEG 69 
A1AEG H27 H27 H 0  1 N N N N N N -35.946 4.476  -4.655 -5.380 -0.083 -5.017 H27 A1AEG 70 
A1AEG H28 H28 H 0  1 N N N N N N -27.582 0.091  0.042  3.248  2.725  -3.025 H28 A1AEG 71 
# 
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 
A1AEG C1  C2  SING N N 1  
A1AEG O21 C20 DOUB N N 2  
A1AEG C20 C19 SING N N 3  
A1AEG C20 N15 SING N N 4  
A1AEG C19 C18 DOUB N N 5  
A1AEG C13 N15 SING N N 6  
A1AEG C13 N24 SING N N 7  
A1AEG C13 C3  SING N N 8  
A1AEG O26 C25 DOUB N N 9  
A1AEG N15 C16 SING N N 10 
A1AEG C2  C3  DOUB Y N 11 
A1AEG C2  C7  SING Y N 12 
A1AEG O8  C7  SING N N 13 
A1AEG O8  C9  SING N N 14 
A1AEG C18 C17 SING N N 15 
A1AEG C25 N24 SING N N 16 
A1AEG C25 C27 SING N N 17 
A1AEG N24 C22 SING N N 18 
A1AEG C16 C17 DOUB N N 19 
A1AEG C16 C22 SING N N 20 
A1AEG C3  C4  SING Y N 21 
A1AEG C27 O28 SING N N 22 
A1AEG C22 C45 SING N N 23 
A1AEG C7  C6  DOUB Y N 24 
A1AEG O28 C29 SING N N 25 
A1AEG C29 C30 DOUB Y N 26 
A1AEG C29 N38 SING Y N 27 
A1AEG C4  C5  DOUB Y N 28 
A1AEG C30 C31 SING Y N 29 
A1AEG C6  C5  SING Y N 30 
A1AEG C5  N10 SING N N 31 
A1AEG N38 C37 DOUB Y N 32 
A1AEG C31 C32 DOUB Y N 33 
A1AEG N10 O12 SING N N 34 
A1AEG N10 O11 DOUB N N 35 
A1AEG C37 C32 SING Y N 36 
A1AEG C37 C36 SING Y N 37 
A1AEG C32 C33 SING Y N 38 
A1AEG C39 C36 SING N N 39 
A1AEG C39 C40 SING N N 40 
A1AEG C36 C35 DOUB Y N 41 
A1AEG C40 O42 DOUB N N 42 
A1AEG C40 O41 SING N N 43 
A1AEG C33 C34 DOUB Y N 44 
A1AEG C35 C34 SING Y N 45 
A1AEG C35 O43 SING N N 46 
A1AEG O43 C44 SING N N 47 
A1AEG C4  H1  SING N N 48 
A1AEG C6  H2  SING N N 49 
A1AEG C13 H14 SING N N 50 
A1AEG C17 H3  SING N N 51 
A1AEG C22 H23 SING N N 52 
A1AEG C1  H4  SING N N 53 
A1AEG C1  H5  SING N N 54 
A1AEG C1  H6  SING N N 55 
A1AEG C18 H7  SING N N 56 
A1AEG C19 H8  SING N N 57 
A1AEG C27 H9  SING N N 58 
A1AEG C27 H10 SING N N 59 
A1AEG C30 H11 SING N N 60 
A1AEG C31 H12 SING N N 61 
A1AEG C33 H13 SING N N 62 
A1AEG C34 H15 SING N N 63 
A1AEG C39 H16 SING N N 64 
A1AEG C39 H17 SING N N 65 
A1AEG C44 H18 SING N N 66 
A1AEG C44 H19 SING N N 67 
A1AEG C44 H20 SING N N 68 
A1AEG C45 H21 SING N N 69 
A1AEG C45 H22 SING N N 70 
A1AEG C45 H24 SING N N 71 
A1AEG C9  H25 SING N N 72 
A1AEG C9  H26 SING N N 73 
A1AEG C9  H27 SING N N 74 
A1AEG O41 H28 SING N N 75 
# 
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 
A1AEG SMILES           ACDLabs              12.01 "O=C(O)Cc1c(OC)ccc2ccc(nc21)OCC(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1C)[N+]([O-])=O"                                                                                                                             
A1AEG InChI            InChI                1.06  "InChI=1S/C30H28N4O9/c1-16-20(12-19(34(39)40)13-24(16)42-4)30-32(17(2)22-6-5-7-26(35)33(22)30)27(36)15-43-25-11-9-18-8-10-23(41-3)21(14-28(37)38)29(18)31-25/h5-13,17,30H,14-15H2,1-4H3,(H,37,38)/t17-,30-/m0/s1" 
A1AEG InChIKey         InChI                1.06  DVMANWDLYSAEPI-ZOKDDAQRSA-N                                                                                                                                                                                       
A1AEG SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc([C@H]2N([C@@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O"                                                                                                                  
A1AEG SMILES           CACTVS               3.385 "COc1cc(cc([CH]2N([CH](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O"                                                                                                                     
A1AEG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC"                                                                                                                   
A1AEG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC"                                                                                                                           
# 
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 
A1AEG "SYSTEMATIC NAME" ACDLabs              12.01 "(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid"                          
A1AEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[7-methoxy-2-[2-[(1~{S},3~{S})-3-(3-methoxy-2-methyl-5-nitro-phenyl)-1-methyl-5-oxidanylidene-1,3-dihydroimidazo[1,5-a]pyridin-2-yl]-2-oxidanylidene-ethoxy]quinolin-8-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEG "Create component" 2024-02-07 RCSB 
A1AEG "Initial release"  2024-07-03 RCSB 
# 
