data_A1H18
# 
_chem_comp.id                                    A1H18 
_chem_comp.name                                  "1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 Cl2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-15 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        513.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H18 
_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        8ROY 
_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 
A1H18 C1  C1  C  0 1 Y N N N N N 84.517 90.027 75.147 -0.316 3.306  1.715  C1  A1H18 1  
A1H18 C2  C2  C  0 1 Y N N N N N 85.413 90.558 74.219 0.554  3.660  0.673  C2  A1H18 2  
A1H18 C3  C3  C  0 1 Y N N N N N 84.706 90.903 73.118 0.369  2.765  -0.322 C3  A1H18 3  
A1H18 O4  O1  O  0 1 N N N N N N 86.181 90.858 71.049 1.670  4.082  -2.086 O4  A1H18 4  
A1H18 C7  C4  C  0 1 N N N N N N 79.251 88.487 73.081 -3.068 -0.594 -0.597 C7  A1H18 5  
A1H18 C8  C5  C  0 1 N N N N N N 78.208 89.591 73.256 -4.158 -1.422 0.089  C8  A1H18 6  
A1H18 C9  C6  C  0 1 N N N N N N 78.530 90.403 74.513 -4.736 -0.633 1.266  C9  A1H18 7  
A1H18 C10 C7  C  0 1 N N N N N N 79.943 90.963 74.427 -3.626 -0.357 2.285  C10 A1H18 8  
A1H18 C11 C8  C  0 1 N N N N N N 78.159 90.473 72.035 -5.254 -1.725 -0.900 C11 A1H18 9  
A1H18 C12 C9  C  0 1 N N N N N N 77.588 90.600 69.674 -7.392 -2.743 -1.478 C12 A1H18 10 
A1H18 C13 C10 C  0 1 Y N N N N N 83.435 90.023 70.241 2.465  0.482  -1.300 C13 A1H18 11 
A1H18 C14 C11 C  0 1 Y N N N N N 84.148 88.880 70.603 1.413  -0.278 -1.780 C14 A1H18 12 
A1H18 C15 C12 C  0 1 Y N N N N N 83.805 87.641 70.094 1.288  -1.615 -1.426 C15 A1H18 13 
A1H18 C16 C13 C  0 1 Y N N N N N 82.747 87.521 69.215 2.210  -2.204 -0.589 C16 A1H18 14 
A1H18 C19 C14 C  0 1 Y N N N N N 80.618 90.199 67.998 5.124  -0.618 0.908  C19 A1H18 15 
A1H18 C20 C15 C  0 1 Y N N N N N 80.877 88.864 67.956 4.409  -1.748 0.790  C20 A1H18 16 
A1H18 N   N1  N  0 1 N N N N N N 80.919 89.890 74.216 -2.511 0.312  1.600  N   A1H18 17 
A1H18 C   C16 C  0 1 N N N N N N 84.900 89.524 76.507 -0.469 4.011  3.038  C   A1H18 18 
A1H18 O   O2  O  0 1 Y N N N N N 83.378 90.613 73.293 -0.567 1.885  0.059  O   A1H18 19 
A1H18 C17 C17 C  0 1 Y N N N N N 82.001 88.626 68.820 3.279  -1.450 -0.094 C17 A1H18 20 
A1H18 C18 C18 C  0 1 Y N N N N N 82.366 89.879 69.349 3.413  -0.099 -0.455 C18 A1H18 21 
A1H18 C4  C19 C  0 1 Y N N N N N 83.301 90.074 74.560 -1.001 2.201  1.297  C4  A1H18 22 
A1H18 C5  C20 C  0 1 N N N N N N 81.961 89.664 75.027 -2.022 1.479  2.062  C5  A1H18 23 
A1H18 C6  C21 C  0 1 N N N N N N 80.643 89.098 73.014 -1.939 -0.317 0.401  C6  A1H18 24 
A1H18 N1  N2  N  0 1 N N N N N N 77.685 89.895 70.939 -6.326 -2.448 -0.517 N1  A1H18 25 
A1H18 N2  N3  N  0 1 N N N N N N 83.777 91.305 70.753 2.581  1.828  -1.664 N2  A1H18 26 
A1H18 N3  N4  N  0 1 Y N N N N N 81.507 90.819 68.831 4.544  0.379  0.170  N3  A1H18 27 
A1H18 O1  O3  O  0 1 N N N N N N 81.840 89.139 76.127 -2.428 1.934  3.116  O1  A1H18 28 
A1H18 O2  O4  O  0 1 N N N N N N 78.535 91.642 72.065 -5.173 -1.319 -2.040 O2  A1H18 29 
A1H18 O3  O5  O  0 1 N N N N N N 85.204 92.986 71.845 0.389  2.050  -2.777 O3  A1H18 30 
A1H18 S   S1  S  0 1 N N N N N N 85.104 91.575 71.652 1.222  2.752  -1.864 S   A1H18 31 
A1H18 CL  CL1 CL 0 0 N N N N N N 80.002 87.675 67.027 4.757  -3.273 1.543  CL  A1H18 32 
A1H18 CL1 CL2 CL 0 0 N N N N N N 82.354 85.947 68.604 2.045  -3.875 -0.150 CL1 A1H18 33 
A1H18 H1  H1  H  0 1 N N N N N N 86.478 90.673 74.355 1.243  4.492  0.667  H1  A1H18 34 
A1H18 H2  H2  H  0 1 N N N N N N 79.048 87.938 72.150 -2.673 -1.146 -1.449 H2  A1H18 35 
A1H18 H3  H3  H  0 1 N N N N N N 79.197 87.795 73.934 -3.491 0.351  -0.940 H3  A1H18 36 
A1H18 H4  H4  H  0 1 N N N N N N 77.223 89.120 73.390 -3.729 -2.356 0.453  H4  A1H18 37 
A1H18 H5  H5  H  0 1 N N N N N N 77.814 91.234 74.603 -5.143 0.312  0.906  H5  A1H18 38 
A1H18 H6  H6  H  0 1 N N N N N N 78.450 89.753 75.397 -5.528 -1.214 1.738  H6  A1H18 39 
A1H18 H7  H7  H  0 1 N N N N N N 80.181 91.487 75.365 -4.008 0.288  3.076  H7  A1H18 40 
A1H18 H8  H8  H  0 1 N N N N N N 79.999 91.671 73.587 -3.282 -1.298 2.714  H8  A1H18 41 
A1H18 H9  H9  H  0 1 N N N N N N 77.169 89.928 68.910 -7.820 -1.809 -1.842 H9  A1H18 42 
A1H18 H10 H10 H  0 1 N N N N N N 76.932 91.475 69.791 -6.980 -3.305 -2.316 H10 A1H18 43 
A1H18 H11 H11 H  0 1 N N N N N N 78.589 90.932 69.361 -8.167 -3.332 -0.990 H11 A1H18 44 
A1H18 H12 H12 H  0 1 N N N N N N 84.978 88.964 71.289 0.683  0.172  -2.436 H12 A1H18 45 
A1H18 H13 H13 H  0 1 N N N N N N 84.366 86.765 70.385 0.462  -2.196 -1.808 H13 A1H18 46 
A1H18 H14 H14 H  0 1 N N N N N N 79.828 90.695 67.454 6.023  -0.511 1.497  H14 A1H18 47 
A1H18 H15 H15 H  0 1 N N N N N N 84.840 90.348 77.233 -1.235 4.782  2.953  H15 A1H18 48 
A1H18 H16 H16 H  0 1 N N N N N N 84.212 88.720 76.807 -0.762 3.291  3.802  H16 A1H18 49 
A1H18 H17 H17 H  0 1 N N N N N N 85.929 89.135 76.478 0.480  4.471  3.317  H17 A1H18 50 
A1H18 H18 H18 H  0 1 N N N N N N 81.388 88.292 72.933 -1.456 -1.255 0.675  H18 A1H18 51 
A1H18 H19 H19 H  0 1 N N N N N N 80.710 89.749 72.130 -1.209 0.354  -0.051 H19 A1H18 52 
A1H18 H20 H20 H  0 1 N N N N N N 77.385 88.942 70.986 -6.391 -2.773 0.395  H20 A1H18 53 
A1H18 H21 H21 H  0 1 N N N N N N 83.856 91.907 69.958 3.458  2.219  -1.800 H21 A1H18 54 
A1H18 H22 H22 H  0 1 N N N N N N 81.529 91.798 69.031 4.879  1.287  0.099  H22 A1H18 55 
# 
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 
A1H18 CL  C20 SING N N 1  
A1H18 C20 C19 DOUB Y N 2  
A1H18 C20 C17 SING Y N 3  
A1H18 C19 N3  SING Y N 4  
A1H18 CL1 C16 SING N N 5  
A1H18 C17 C16 DOUB Y N 6  
A1H18 C17 C18 SING Y N 7  
A1H18 N3  C18 SING Y N 8  
A1H18 C16 C15 SING Y N 9  
A1H18 C18 C13 DOUB Y N 10 
A1H18 C12 N1  SING N N 11 
A1H18 C15 C14 DOUB Y N 12 
A1H18 C13 C14 SING Y N 13 
A1H18 C13 N2  SING N N 14 
A1H18 N2  S   SING N N 15 
A1H18 N1  C11 SING N N 16 
A1H18 O4  S   DOUB N N 17 
A1H18 S   O3  DOUB N N 18 
A1H18 S   C3  SING N N 19 
A1H18 C11 O2  DOUB N N 20 
A1H18 C11 C8  SING N N 21 
A1H18 C6  C7  SING N N 22 
A1H18 C6  N   SING N N 23 
A1H18 C7  C8  SING N N 24 
A1H18 C3  O   SING Y N 25 
A1H18 C3  C2  DOUB Y N 26 
A1H18 C8  C9  SING N N 27 
A1H18 O   C4  SING Y N 28 
A1H18 N   C10 SING N N 29 
A1H18 N   C5  SING N N 30 
A1H18 C2  C1  SING Y N 31 
A1H18 C10 C9  SING N N 32 
A1H18 C4  C5  SING N N 33 
A1H18 C4  C1  DOUB Y N 34 
A1H18 C5  O1  DOUB N N 35 
A1H18 C1  C   SING N N 36 
A1H18 C2  H1  SING N N 37 
A1H18 C7  H2  SING N N 38 
A1H18 C7  H3  SING N N 39 
A1H18 C8  H4  SING N N 40 
A1H18 C9  H5  SING N N 41 
A1H18 C9  H6  SING N N 42 
A1H18 C10 H7  SING N N 43 
A1H18 C10 H8  SING N N 44 
A1H18 C12 H9  SING N N 45 
A1H18 C12 H10 SING N N 46 
A1H18 C12 H11 SING N N 47 
A1H18 C14 H12 SING N N 48 
A1H18 C15 H13 SING N N 49 
A1H18 C19 H14 SING N N 50 
A1H18 C   H15 SING N N 51 
A1H18 C   H16 SING N N 52 
A1H18 C   H17 SING N N 53 
A1H18 C6  H18 SING N N 54 
A1H18 C6  H19 SING N N 55 
A1H18 N1  H20 SING N N 56 
A1H18 N2  H21 SING N N 57 
A1H18 N3  H22 SING N N 58 
# 
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 
A1H18 InChI            InChI                1.06  "InChI=1S/C21H22Cl2N4O5S/c1-11-9-16(32-19(11)21(29)27-7-5-12(6-8-27)20(28)24-2)33(30,31)26-15-4-3-13(22)17-14(23)10-25-18(15)17/h3-4,9-10,12,25-26H,5-8H2,1-2H3,(H,24,28)" 
A1H18 InChIKey         InChI                1.06  IUAIKPCCBLHWMQ-UHFFFAOYSA-N                                                                                                                                                
A1H18 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)C1CCN(CC1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34"                                                                                                     
A1H18 SMILES           CACTVS               3.385 "CNC(=O)C1CCN(CC1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34"                                                                                                     
A1H18 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O)Nc3ccc(c4c3[nH]cc4Cl)Cl"                                                                                                         
A1H18 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O)Nc3ccc(c4c3[nH]cc4Cl)Cl"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H18 
_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-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H18 "Create component" 2024-01-15 PDBE 
A1H18 "Initial release"  2024-04-03 RCSB 
# 
