data_A1H1P
# 
_chem_comp.id                                    A1H1P 
_chem_comp.name                                  "Veralipride, (S)-" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide; Veralipride" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-03 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        383.463 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1P 
_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        8RLO 
_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 
A1H1P O   O1  O 0 1 N N N N N N 31.673 37.637 57.027 4.442  -2.361 0.303  O   A1H1P 1  
A1H1P C1  C1  C 0 1 Y N N N N N 29.862 36.105 57.557 3.780  -0.094 0.034  C1  A1H1P 2  
A1H1P O4  O2  O 0 1 N N N N N N 28.776 33.208 58.577 4.524  2.707  0.225  O4  A1H1P 3  
A1H1P S   S1  S 0 1 N N N N N N 27.942 34.369 58.226 3.208  2.556  -0.289 S   A1H1P 4  
A1H1P O3  O3  O 0 1 N N N N N N 27.626 35.317 59.284 2.100  3.312  0.179  O3  A1H1P 5  
A1H1P N   N1  N 0 1 N N N N N N 26.577 33.895 57.606 3.307  2.832  -1.919 N   A1H1P 6  
A1H1P C   C2  C 0 1 Y N N N N N 28.876 35.276 57.040 2.781  0.860  -0.072 C   A1H1P 7  
A1H1P C16 C3  C 0 1 Y N N N N N 28.647 35.213 55.678 1.455  0.489  -0.010 C16 A1H1P 8  
A1H1P C6  C4  C 0 1 Y N N N N N 29.443 35.937 54.792 1.113  -0.855 0.162  C6  A1H1P 9  
A1H1P C4  C5  C 0 1 Y N N N N N 30.434 36.734 55.311 2.122  -1.819 0.269  C4  A1H1P 10 
A1H1P O1  O4  O 0 1 N N N N N N 31.241 37.452 54.447 1.801  -3.127 0.436  O1  A1H1P 11 
A1H1P C5  C6  C 0 1 N N N N N N 32.579 36.993 54.264 1.632  -3.910 -0.748 C5  A1H1P 12 
A1H1P C2  C7  C 0 1 Y N N N N N 30.630 36.834 56.678 3.456  -1.429 0.205  C2  A1H1P 13 
A1H1P C3  C8  C 0 1 N N N N N N 31.913 37.796 58.403 5.789  -1.890 0.223  C3  A1H1P 14 
A1H1P C7  C9  C 0 1 N N N N N N 29.288 35.753 53.323 -0.306 -1.255 0.229  C7  A1H1P 15 
A1H1P O2  O5  O 0 1 N N N N N N 29.798 34.795 52.751 -0.600 -2.425 0.378  O2  A1H1P 16 
A1H1P N1  N2  N 0 1 N N N N N N 28.714 36.760 52.666 -1.275 -0.324 0.125  N1  A1H1P 17 
A1H1P C8  C10 C 0 1 N N N N N N 28.875 36.953 51.233 -2.683 -0.722 0.192  C8  A1H1P 18 
A1H1P C9  C11 C 0 1 N N S N N N 30.260 37.501 50.911 -3.567 0.527  0.176  C9  A1H1P 19 
A1H1P N2  N3  N 0 1 N N N N N N 30.549 37.331 49.472 -5.002 0.147  0.236  N2  A1H1P 20 
A1H1P C13 C12 C 0 1 N N N N N N 31.494 36.234 49.179 -5.506 -0.217 -1.095 C13 A1H1P 21 
A1H1P C14 C13 C 0 1 N N N N N N 32.608 36.091 50.186 -6.818 -0.946 -0.954 C14 A1H1P 22 
A1H1P C15 C14 C 0 1 N N N N N N 32.946 35.058 50.816 -7.879 -0.513 -1.588 C15 A1H1P 23 
A1H1P C12 C15 C 0 1 N N N N N N 31.085 38.630 49.001 -5.681 1.365  0.748  C12 A1H1P 24 
A1H1P C11 C16 C 0 1 N N N N N N 30.378 39.670 49.848 -4.725 1.919  1.826  C11 A1H1P 25 
A1H1P C10 C17 C 0 1 N N N N N N 30.332 39.023 51.188 -3.334 1.368  1.449  C10 A1H1P 26 
A1H1P H2  H1  H 0 1 N N N N N N 30.022 36.176 58.623 4.816  0.205  -0.020 H2  A1H1P 27 
A1H1P H   H2  H 0 1 N N N N N N 26.059 33.382 58.291 4.141  3.138  -2.309 H   A1H1P 28 
A1H1P H1  H3  H 0 1 N N N N N N 26.048 34.693 57.317 2.532  2.687  -2.483 H1  A1H1P 29 
A1H1P H24 H4  H 0 1 N N N N N N 27.845 34.598 55.298 0.681  1.238  -0.093 H24 A1H1P 30 
A1H1P H7  H5  H 0 1 N N N N N N 33.100 37.654 53.556 0.830  -3.486 -1.352 H7  A1H1P 31 
A1H1P H6  H6  H 0 1 N N N N N N 33.105 37.002 55.230 2.559  -3.907 -1.321 H6  A1H1P 32 
A1H1P H8  H7  H 0 1 N N N N N N 32.564 35.968 53.865 1.378  -4.933 -0.473 H8  A1H1P 33 
A1H1P H5  H8  H 0 1 N N N N N N 32.775 38.463 58.551 5.946  -1.399 -0.737 H5  A1H1P 34 
A1H1P H3  H9  H 0 1 N N N N N N 31.025 38.234 58.882 5.975  -1.181 1.030  H3  A1H1P 35 
A1H1P H4  H10 H 0 1 N N N N N N 32.126 36.815 58.854 6.474  -2.733 0.316  H4  A1H1P 36 
A1H1P H9  H11 H 0 1 N N N N N N 28.151 37.408 53.178 -1.039 0.609  0.006  H9  A1H1P 37 
A1H1P H11 H12 H 0 1 N N N N N N 28.742 35.988 50.722 -2.925 -1.349 -0.666 H11 A1H1P 38 
A1H1P H10 H13 H 0 1 N N N N N N 28.115 37.664 50.878 -2.860 -1.280 1.112  H10 A1H1P 39 
A1H1P H12 H14 H 0 1 N N N N N N 31.016 36.982 51.518 -3.366 1.122  -0.715 H12 A1H1P 40 
A1H1P H20 H16 H 0 1 N N N N N N 30.929 35.290 49.153 -5.654 0.686  -1.687 H20 A1H1P 41 
A1H1P H19 H17 H 0 1 N N N N N N 31.943 36.420 48.192 -4.783 -0.863 -1.594 H19 A1H1P 42 
A1H1P H21 H18 H 0 1 N N N N N N 33.183 36.982 50.389 -6.883 -1.824 -0.330 H21 A1H1P 43 
A1H1P H22 H19 H 0 1 N N N N N N 33.770 35.096 51.513 -8.819 -1.035 -1.487 H22 A1H1P 44 
A1H1P H23 H20 H 0 1 N N N N N N 32.413 34.132 50.660 -7.814 0.366  -2.213 H23 A1H1P 45 
A1H1P H18 H21 H 0 1 N N N N N N 30.858 38.779 47.935 -5.813 2.091  -0.054 H18 A1H1P 46 
A1H1P H17 H22 H 0 1 N N N N N N 32.173 38.679 49.155 -6.644 1.106  1.188  H17 A1H1P 47 
A1H1P H16 H23 H 0 1 N N N N N N 29.365 39.869 49.468 -4.719 3.009  1.802  H16 A1H1P 48 
A1H1P H15 H24 H 0 1 N N N N N N 30.949 40.610 49.881 -5.020 1.564  2.813  H15 A1H1P 49 
A1H1P H14 H25 H 0 1 N N N N N N 29.443 39.355 51.745 -2.946 0.741  2.252  H14 A1H1P 50 
A1H1P H13 H26 H 0 1 N N N N N N 31.237 39.266 51.764 -2.646 2.187  1.241  H13 A1H1P 51 
# 
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 
A1H1P N   S   SING N N 1  
A1H1P C   S   SING N N 2  
A1H1P C   C1  DOUB Y N 3  
A1H1P C1  C2  SING Y N 4  
A1H1P O   C2  SING N N 5  
A1H1P C3  O   SING N N 6  
A1H1P C2  C4  DOUB Y N 7  
A1H1P O1  C4  SING N N 8  
A1H1P C5  O1  SING N N 9  
A1H1P C4  C6  SING Y N 10 
A1H1P C7  C6  SING N N 11 
A1H1P N1  C7  SING N N 12 
A1H1P C8  N1  SING N N 13 
A1H1P C9  C8  SING N N 14 
A1H1P C9  C10 SING N N 15 
A1H1P C10 C11 SING N N 16 
A1H1P C11 C12 SING N N 17 
A1H1P C12 N2  SING N N 18 
A1H1P N2  C9  SING N N 19 
A1H1P C13 N2  SING N N 20 
A1H1P C14 C13 SING N N 21 
A1H1P C15 C14 DOUB N N 22 
A1H1P O2  C7  DOUB N N 23 
A1H1P C6  C16 DOUB Y N 24 
A1H1P C16 C   SING Y N 25 
A1H1P O3  S   DOUB N N 26 
A1H1P S   O4  DOUB N N 27 
A1H1P C1  H2  SING N N 28 
A1H1P N   H   SING N N 29 
A1H1P N   H1  SING N N 30 
A1H1P C16 H24 SING N N 31 
A1H1P C5  H7  SING N N 32 
A1H1P C5  H6  SING N N 33 
A1H1P C5  H8  SING N N 34 
A1H1P C3  H5  SING N N 35 
A1H1P C3  H3  SING N N 36 
A1H1P C3  H4  SING N N 37 
A1H1P N1  H9  SING N N 38 
A1H1P C8  H11 SING N N 39 
A1H1P C8  H10 SING N N 40 
A1H1P C9  H12 SING N N 41 
A1H1P C13 H20 SING N N 42 
A1H1P C13 H19 SING N N 43 
A1H1P C14 H21 SING N N 44 
A1H1P C15 H22 SING N N 45 
A1H1P C15 H23 SING N N 46 
A1H1P C12 H18 SING N N 47 
A1H1P C12 H17 SING N N 48 
A1H1P C11 H16 SING N N 49 
A1H1P C11 H15 SING N N 50 
A1H1P C10 H14 SING N N 51 
A1H1P C10 H13 SING N N 52 
# 
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 
A1H1P InChI            InChI                1.06  "InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1" 
A1H1P InChIKey         InChI                1.06  RYJXBGGBZJGVQF-LBPRGKRZSA-N                                                                                                                                       
A1H1P SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC)[S](N)(=O)=O"                                                                                                             
A1H1P SMILES           CACTVS               3.385 "COc1cc(cc(C(=O)NC[CH]2CCCN2CC=C)c1OC)[S](N)(=O)=O"                                                                                                               
A1H1P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)C(=O)NC[C@@H]2CCCN2CC=C)S(=O)(=O)N"                                                                                                               
A1H1P SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H1P 
_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        "2,3-dimethoxy-~{N}-[[(2~{S})-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1P "Create component"   2024-01-03 PDBE 
A1H1P "Other modification" 2024-01-04 PDBE 
A1H1P "Modify synonyms"    2024-01-10 PDBE 
A1H1P "Modify descriptor"  2024-01-10 PDBE 
A1H1P "Initial release"    2025-01-15 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1H1P "2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide" PDB    ? 
2 A1H1P Veralipride                                                                         AUTHOR ? 
# 
