data_WV2
# 
_chem_comp.id                                    WV2 
_chem_comp.name                                  mitapivat 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-19 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        450.553 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WV2 
_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        ? 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WV2 C8  C1  C 0 1 Y N N N N N ? ? ? 5.317  -1.602 -2.647 C8  WV2 1  
WV2 C5  C2  C 0 1 Y N N N N N ? ? ? 4.519  -0.700 -0.531 C5  WV2 2  
WV2 C6  C3  C 0 1 Y N N N N N ? ? ? 4.717  -2.985 -0.794 C6  WV2 3  
WV2 N1  N1  N 0 1 N N N N N N ? ? ? 2.161  -0.623 1.812  N1  WV2 4  
WV2 C2  C4  C 0 1 Y N N N N N ? ? ? 4.774  1.874  -1.545 C2  WV2 5  
WV2 N3  N2  N 0 1 N N N N N N ? ? ? -5.909 0.005  -0.650 N3  WV2 6  
WV2 C4  C5  C 0 1 Y N N N N N ? ? ? 4.984  -0.488 -1.853 C4  WV2 7  
WV2 O2  O1  O 0 1 N N N N N N ? ? ? 3.313  1.473  2.419  O2  WV2 8  
WV2 S   S1  S 0 1 N N N N N N ? ? ? 3.606  0.179  1.910  S   WV2 9  
WV2 O   O2  O 0 1 N N N N N N ? ? ? 4.518  -0.714 2.535  O   WV2 10 
WV2 C   C6  C 0 1 Y N N N N N ? ? ? 4.187  0.411  0.263  C   WV2 11 
WV2 N   N3  N 0 1 Y N N N N N ? ? ? 4.404  -1.945 -0.059 N   WV2 12 
WV2 C7  C7  C 0 1 Y N N N N N ? ? ? 5.175  -2.846 -2.102 C7  WV2 13 
WV2 C3  C8  C 0 1 Y N N N N N ? ? ? 5.105  0.822  -2.344 C3  WV2 14 
WV2 C1  C9  C 0 1 Y N N N N N ? ? ? 4.316  1.667  -0.244 C1  WV2 15 
WV2 C9  C10 C 0 1 Y N N N N N ? ? ? 1.065  -0.011 1.214  C9  WV2 16 
WV2 C23 C11 C 0 1 Y N N N N N ? ? ? 0.751  1.309  1.526  C23 WV2 17 
WV2 C22 C12 C 0 1 Y N N N N N ? ? ? -0.333 1.918  0.936  C22 WV2 18 
WV2 C12 C13 C 0 1 Y N N N N N ? ? ? -1.118 1.210  0.021  C12 WV2 19 
WV2 C11 C14 C 0 1 Y N N N N N ? ? ? -0.800 -0.115 -0.291 C11 WV2 20 
WV2 C10 C15 C 0 1 Y N N N N N ? ? ? 0.289  -0.717 0.299  C10 WV2 21 
WV2 C13 C16 C 0 1 N N N N N N ? ? ? -2.281 1.860  -0.613 C13 WV2 22 
WV2 O1  O3  O 0 1 N N N N N N ? ? ? -2.252 3.049  -0.861 O1  WV2 23 
WV2 N2  N4  N 0 1 N N N N N N ? ? ? -3.375 1.134  -0.918 N2  WV2 24 
WV2 C21 C17 C 0 1 N N N N N N ? ? ? -4.496 1.733  -1.658 C21 WV2 25 
WV2 C20 C18 C 0 1 N N N N N N ? ? ? -5.792 1.449  -0.891 C20 WV2 26 
WV2 C15 C19 C 0 1 N N N N N N ? ? ? -4.816 -0.483 0.202  C15 WV2 27 
WV2 C14 C20 C 0 1 N N N N N N ? ? ? -3.480 -0.278 -0.520 C14 WV2 28 
WV2 C16 C21 C 0 1 N N N N N N ? ? ? -7.217 -0.329 -0.071 C16 WV2 29 
WV2 C17 C22 C 0 1 N N N N N N ? ? ? -7.400 -1.848 -0.065 C17 WV2 30 
WV2 C19 C23 C 0 1 N N N N N N ? ? ? -7.524 -2.539 1.294  C19 WV2 31 
WV2 C18 C24 C 0 1 N N N N N N ? ? ? -8.753 -2.395 0.394  C18 WV2 32 
WV2 H5  H1  H 0 1 N N N N N N ? ? ? 5.670  -1.475 -3.659 H5  WV2 33 
WV2 H3  H2  H 0 1 N N N N N N ? ? ? 4.610  -3.975 -0.376 H3  WV2 34 
WV2 H6  H3  H 0 1 N N N N N N ? ? ? 2.078  -1.520 2.172  H6  WV2 35 
WV2 H1  H4  H 0 1 N N N N N N ? ? ? 4.867  2.881  -1.923 H1  WV2 36 
WV2 H4  H6  H 0 1 N N N N N N ? ? ? 5.417  -3.722 -2.686 H4  WV2 37 
WV2 H2  H7  H 0 1 N N N N N N ? ? ? 5.458  0.995  -3.350 H2  WV2 38 
WV2 H   H8  H 0 1 N N N N N N ? ? ? 4.060  2.518  0.370  H   WV2 39 
WV2 H25 H9  H 0 1 N N N N N N ? ? ? 1.357  1.855  2.233  H25 WV2 40 
WV2 H24 H10 H 0 1 N N N N N N ? ? ? -0.577 2.941  1.179  H24 WV2 41 
WV2 H8  H11 H 0 1 N N N N N N ? ? ? -1.405 -0.665 -0.997 H8  WV2 42 
WV2 H7  H12 H 0 1 N N N N N N ? ? ? 0.538  -1.739 0.055  H7  WV2 43 
WV2 H22 H13 H 0 1 N N N N N N ? ? ? -4.347 2.810  -1.739 H22 WV2 44 
WV2 H23 H14 H 0 1 N N N N N N ? ? ? -4.553 1.295  -2.654 H23 WV2 45 
WV2 H20 H15 H 0 1 N N N N N N ? ? ? -6.645 1.789  -1.479 H20 WV2 46 
WV2 H21 H16 H 0 1 N N N N N N ? ? ? -5.774 1.977  0.062  H21 WV2 47 
WV2 H11 H17 H 0 1 N N N N N N ? ? ? -4.811 0.072  1.140  H11 WV2 48 
WV2 H12 H18 H 0 1 N N N N N N ? ? ? -4.960 -1.543 0.407  H12 WV2 49 
WV2 H9  H19 H 0 1 N N N N N N ? ? ? -3.441 -0.912 -1.406 H9  WV2 50 
WV2 H10 H20 H 0 1 N N N N N N ? ? ? -2.659 -0.531 0.151  H10 WV2 51 
WV2 H14 H21 H 0 1 N N N N N N ? ? ? -7.268 0.047  0.951  H14 WV2 52 
WV2 H13 H22 H 0 1 N N N N N N ? ? ? -8.006 0.130  -0.667 H13 WV2 53 
WV2 H15 H23 H 0 1 N N N N N N ? ? ? -6.882 -2.386 -0.859 H15 WV2 54 
WV2 H19 H24 H 0 1 N N N N N N ? ? ? -7.089 -3.533 1.395  H19 WV2 55 
WV2 H18 H25 H 0 1 N N N N N N ? ? ? -7.476 -1.912 2.184  H18 WV2 56 
WV2 H16 H26 H 0 1 N N N N N N ? ? ? -9.513 -1.672 0.691  H16 WV2 57 
WV2 H17 H27 H 0 1 N N N N N N ? ? ? -9.125 -3.293 -0.098 H17 WV2 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 
WV2 O   S   DOUB N N 1  
WV2 C   S   SING N N 2  
WV2 C   C1  DOUB Y N 3  
WV2 C1  C2  SING Y N 4  
WV2 C2  C3  DOUB Y N 5  
WV2 C3  C4  SING Y N 6  
WV2 C4  C5  DOUB Y N 7  
WV2 C5  C   SING Y N 8  
WV2 N   C5  SING Y N 9  
WV2 C6  N   DOUB Y N 10 
WV2 C7  C6  SING Y N 11 
WV2 C8  C7  DOUB Y N 12 
WV2 C4  C8  SING Y N 13 
WV2 N1  S   SING N N 14 
WV2 C9  N1  SING N N 15 
WV2 C9  C10 DOUB Y N 16 
WV2 C10 C11 SING Y N 17 
WV2 C11 C12 DOUB Y N 18 
WV2 C13 C12 SING N N 19 
WV2 N2  C13 SING N N 20 
WV2 N2  C14 SING N N 21 
WV2 C14 C15 SING N N 22 
WV2 C15 N3  SING N N 23 
WV2 C16 N3  SING N N 24 
WV2 C17 C16 SING N N 25 
WV2 C17 C18 SING N N 26 
WV2 C18 C19 SING N N 27 
WV2 C19 C17 SING N N 28 
WV2 N3  C20 SING N N 29 
WV2 C20 C21 SING N N 30 
WV2 C21 N2  SING N N 31 
WV2 O1  C13 DOUB N N 32 
WV2 C12 C22 SING Y N 33 
WV2 C22 C23 DOUB Y N 34 
WV2 C23 C9  SING Y N 35 
WV2 S   O2  DOUB N N 36 
WV2 C8  H5  SING N N 37 
WV2 C6  H3  SING N N 38 
WV2 N1  H6  SING N N 39 
WV2 C2  H1  SING N N 40 
WV2 C7  H4  SING N N 41 
WV2 C3  H2  SING N N 42 
WV2 C1  H   SING N N 43 
WV2 C23 H25 SING N N 44 
WV2 C22 H24 SING N N 45 
WV2 C11 H8  SING N N 46 
WV2 C10 H7  SING N N 47 
WV2 C21 H22 SING N N 48 
WV2 C21 H23 SING N N 49 
WV2 C20 H20 SING N N 50 
WV2 C20 H21 SING N N 51 
WV2 C15 H11 SING N N 52 
WV2 C15 H12 SING N N 53 
WV2 C14 H9  SING N N 54 
WV2 C14 H10 SING N N 55 
WV2 C16 H14 SING N N 56 
WV2 C16 H13 SING N N 57 
WV2 C17 H15 SING N N 58 
WV2 C19 H19 SING N N 59 
WV2 C19 H18 SING N N 60 
WV2 C18 H16 SING N N 61 
WV2 C18 H17 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 
WV2 SMILES           ACDLabs              12.01 "O=S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c1cccc2cccnc21"                                                                                                  
WV2 InChI            InChI                1.06  "InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2" 
WV2 InChIKey         InChI                1.06  XAYGBKHKBBXDAK-UHFFFAOYSA-N                                                                                                                                
WV2 SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCN(CC1)CC2CC2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3"                                                                                                
WV2 SMILES           CACTVS               3.385 "O=C(N1CCN(CC1)CC2CC2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3"                                                                                                
WV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)CC5CC5"                                                                                                
WV2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)CC5CC5"                                                                                                
# 
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 
WV2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide"     
WV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[4-(cyclopropylmethyl)piperazin-1-yl]carbonylphenyl]quinoline-8-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WV2 "Create component" 2023-05-19 RCSB 
WV2 "Initial release"  2024-05-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      WV2 
_pdbx_chem_comp_synonyms.name         "N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
