data_NWF
# 
_chem_comp.id                                    NWF 
_chem_comp.name                                  "5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H35 Cl N4 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-24 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        635.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NWF 
_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        8ASF 
_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_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 
NWF C10  C1  C  0 1 N N N N N N 17.492 45.698 17.730 17.492 45.698 17.730 C10  NWF 1  
NWF C15  C2  C  0 1 Y N N N N N 18.128 45.866 12.428 18.128 45.866 12.428 C15  NWF 2  
NWF C17  C3  C  0 1 Y N N N N N 16.259 45.755 10.945 16.259 45.755 10.945 C17  NWF 3  
NWF C20  C4  C  0 1 Y N N N N N 17.924 47.221 12.588 17.924 47.221 12.588 C20  NWF 4  
NWF C24  C5  C  0 1 N N N N N N 13.083 47.518 13.878 13.083 47.518 13.878 C24  NWF 5  
NWF C11  C6  C  0 1 N N N N N N 17.481 44.409 16.929 17.481 44.409 16.929 C11  NWF 6  
NWF C12  C7  C  0 1 N N N N N N 17.489 44.731 15.439 17.489 44.731 15.439 C12  NWF 7  
NWF C14  C8  C  0 1 N N N N N N 19.275 45.183 13.160 19.275 45.183 13.160 C14  NWF 8  
NWF C16  C9  C  0 1 Y N N N N N 17.295 45.131 11.608 17.295 45.131 11.608 C16  NWF 9  
NWF C18  C10 C  0 1 Y N N N N N 16.052 47.110 11.108 16.052 47.110 11.108 C18  NWF 10 
NWF C19  C11 C  0 1 Y N N N N N 16.888 47.845 11.924 16.888 47.845 11.924 C19  NWF 11 
NWF C23  C12 C  0 1 N N N N N N 13.533 48.614 12.836 13.533 48.614 12.836 C23  NWF 12 
NWF C25  C13 C  0 1 N N N N N N 12.645 48.297 15.137 12.645 48.297 15.137 C25  NWF 13 
NWF C27  C14 C  0 1 N N N N N N 14.338 47.111 14.673 14.338 47.111 14.673 C27  NWF 14 
NWF C01  C15 C  0 1 N N N N N N 17.183 50.159 15.148 17.183 50.159 15.148 C01  NWF 15 
NWF C02  C16 C  0 1 N N N N N N 18.694 50.072 15.223 18.694 50.072 15.223 C02  NWF 16 
NWF C03  C17 C  0 1 N N N N N N 19.097 50.332 16.651 19.097 50.332 16.651 C03  NWF 17 
NWF N04  N1  N  0 1 N N S N N N 18.529 49.298 17.468 18.529 49.298 17.468 N04  NWF 18 
NWF C05  C18 C  0 1 N N N N N N 17.085 49.204 17.497 17.085 49.204 17.497 C05  NWF 19 
NWF C06  C19 C  0 1 N N S N N N 16.535 49.125 16.065 16.535 49.125 16.065 C06  NWF 20 
NWF C07  C20 C  0 1 N N N N N N 19.467 48.442 18.182 19.467 48.442 18.182 C07  NWF 21 
NWF C08  C21 C  0 1 N N R N N N 19.147 47.264 19.119 19.147 47.264 19.119 C08  NWF 22 
NWF N09  N2  N  0 1 N N N N N N 18.756 46.101 18.310 18.756 46.101 18.310 N09  NWF 23 
NWF S13  S1  S  0 1 N N N N N N 19.080 45.443 14.938 19.080 45.443 14.938 S13  NWF 24 
NWF C21  C22 C  0 1 N N N N N N 14.922 47.806 10.355 14.922 47.806 10.355 C21  NWF 25 
NWF S22  S2  S  0 1 N N N N N N 13.346 47.814 11.235 13.346 47.814 11.235 S22  NWF 26 
NWF N26  N3  N  0 1 N N N N N N 14.225 48.602 15.206 14.225 48.602 15.206 N26  NWF 27 
NWF C28  C23 C  0 1 N N N N N N 15.040 49.413 16.041 15.040 49.413 16.041 C28  NWF 28 
NWF O29  O1  O  0 1 N N N N N N 14.594 50.388 16.528 14.594 50.388 16.528 O29  NWF 29 
NWF O30  O2  O  0 1 N N N N N N 20.611 48.675 18.032 20.611 48.675 18.032 O30  NWF 30 
NWF O31  O3  O  0 1 N N N N N N 16.495 46.302 17.853 16.495 46.302 17.853 O31  NWF 31 
NWF C32  C24 C  0 1 N N N N N N 18.158 47.722 20.197 18.158 47.722 20.197 C32  NWF 32 
NWF N33  N4  N  0 1 N N N N N N 17.381 46.677 20.822 17.381 46.677 20.822 N33  NWF 33 
NWF C34  C25 C  0 1 N N N N N N 17.779 45.343 21.218 17.779 45.343 21.218 C34  NWF 34 
NWF C35  C26 C  0 1 Y N N N N N 16.642 44.557 21.844 16.642 44.557 21.844 C35  NWF 35 
NWF S36  S3  S  0 1 Y N N N N N 16.015 43.231 21.355 16.015 43.231 21.355 S36  NWF 36 
NWF C37  C27 C  0 1 Y N N N N N 14.853 42.895 22.324 14.853 42.895 22.324 C37  NWF 37 
NWF C38  C28 C  0 1 Y N N N N N 14.779 43.939 23.317 14.779 43.939 23.317 C38  NWF 38 
NWF C39  C29 C  0 1 Y N N N N N 15.914 45.002 23.007 15.914 45.002 23.007 C39  NWF 39 
NWF O40  O4  O  0 1 N N N N N N 18.860 44.904 21.055 18.860 44.904 21.055 O40  NWF 40 
NWF CL41 CL1 CL 0 0 N N N N N N 13.768 41.492 22.267 13.768 41.492 22.267 CL41 NWF 41 
NWF H1   H1  H  0 1 N N N N N N 15.610 45.183 10.298 15.610 45.183 10.298 H1   NWF 42 
NWF H2   H2  H  0 1 N N N N N N 18.575 47.793 13.233 18.575 47.793 13.233 H2   NWF 43 
NWF H3   H3  H  0 1 N N N N N N 12.422 46.718 13.513 12.422 46.718 13.513 H3   NWF 44 
NWF H4   H4  H  0 1 N N N N N N 16.576 43.834 17.174 16.576 43.834 17.174 H4   NWF 45 
NWF H5   H5  H  0 1 N N N N N N 18.372 43.815 17.180 18.372 43.815 17.180 H5   NWF 46 
NWF H6   H6  H  0 1 N N N N N N 16.688 45.453 15.222 16.688 45.453 15.222 H6   NWF 47 
NWF H7   H7  H  0 1 N N N N N N 17.313 43.806 14.870 17.313 43.806 14.870 H7   NWF 48 
NWF H8   H8  H  0 1 N N N N N N 19.261 44.105 12.942 19.261 44.105 12.942 H8   NWF 49 
NWF H9   H9  H  0 1 N N N N N N 20.232 45.612 12.828 20.232 45.612 12.828 H9   NWF 50 
NWF H10  H10 H  0 1 N N N N N N 17.454 44.070 11.486 17.454 44.070 11.486 H10  NWF 51 
NWF H11  H11 H  0 1 N N N N N N 16.731 48.907 12.043 16.731 48.907 12.043 H11  NWF 52 
NWF H12  H12 H  0 1 N N N N N N 14.580 48.905 13.005 14.580 48.905 13.005 H12  NWF 53 
NWF H13  H13 H  0 1 N N N N N N 12.889 49.503 12.904 12.889 49.503 12.904 H13  NWF 54 
NWF H14  H14 H  0 1 N N N N N N 11.994 49.167 14.963 11.994 49.167 14.963 H14  NWF 55 
NWF H15  H15 H  0 1 N N N N N N 12.236 47.692 15.959 12.236 47.692 15.959 H15  NWF 56 
NWF H16  H16 H  0 1 N N N N N N 14.192 46.322 15.426 14.192 46.322 15.425 H16  NWF 57 
NWF H17  H17 H  0 1 N N N N N N 15.231 46.884 14.073 15.231 46.884 14.073 H17  NWF 58 
NWF H18  H18 H  0 1 N N N N N N 16.864 51.165 15.457 16.864 51.165 15.457 H18  NWF 59 
NWF H19  H19 H  0 1 N N N N N N 16.862 49.974 14.112 16.862 49.974 14.112 H19  NWF 60 
NWF H20  H20 H  0 1 N N N N N N 19.027 49.070 14.916 19.027 49.070 14.916 H20  NWF 61 
NWF H21  H21 H  0 1 N N N N N N 19.146 50.827 14.563 19.146 50.827 14.563 H21  NWF 62 
NWF H22  H22 H  0 1 N N N N N N 20.193 50.316 16.738 20.193 50.316 16.738 H22  NWF 63 
NWF H23  H23 H  0 1 N N N N N N 18.718 51.313 16.973 18.718 51.313 16.973 H23  NWF 64 
NWF H24  H24 H  0 1 N N N N N N 16.672 50.092 17.997 16.672 50.092 17.997 H24  NWF 65 
NWF H25  H25 H  0 1 N N N N N N 16.790 48.301 18.051 16.790 48.301 18.051 H25  NWF 66 
NWF H26  H26 H  0 1 N N N N N N 16.718 48.118 15.663 16.718 48.118 15.663 H26  NWF 67 
NWF H27  H27 H  0 1 N N N N N N 20.084 47.008 19.636 20.084 47.008 19.636 H27  NWF 68 
NWF H28  H28 H  0 1 N N N N N N 19.506 45.467 18.125 19.507 45.467 18.125 H28  NWF 69 
NWF H29  H29 H  0 1 N N N N N N 15.220 48.849 10.171 15.220 48.849 10.171 H29  NWF 70 
NWF H30  H30 H  0 1 N N N N N N 14.778 47.291 9.394  14.778 47.291 9.394  H30  NWF 71 
NWF H31  H31 H  0 1 N N N N N N 18.730 48.234 20.985 18.730 48.234 20.985 H31  NWF 72 
NWF H32  H32 H  0 1 N N N N N N 17.457 48.432 19.733 17.458 48.432 19.733 H32  NWF 73 
NWF H33  H33 H  0 1 N N N N N N 16.427 46.910 21.009 16.427 46.910 21.009 H33  NWF 74 
NWF H34  H34 H  0 1 N N N N N N 14.072 43.988 24.132 14.072 43.988 24.132 H34  NWF 75 
NWF H35  H35 H  0 1 N N N N N N 16.108 45.903 23.569 16.108 45.903 23.569 H35  NWF 76 
# 
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 
NWF C21  C18 SING N N 1  
NWF C21  S22 SING N N 2  
NWF C17  C18 DOUB Y N 3  
NWF C17  C16 SING Y N 4  
NWF C18  C19 SING Y N 5  
NWF S22  C23 SING N N 6  
NWF C16  C15 DOUB Y N 7  
NWF C19  C20 DOUB Y N 8  
NWF C15  C20 SING Y N 9  
NWF C15  C14 SING N N 10 
NWF C23  C24 SING N N 11 
NWF C14  S13 SING N N 12 
NWF C24  C27 SING N N 13 
NWF C24  C25 SING N N 14 
NWF C27  N26 SING N N 15 
NWF S13  C12 SING N N 16 
NWF C25  N26 SING N N 17 
NWF C01  C02 SING N N 18 
NWF C01  C06 SING N N 19 
NWF N26  C28 SING N N 20 
NWF C02  C03 SING N N 21 
NWF C12  C11 SING N N 22 
NWF C28  C06 SING N N 23 
NWF C28  O29 DOUB N N 24 
NWF C06  C05 SING N N 25 
NWF C03  N04 SING N N 26 
NWF C11  C10 SING N N 27 
NWF N04  C05 SING N N 28 
NWF N04  C07 SING N N 29 
NWF C10  O31 DOUB N N 30 
NWF C10  N09 SING N N 31 
NWF O30  C07 DOUB N N 32 
NWF C07  C08 SING N N 33 
NWF N09  C08 SING N N 34 
NWF C08  C32 SING N N 35 
NWF C32  N33 SING N N 36 
NWF N33  C34 SING N N 37 
NWF O40  C34 DOUB N N 38 
NWF C34  C35 SING N N 39 
NWF S36  C35 SING Y N 40 
NWF S36  C37 SING Y N 41 
NWF C35  C39 DOUB Y N 42 
NWF CL41 C37 SING N N 43 
NWF C37  C38 DOUB Y N 44 
NWF C39  C38 SING Y N 45 
NWF C17  H1  SING N N 46 
NWF C20  H2  SING N N 47 
NWF C24  H3  SING N N 48 
NWF C11  H4  SING N N 49 
NWF C11  H5  SING N N 50 
NWF C12  H6  SING N N 51 
NWF C12  H7  SING N N 52 
NWF C14  H8  SING N N 53 
NWF C14  H9  SING N N 54 
NWF C16  H10 SING N N 55 
NWF C19  H11 SING N N 56 
NWF C23  H12 SING N N 57 
NWF C23  H13 SING N N 58 
NWF C25  H14 SING N N 59 
NWF C25  H15 SING N N 60 
NWF C27  H16 SING N N 61 
NWF C27  H17 SING N N 62 
NWF C01  H18 SING N N 63 
NWF C01  H19 SING N N 64 
NWF C02  H20 SING N N 65 
NWF C02  H21 SING N N 66 
NWF C03  H22 SING N N 67 
NWF C03  H23 SING N N 68 
NWF C05  H24 SING N N 69 
NWF C05  H25 SING N N 70 
NWF C06  H26 SING N N 71 
NWF C08  H27 SING N N 72 
NWF N09  H28 SING N N 73 
NWF C21  H29 SING N N 74 
NWF C21  H30 SING N N 75 
NWF C32  H31 SING N N 76 
NWF C32  H32 SING N N 77 
NWF N33  H33 SING N N 78 
NWF C38  H34 SING N N 79 
NWF C39  H35 SING N N 80 
# 
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 
NWF InChI            InChI                1.06    "InChI=1S/C29H35ClN4O4S3/c30-25-8-7-24(41-25)27(36)31-12-23-29(38)33-10-1-2-22(15-33)28(37)34-13-21(14-34)18-40-17-20-5-3-19(4-6-20)16-39-11-9-26(35)32-23/h3-8,21-23H,1-2,9-18H2,(H,31,36)(H,32,35)/t22-,23+/m0/s1" 
NWF InChIKey         InChI                1.06    DMWNMQDHKVVIKK-XZOQPEGZSA-N                                                                                                                                                                                          
NWF SMILES_CANONICAL CACTVS               3.385   "Clc1sc(cc1)C(=O)NC[C@H]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[C@H]5CCC[N@@](C5)C2=O)cc3"                                                                                                                                 
NWF SMILES           CACTVS               3.385   "Clc1sc(cc1)C(=O)NC[CH]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[CH]5CCC[N](C5)C2=O)cc3"                                                                                                                                     
NWF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccc1CSCCC(=O)N[C@@H](C(=O)N3CCC[C@@H](C3)C(=O)N4CC(C4)CSC2)CNC(=O)c5ccc(s5)Cl"                                                                                                                                 
NWF SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)N4CC(C4)CSC2)CNC(=O)c5ccc(s5)Cl"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           NWF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-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 
NWF "Create component" 2022-08-24 PDBE 
NWF "Initial release"  2024-03-06 RCSB 
# 
