data_NW6
# 
_chem_comp.id                                    NW6 
_chem_comp.name                                  nocodazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N3 O3 S" 
_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                    2022-08-26 
_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                        301.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NW6 
_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        7Z2P 
_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.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 
NW6 O2   O1  O 0 1 N N N 17.721 64.979 32.988 -4.746 -1.221 0.268  O2   NW6 1  
NW6 C13  C1  C 0 1 N N N 18.589 64.130 33.239 -5.145 -0.141 -0.120 C13  NW6 2  
NW6 O3   O2  O 0 1 N N N 19.426 63.629 32.302 -6.464 0.063  -0.302 O3   NW6 3  
NW6 C14  C2  C 0 1 N N N 19.393 64.332 31.072 -7.349 -1.051 -0.015 C14  NW6 4  
NW6 N3   N1  N 0 1 N N N 18.828 63.592 34.518 -4.269 0.854  -0.363 N3   NW6 5  
NW6 C12  C3  C 0 1 Y N N 18.050 63.938 35.664 -2.915 0.645  -0.170 C12  NW6 6  
NW6 N1   N2  N 0 1 Y N N 17.067 64.796 35.734 -1.981 1.539  -0.374 N1   NW6 7  
NW6 C8   C4  C 0 1 Y N N 16.682 64.725 37.044 -0.766 1.001  -0.087 C8   NW6 8  
NW6 C7   C5  C 0 1 Y N N 15.670 65.432 37.690 0.535  1.498  -0.128 C7   NW6 9  
NW6 N2   N3  N 0 1 Y N N 18.365 63.282 36.868 -2.355 -0.521 0.267  N2   NW6 10 
NW6 C9   C6  C 0 1 Y N N 17.439 63.819 37.776 -0.989 -0.326 0.325  C9   NW6 11 
NW6 C10  C7  C 0 1 Y N N 17.257 63.557 39.136 0.082  -1.134 0.687  C10  NW6 12 
NW6 C11  C8  C 0 1 Y N N 16.244 64.262 39.761 1.356  -0.644 0.647  C11  NW6 13 
NW6 C6   C9  C 0 1 Y N N 15.444 65.203 39.045 1.596  0.674  0.239  C6   NW6 14 
NW6 C5   C10 C 0 1 N N N 14.377 65.970 39.689 2.979  1.192  0.198  C5   NW6 15 
NW6 O1   O3  O 0 1 N N N 13.485 66.455 38.974 3.187  2.384  0.334  O1   NW6 16 
NW6 C4   C11 C 0 1 Y N N 14.328 66.210 41.123 4.100  0.272  -0.004 C4   NW6 17 
NW6 C3   C12 C 0 1 Y N N 15.354 66.214 42.048 5.425  0.608  0.064  C3   NW6 18 
NW6 C2   C13 C 0 1 Y N N 14.912 66.489 43.359 6.266  -0.453 -0.168 C2   NW6 19 
NW6 C1   C14 C 0 1 Y N N 13.554 66.690 43.422 5.656  -1.618 -0.419 C1   NW6 20 
NW6 S    S1  S 0 1 Y N N 12.800 66.556 41.878 3.960  -1.442 -0.367 S    NW6 21 
NW6 H14  H1  H 0 1 N N N 20.096 63.868 30.365 -7.240 -1.343 1.029  H14  NW6 22 
NW6 H14B H2  H 0 0 N N N 18.376 64.294 30.655 -8.381 -0.753 -0.203 H14B NW6 23 
NW6 H14A H3  H 0 0 N N N 19.681 65.380 31.241 -7.092 -1.894 -0.657 H14A NW6 24 
NW6 HN3  H4  H 0 1 N N N 19.576 62.938 34.629 -4.588 1.716  -0.673 HN3  NW6 25 
NW6 H7   H6  H 0 1 N N N 15.069 66.147 37.148 0.719  2.515  -0.442 H7   NW6 26 
NW6 H12  H7  H 0 1 N N N 19.076 62.599 37.036 -2.829 -1.337 0.492  H12  NW6 27 
NW6 H10  H8  H 0 1 N N N 17.871 62.846 39.668 -0.094 -2.152 1.002  H10  NW6 28 
NW6 H11  H9  H 0 1 N N N 16.055 64.097 40.811 2.183  -1.277 0.930  H11  NW6 29 
NW6 H3   H10 H 0 1 N N N 16.387 66.026 41.794 5.775  1.607  0.279  H3   NW6 30 
NW6 H2   H11 H 0 1 N N N 15.567 66.536 44.216 7.342  -0.354 -0.151 H2   NW6 31 
NW6 H1   H12 H 0 1 N N N 13.020 66.907 44.335 6.169  -2.547 -0.622 H1   NW6 32 
# 
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 
NW6 C14 O3   SING N N 1  
NW6 O3  C13  SING N N 2  
NW6 O2  C13  DOUB N N 3  
NW6 C13 N3   SING N N 4  
NW6 N3  C12  SING N N 5  
NW6 C12 N1   DOUB Y N 6  
NW6 C12 N2   SING Y N 7  
NW6 N1  C8   SING Y N 8  
NW6 N2  C9   SING Y N 9  
NW6 C8  C7   DOUB Y N 10 
NW6 C8  C9   SING Y N 11 
NW6 C7  C6   SING Y N 12 
NW6 C9  C10  DOUB Y N 13 
NW6 O1  C5   DOUB N N 14 
NW6 C6  C5   SING N N 15 
NW6 C6  C11  DOUB Y N 16 
NW6 C10 C11  SING Y N 17 
NW6 C5  C4   SING N N 18 
NW6 C4  S    SING Y N 19 
NW6 C4  C3   DOUB Y N 20 
NW6 S   C1   SING Y N 21 
NW6 C3  C2   SING Y N 22 
NW6 C2  C1   DOUB Y N 23 
NW6 C14 H14  SING N N 24 
NW6 C14 H14B SING N N 25 
NW6 C14 H14A SING N N 26 
NW6 N3  HN3  SING N N 27 
NW6 C7  H7   SING N N 28 
NW6 N2  H12  SING N N 29 
NW6 C10 H10  SING N N 30 
NW6 C11 H11  SING N N 31 
NW6 C3  H3   SING N N 32 
NW6 C2  H2   SING N N 33 
NW6 C1  H1   SING N N 34 
# 
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 
NW6 InChI            InChI                1.06    "InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)" 
NW6 InChIKey         InChI                1.06    KYRVNWMVYQXFEU-UHFFFAOYSA-N                                                                                      
NW6 SMILES_CANONICAL CACTVS               3.385   "COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3sccc3"                                                                         
NW6 SMILES           CACTVS               3.385   "COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3sccc3"                                                                         
NW6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3cccs3"                                                                         
NW6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3cccs3"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           NW6 
_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        "methyl ~{N}-(5-thiophen-2-ylcarbonyl-1~{H}-benzimidazol-2-yl)carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NW6 "Create component" 2022-08-24 PDBE 
NW6 "Initial release"  2022-08-31 RCSB 
# 
