data_ND0
# 
_chem_comp.id                                    ND0 
_chem_comp.name                                  "N-[4-(1,3-thiazol-5-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]carbonyl-1H-pyrrole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H14 F3 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         YL-5092 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-12 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        441.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ND0 
_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        9MB3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
ND0 C10  C1  C 0 1 Y N N N N N 2.555 12.642 6.888  2.630   1.022  -0.513 C10  ND0 1  
ND0 C12  C2  C 0 1 Y N N N N N 4.060 11.888 5.512  0.686   0.309  0.282  C12  ND0 2  
ND0 C13  C3  C 0 1 Y N N N N N 4.025 10.987 6.550  1.633   -0.048 1.196  C13  ND0 3  
ND0 C1   C4  C 0 1 Y N N N N N 4.933 7.935  9.561  7.204   2.240  0.324  C1   ND0 4  
ND0 C2   C5  C 0 1 Y N N N N N 4.128 6.844  9.334  7.725   1.437  -0.674 C2   ND0 5  
ND0 C3   C6  C 0 1 Y N N N N N 2.823 7.012  8.896  7.099   0.250  -1.014 C3   ND0 6  
ND0 C4   C7  C 0 1 Y N N N N N 2.314 8.282  8.676  5.951   -0.140 -0.358 C4   ND0 7  
ND0 C5   C8  C 0 1 Y N N N N N 3.123 9.385  8.934  5.419   0.666  0.650  C5   ND0 8  
ND0 C6   C9  C 0 1 Y N N N N N 4.421 9.204  9.378  6.058   1.860  0.992  C6   ND0 9  
ND0 C7   C10 C 0 1 N N N N N N 2.621 10.804 8.718  4.187   0.256  1.357  C7   ND0 10 
ND0 C9   C11 C 0 1 Y N N N N N 3.058 11.468 7.425  2.877   0.407  0.702  C9   ND0 11 
ND0 C14  C12 C 0 1 N N N N N N 4.986 11.906 4.323  -0.753  0.041  0.386  C14  ND0 12 
ND0 C17  C13 C 0 1 Y N N N N N 5.142 12.837 1.934  -2.968  0.287  -0.446 C17  ND0 13 
ND0 C18  C14 C 0 1 Y N N N N N 4.367 13.272 0.874  -3.833  1.247  -0.956 C18  ND0 14 
ND0 C19  C15 C 0 1 Y N N N N N 4.954 13.575 -0.333 -5.195  1.097  -0.811 C19  ND0 15 
ND0 C20  C16 C 0 1 Y N N N N N 6.320 13.495 -0.497 -5.706  -0.022 -0.151 C20  ND0 16 
ND0 C21  C17 C 0 1 Y N N N N N 7.112 13.109 0.584  -4.834  -0.985 0.360  C21  ND0 17 
ND0 C22  C18 C 0 1 Y N N N N N 6.528 12.798 1.803  -3.473  -0.831 0.207  C22  ND0 18 
ND0 C23  C19 C 0 1 Y N N N N N 6.943 13.862 -1.689 -7.167  -0.187 0.007  C23  ND0 19 
ND0 C25  C20 C 0 1 Y N N N N N 8.557 14.554 -3.551 -9.626  -0.091 0.060  C25  ND0 20 
ND0 C27  C21 C 0 1 Y N N N N N 6.395 14.266 -2.901 -7.790  -1.216 0.620  C27  ND0 21 
ND0 C28  C22 C 0 1 N N N N N N 0.868 8.445  8.224  5.270   -1.432 -0.730 C28  ND0 22 
ND0 F29  F1  F 0 1 N N N N N N 0.735 9.433  7.301  3.967   -1.164 -1.163 F29  ND0 23 
ND0 F30  F2  F 0 1 N N N N N N 0.081 8.775  9.285  5.984   -2.056 -1.759 F30  ND0 24 
ND0 F31  F3  F 0 1 N N N N N N 0.432 7.271  7.706  5.227   -2.275 0.386  F31  ND0 25 
ND0 N11  N1  N 0 1 Y N N N N N 3.196 12.875 5.767  1.312   0.960  -0.759 N11  ND0 26 
ND0 N16  N2  N 0 1 N N N N N N 4.434 12.585 3.172  -1.586  0.443  -0.594 N16  ND0 27 
ND0 N26  N3  N 0 1 Y N N N N N 7.273 14.597 -3.845 -9.102  -1.126 0.626  N26  ND0 28 
ND0 O8   O1  O 0 1 N N N N N N 1.951 11.397 9.499  4.256   -0.208 2.480  O8   ND0 29 
ND0 O15  O2  O 0 1 N N N N N N 6.099 11.469 4.356  -1.195  -0.544 1.357  O15  ND0 30 
ND0 S24  S1  S 0 1 Y N N N N N 8.636 14.033 -1.904 -8.405  0.928  -0.566 S24  ND0 31 
ND0 H101 H1  H 0 0 N N N N N N 1.775 13.255 7.315  3.372   1.479  -1.152 H101 ND0 32 
ND0 H131 H2  H 0 0 N N N N N N 4.623 10.094 6.662  1.463   -0.572 2.125  H131 ND0 33 
ND0 H011 H3  H 0 0 N N N N N N 5.956 7.801  9.879  7.697   3.165  0.584  H011 ND0 34 
ND0 H021 H4  H 0 0 N N N N N N 4.515 5.849  9.498  8.625   1.737  -1.191 H021 ND0 35 
ND0 H031 H5  H 0 0 N N N N N N 2.199 6.147  8.725  7.512   -0.372 -1.795 H031 ND0 36 
ND0 H061 H6  H 0 0 N N N N N N 5.040 10.065 9.584  5.652   2.488  1.771  H061 ND0 37 
ND0 H181 H7  H 0 0 N N N N N N 3.299 13.374 0.994  -3.437  2.113  -1.467 H181 ND0 38 
ND0 H191 H8  H 0 0 N N N N N N 4.335 13.880 -1.164 -5.867  1.844  -1.207 H191 ND0 39 
ND0 H211 H9  H 0 0 N N N N N N 8.185 13.052 0.471  -5.226  -1.852 0.871  H211 ND0 40 
ND0 H221 H10 H 0 0 N N N N N N 7.145 12.527 2.647  -2.798  -1.576 0.603  H221 ND0 41 
ND0 H251 H11 H 0 0 N N N N N N 9.385 14.794 -4.201 -10.686 0.105  -0.005 H251 ND0 42 
ND0 H271 H12 H 0 0 N N N N N N 5.328 14.308 -3.066 -7.257  -2.042 1.067  H271 ND0 43 
ND0 H111 H13 H 0 0 N N N N N N 3.058 13.677 5.186  0.870   1.320  -1.544 H111 ND0 44 
ND0 H161 H14 H 0 0 N N N N N N 3.489 12.906 3.236  -1.227  0.840  -1.403 H161 ND0 45 
# 
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 
ND0 N26 C25  DOUB Y N 1  
ND0 N26 C27  SING Y N 2  
ND0 C25 S24  SING Y N 3  
ND0 C27 C23  DOUB Y N 4  
ND0 S24 C23  SING Y N 5  
ND0 C23 C20  SING N N 6  
ND0 C20 C19  DOUB Y N 7  
ND0 C20 C21  SING Y N 8  
ND0 C19 C18  SING Y N 9  
ND0 C21 C22  DOUB Y N 10 
ND0 C18 C17  DOUB Y N 11 
ND0 C22 C17  SING Y N 12 
ND0 C17 N16  SING N N 13 
ND0 N16 C14  SING N N 14 
ND0 C14 O15  DOUB N N 15 
ND0 C14 C12  SING N N 16 
ND0 C12 N11  SING Y N 17 
ND0 C12 C13  DOUB Y N 18 
ND0 N11 C10  SING Y N 19 
ND0 C13 C9   SING Y N 20 
ND0 C10 C9   DOUB Y N 21 
ND0 F29 C28  SING N N 22 
ND0 C9  C7   SING N N 23 
ND0 F31 C28  SING N N 24 
ND0 C28 C4   SING N N 25 
ND0 C28 F30  SING N N 26 
ND0 C4  C3   DOUB Y N 27 
ND0 C4  C5   SING Y N 28 
ND0 C7  C5   SING N N 29 
ND0 C7  O8   DOUB N N 30 
ND0 C3  C2   SING Y N 31 
ND0 C5  C6   DOUB Y N 32 
ND0 C2  C1   DOUB Y N 33 
ND0 C6  C1   SING Y N 34 
ND0 C10 H101 SING N N 35 
ND0 C13 H131 SING N N 36 
ND0 C1  H011 SING N N 37 
ND0 C2  H021 SING N N 38 
ND0 C3  H031 SING N N 39 
ND0 C6  H061 SING N N 40 
ND0 C18 H181 SING N N 41 
ND0 C19 H191 SING N N 42 
ND0 C21 H211 SING N N 43 
ND0 C22 H221 SING N N 44 
ND0 C25 H251 SING N N 45 
ND0 C27 H271 SING N N 46 
ND0 N11 H111 SING N N 47 
ND0 N16 H161 SING N N 48 
# 
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 
ND0 InChI            InChI                1.06  "InChI=1S/C22H14F3N3O2S/c23-22(24,25)17-4-2-1-3-16(17)20(29)14-9-18(27-10-14)21(30)28-15-7-5-13(6-8-15)19-11-26-12-31-19/h1-12,27H,(H,28,30)" 
ND0 InChIKey         InChI                1.06  HLKQNAGWYQKBSH-UHFFFAOYSA-N                                                                                                                   
ND0 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccccc1C(=O)c2c[nH]c(c2)C(=O)Nc3ccc(cc3)c4scnc4"                                                                                    
ND0 SMILES           CACTVS               3.385 "FC(F)(F)c1ccccc1C(=O)c2c[nH]c(c2)C(=O)Nc3ccc(cc3)c4scnc4"                                                                                    
ND0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)c2cc([nH]c2)C(=O)Nc3ccc(cc3)c4cncs4)C(F)(F)F"                                                                                
ND0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)c2cc([nH]c2)C(=O)Nc3ccc(cc3)c4cncs4)C(F)(F)F"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           ND0 
_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        "~{N}-[4-(1,3-thiazol-5-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]carbonyl-1~{H}-pyrrole-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 
ND0 "Create component"              2023-01-12 PDBJ 
ND0 "Modify model coordinates code" 2025-03-27 PDBJ 
ND0 "Modify synonyms"               2025-03-27 PDBJ 
ND0 "Initial release"               2025-12-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ND0 
_pdbx_chem_comp_synonyms.name         YL-5092 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
