data_A1AKC
# 
_chem_comp.id                                    A1AKC 
_chem_comp.name                                  "N-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        269.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKC 
_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        7H2S 
_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_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 
A1AKC N1  N1  N 0 1 N N N N N N -8.491  3.806 -13.643 1.209  1.025  0.007  N1  A1AKC 1  
A1AKC C4  C1  C 0 1 Y N N N N N -8.194  4.252 -16.024 -1.237 0.918  0.005  C4  A1AKC 2  
A1AKC C5  C2  C 0 1 Y N N N N N -9.429  3.717 -16.378 -1.339 2.310  0.005  C5  A1AKC 3  
A1AKC C6  C3  C 0 1 Y N N N N N -9.730  3.479 -17.706 -2.582 2.908  -0.002 C6  A1AKC 4  
A1AKC C7  C4  C 0 1 Y N N N N N -8.803  3.743 -18.680 -3.727 2.131  -0.007 C7  A1AKC 5  
A1AKC C8  C5  C 0 1 Y N N N N N -7.557  4.244 -18.342 -3.633 0.750  -0.006 C8  A1AKC 6  
A1AKC C10 C6  C 0 1 N N N N N N -5.857  5.040 -16.726 -2.296 -1.364 -0.001 C10 A1AKC 7  
A1AKC F2  F1  F 0 1 N N N N N N -5.852  6.358 -16.527 -3.581 -1.917 -0.007 F2  A1AKC 8  
A1AKC F   F2  F 0 1 N N N N N N -4.993  4.823 -17.729 -1.613 -1.786 1.145  F   A1AKC 9  
A1AKC F1  F3  F 0 1 N N N N N N -5.301  4.484 -15.649 -1.601 -1.785 -1.140 F1  A1AKC 10 
A1AKC C9  C7  C 0 1 Y N N N N N -7.233  4.504 -17.019 -2.396 0.140  -0.001 C9  A1AKC 11 
A1AKC C3  C8  C 0 1 N N N N N N -8.018  4.676 -14.594 0.092  0.271  0.006  C3  A1AKC 12 
A1AKC O   O1  O 0 1 N N N N N N -7.524  5.762 -14.300 0.177  -0.942 0.007  O   A1AKC 13 
A1AKC C2  C9  C 0 1 Y N N N N N -8.419  4.139 -12.278 2.474  0.409  0.001  C2  A1AKC 14 
A1AKC C1  C10 C 0 1 Y N N N N N -8.196  3.370 -11.172 3.673  1.045  0.001  C1  A1AKC 15 
A1AKC C11 C11 C 0 1 Y N N N N N -8.529  5.444 -11.794 2.720  -0.972 0.002  C11 A1AKC 16 
A1AKC N2  N2  N 0 1 Y N N N N N -8.370  5.493 -10.485 4.015  -1.160 -0.003 N2  A1AKC 17 
A1AKC N   N3  N 0 1 Y N N N N N -8.150  4.208 -10.124 4.642  0.093  -0.004 N   A1AKC 18 
A1AKC C   C12 C 0 1 N N N N N N -7.796  3.890 -8.748  6.087  0.333  -0.007 C   A1AKC 19 
A1AKC H4  H1  H 0 1 N N N N N N -8.888  2.932 -13.922 1.141  1.992  0.006  H4  A1AKC 20 
A1AKC H5  H2  H 0 1 N N N N N N -10.155 3.487 -15.612 -0.446 2.918  0.010  H5  A1AKC 21 
A1AKC H6  H3  H 0 1 N N N N N N -10.698 3.084 -17.977 -2.662 3.985  -0.002 H6  A1AKC 22 
A1AKC H7  H4  H 0 1 N N N N N N -9.045  3.559 -19.716 -4.698 2.604  -0.012 H7  A1AKC 23 
A1AKC H8  H5  H 0 1 N N N N N N -6.830  4.434 -19.117 -4.530 0.149  -0.010 H8  A1AKC 24 
A1AKC H3  H6  H 0 1 N N N N N N -8.079  2.297 -11.145 3.829  2.114  0.004  H3  A1AKC 25 
A1AKC H9  H7  H 0 1 N N N N N N -8.721  6.307 -12.414 1.969  -1.748 0.006  H9  A1AKC 26 
A1AKC H1  H8  H 0 1 N N N N N N -7.756  4.816 -8.156  6.448  0.390  1.020  H1  A1AKC 27 
A1AKC H2  H9  H 0 1 N N N N N N -8.552  3.215 -8.322  6.590  -0.483 -0.524 H2  A1AKC 28 
A1AKC H   H10 H 0 1 N N N N N N -6.812  3.399 -8.727  6.298  1.273  -0.519 H   A1AKC 29 
# 
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 
A1AKC C   N   SING N N 1  
A1AKC N   C1  SING Y N 2  
A1AKC C1  C2  DOUB Y N 3  
A1AKC C2  N1  SING N N 4  
A1AKC N1  C3  SING N N 5  
A1AKC O   C3  DOUB N N 6  
A1AKC C3  C4  SING N N 7  
A1AKC C4  C5  DOUB Y N 8  
A1AKC C5  C6  SING Y N 9  
A1AKC C6  C7  DOUB Y N 10 
A1AKC C7  C8  SING Y N 11 
A1AKC C8  C9  DOUB Y N 12 
A1AKC C4  C9  SING Y N 13 
A1AKC C9  C10 SING N N 14 
A1AKC F   C10 SING N N 15 
A1AKC F1  C10 SING N N 16 
A1AKC C10 F2  SING N N 17 
A1AKC C11 C2  SING Y N 18 
A1AKC N2  C11 DOUB Y N 19 
A1AKC N   N2  SING Y N 20 
A1AKC N1  H4  SING N N 21 
A1AKC C5  H5  SING N N 22 
A1AKC C6  H6  SING N N 23 
A1AKC C7  H7  SING N N 24 
A1AKC C8  H8  SING N N 25 
A1AKC C1  H3  SING N N 26 
A1AKC C11 H9  SING N N 27 
A1AKC C   H1  SING N N 28 
A1AKC C   H2  SING N N 29 
A1AKC C   H   SING N N 30 
# 
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 
A1AKC SMILES           ACDLabs              12.01 "O=C(Nc1cn(C)nc1)c1ccccc1C(F)(F)F"                                                               
A1AKC InChI            InChI                1.06  "InChI=1S/C12H10F3N3O/c1-18-7-8(6-16-18)17-11(19)9-4-2-3-5-10(9)12(13,14)15/h2-7H,1H3,(H,17,19)" 
A1AKC InChIKey         InChI                1.06  HJOQMJVPFXCEBV-UHFFFAOYSA-N                                                                      
A1AKC SMILES_CANONICAL CACTVS               3.385 "Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1"                                                               
A1AKC SMILES           CACTVS               3.385 "Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1"                                                               
A1AKC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)NC(=O)c2ccccc2C(F)(F)F"                                                               
A1AKC SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)NC(=O)c2ccccc2C(F)(F)F"                                                               
# 
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 
A1AKC "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide" 
A1AKC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)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 
A1AKC "Create component" 2024-04-03 RCSB 
A1AKC "Initial release"  2024-05-08 RCSB 
# 
