data_YDX
# 
_chem_comp.id                                    YDX 
_chem_comp.name                                  "N-(1-methyl-1H-pyrazol-3-yl)-2-(1H-pyrazol-1-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-26 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        205.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YDX 
_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        7FSW 
_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.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 
YDX C13  C1  C 0 1 Y N N -32.798 -5.156  -50.945 4.235  1.214  -0.414 C13  YDX 1  
YDX C01  C2  C 0 1 N N N -32.010 -9.388  -41.572 -5.518 0.099  0.048  C01  YDX 2  
YDX N02  N1  N 0 1 Y N N -32.268 -8.736  -42.862 -4.056 0.188  0.056  N02  YDX 3  
YDX C03  C3  C 0 1 Y N N -33.036 -7.679  -43.087 -3.330 1.310  0.243  C03  YDX 4  
YDX C04  C4  C 0 1 Y N N -32.993 -7.402  -44.439 -2.022 0.974  0.179  C04  YDX 5  
YDX C05  C5  C 0 1 Y N N -32.158 -8.339  -45.038 -1.944 -0.408 -0.056 C05  YDX 6  
YDX N06  N2  N 0 1 N N N -31.761 -8.486  -46.428 -0.765 -1.155 -0.188 N06  YDX 7  
YDX C07  C6  C 0 1 N N N -32.109 -7.533  -47.459 0.433  -0.546 -0.089 C07  YDX 8  
YDX O08  O1  O 0 1 N N N -32.759 -6.551  -47.279 0.492  0.648  0.113  O08  YDX 9  
YDX C09  C7  C 0 1 N N N -31.619 -7.806  -48.859 1.701  -1.349 -0.231 C09  YDX 10 
YDX N10  N3  N 0 1 Y N N -31.813 -6.603  -49.658 2.859  -0.464 -0.085 N10  YDX 11 
YDX C11  C8  C 0 1 Y N N -30.893 -5.688  -49.861 3.876  -0.624 0.787  C11  YDX 12 
YDX C12  C9  C 0 1 Y N N -31.486 -4.757  -50.671 4.738  0.403  0.608  C12  YDX 13 
YDX N14  N4  N 0 1 Y N N -32.996 -6.300  -50.310 3.109  0.695  -0.831 N14  YDX 14 
YDX N15  N5  N 0 1 Y N N -31.721 -9.143  -44.065 -3.166 -0.879 -0.124 N15  YDX 15 
YDX H131 H1  H 0 0 N N N -33.514 -4.630  -51.559 4.695  2.115  -0.792 H131 YDX 16 
YDX H012 H2  H 0 0 N N N -31.324 -10.235 -41.719 -5.876 -0.090 1.060  H012 YDX 17 
YDX H011 H3  H 0 0 N N N -31.555 -8.664  -40.880 -5.937 1.037  -0.317 H011 YDX 18 
YDX H013 H4  H 0 0 N N N -32.958 -9.753  -41.150 -5.830 -0.716 -0.606 H013 YDX 19 
YDX H031 H5  H 0 0 N N N -33.596 -7.131  -42.344 -3.725 2.301  0.413  H031 YDX 20 
YDX H041 H6  H 0 0 N N N -33.515 -6.601  -44.942 -1.186 1.648  0.290  H041 YDX 21 
YDX H061 H7  H 0 0 N N N -31.220 -9.287  -46.685 -0.812 -2.110 -0.350 H061 YDX 22 
YDX H092 H8  H 0 0 N N N -30.551 -8.067  -48.834 1.732  -2.118 0.541  H092 YDX 23 
YDX H091 H9  H 0 0 N N N -32.190 -8.638  -49.296 1.724  -1.820 -1.214 H091 YDX 24 
YDX H111 H10 H 0 0 N N N -29.885 -5.673  -49.473 3.981  -1.427 1.502  H111 YDX 25 
YDX H121 H11 H 0 0 N N N -31.015 -3.858  -51.040 5.654  0.567  1.158  H121 YDX 26 
# 
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 
YDX N02 C01  SING N N 1  
YDX C03 N02  SING Y N 2  
YDX C04 C03  DOUB Y N 3  
YDX C05 C04  SING Y N 4  
YDX C07 N06  SING N N 5  
YDX O08 C07  DOUB N N 6  
YDX C09 C07  SING N N 7  
YDX N10 C09  SING N N 8  
YDX C11 N10  SING Y N 9  
YDX C12 C11  DOUB Y N 10 
YDX C13 C12  SING Y N 11 
YDX N14 C13  DOUB Y N 12 
YDX N06 C05  SING N N 13 
YDX N15 C05  DOUB Y N 14 
YDX N02 N15  SING Y N 15 
YDX N10 N14  SING Y N 16 
YDX C13 H131 SING N N 17 
YDX C01 H012 SING N N 18 
YDX C01 H011 SING N N 19 
YDX C01 H013 SING N N 20 
YDX C03 H031 SING N N 21 
YDX C04 H041 SING N N 22 
YDX N06 H061 SING N N 23 
YDX C09 H092 SING N N 24 
YDX C09 H091 SING N N 25 
YDX C11 H111 SING N N 26 
YDX C12 H121 SING N N 27 
# 
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 
YDX SMILES           ACDLabs              12.01 "O=C(Nc1ccn(C)n1)Cn1cccn1"                                                                
YDX InChI            InChI                1.06  "InChI=1S/C9H11N5O/c1-13-6-3-8(12-13)11-9(15)7-14-5-2-4-10-14/h2-6H,7H2,1H3,(H,11,12,15)" 
YDX InChIKey         InChI                1.06  DEBBFOBAIIGVSG-UHFFFAOYSA-N                                                               
YDX SMILES_CANONICAL CACTVS               3.385 "Cn1ccc(NC(=O)Cn2cccn2)n1"                                                                
YDX SMILES           CACTVS               3.385 "Cn1ccc(NC(=O)Cn2cccn2)n1"                                                                
YDX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)NC(=O)Cn2cccn2"                                                                
YDX SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)NC(=O)Cn2cccn2"                                                                
# 
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 
YDX "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-methyl-1H-pyrazol-3-yl)-2-(1H-pyrazol-1-yl)acetamide" 
YDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1-methylpyrazol-3-yl)-2-pyrazol-1-yl-ethanamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YDX "Create component" 2023-01-26 RCSB 
YDX "Initial release"  2023-02-15 RCSB 
# 
