data_YDG
# 
_chem_comp.id                                    YDG 
_chem_comp.name                                  "N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-25 
_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                        153.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YDG 
_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        7FSN 
_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 
YDG C10  C1  C 0 1 Y N N -37.065 0.899  -21.094 3.034  0.798  -0.417 C10  YDG 1  
YDG C01  C2  C 0 1 N N N -31.800 0.580  -24.396 -3.363 1.034  0.305  C01  YDG 2  
YDG N02  N1  N 0 1 N N N -32.623 -0.535 -23.968 -2.422 -0.049 0.009  N02  YDG 3  
YDG C03  C3  C 0 1 N N N -32.224 -1.897 -24.281 -2.924 -1.380 -0.344 C03  YDG 4  
YDG C04  C4  C 0 1 N N N -33.820 -0.236 -23.224 -1.095 0.178  0.062  C04  YDG 5  
YDG O05  O1  O 0 1 N N N -34.069 0.906  -23.011 -0.679 1.279  0.355  O05  YDG 6  
YDG C06  C5  C 0 1 N N N -34.762 -1.325 -22.723 -0.127 -0.937 -0.242 C06  YDG 7  
YDG N07  N2  N 0 1 Y N N -35.767 -0.664 -21.921 1.245  -0.440 -0.116 N07  YDG 8  
YDG C08  C6  C 0 1 Y N N -36.441 -1.243 -20.960 2.214  -0.970 0.658  C08  YDG 9  
YDG C09  C7  C 0 1 Y N N -37.269 -0.295 -20.431 3.329  -0.221 0.495  C09  YDG 10 
YDG N11  N3  N 0 1 Y N N -36.139 0.678  -22.025 1.785  0.668  -0.784 N11  YDG 11 
YDG H101 H1  H 0 0 N N N -37.563 1.836  -20.895 3.717  1.562  -0.755 H101 YDG 12 
YDG H012 H2  H 0 0 N N N -32.261 1.524  -24.069 -3.591 1.037  1.371  H012 YDG 13 
YDG H011 H3  H 0 0 N N N -30.798 0.488  -23.951 -2.917 1.989  0.026  H011 YDG 14 
YDG H013 H4  H 0 0 N N N -31.716 0.574  -25.493 -4.281 0.883  -0.262 H013 YDG 15 
YDG H032 H5  H 0 0 N N N -32.968 -2.600 -23.877 -3.055 -1.443 -1.424 H032 YDG 16 
YDG H033 H6  H 0 0 N N N -32.160 -2.018 -25.372 -2.210 -2.136 -0.019 H033 YDG 17 
YDG H031 H7  H 0 0 N N N -31.242 -2.104 -23.831 -3.882 -1.549 0.148  H031 YDG 18 
YDG H061 H8  H 0 0 N N N -35.233 -1.840 -23.573 -0.283 -1.755 0.461  H061 YDG 19 
YDG H062 H9  H 0 0 N N N -34.209 -2.054 -22.113 -0.293 -1.294 -1.258 H062 YDG 20 
YDG H081 H10 H 0 0 N N N -36.358 -2.273 -20.646 2.117  -1.836 1.296  H081 YDG 21 
YDG H091 H11 H 0 0 N N N -37.970 -0.453 -19.625 4.280  -0.381 0.983  H091 YDG 22 
# 
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 
YDG N02 C01  SING N N 1  
YDG C03 N02  SING N N 2  
YDG C04 N02  SING N N 3  
YDG O05 C04  DOUB N N 4  
YDG C06 C04  SING N N 5  
YDG N07 C06  SING N N 6  
YDG C08 N07  SING Y N 7  
YDG C09 C08  DOUB Y N 8  
YDG C10 C09  SING Y N 9  
YDG N11 C10  DOUB Y N 10 
YDG N07 N11  SING Y N 11 
YDG C10 H101 SING N N 12 
YDG C01 H012 SING N N 13 
YDG C01 H011 SING N N 14 
YDG C01 H013 SING N N 15 
YDG C03 H032 SING N N 16 
YDG C03 H033 SING N N 17 
YDG C03 H031 SING N N 18 
YDG C06 H061 SING N N 19 
YDG C06 H062 SING N N 20 
YDG C08 H081 SING N N 21 
YDG C09 H091 SING N N 22 
# 
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 
YDG SMILES           ACDLabs              12.01 "O=C(Cn1cccn1)N(C)C"                                            
YDG InChI            InChI                1.06  "InChI=1S/C7H11N3O/c1-9(2)7(11)6-10-5-3-4-8-10/h3-5H,6H2,1-2H3" 
YDG InChIKey         InChI                1.06  HTIDWWCOZGRQRN-UHFFFAOYSA-N                                     
YDG SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)Cn1cccn1"                                            
YDG SMILES           CACTVS               3.385 "CN(C)C(=O)Cn1cccn1"                                            
YDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)Cn1cccn1"                                            
YDG SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)Cn1cccn1"                                            
# 
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 
YDG "SYSTEMATIC NAME" ACDLabs              12.01 "N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide"    
YDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-dimethyl-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 
YDG "Create component" 2023-01-25 RCSB 
YDG "Initial release"  2023-02-15 RCSB 
# 
