data_YG0
# 
_chem_comp.id                                    YG0 
_chem_comp.name                                  N-phenylcyclopropanecarboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-27 
_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                        161.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YG0 
_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        7FTD 
_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 
YG0 C4  C1  C 0 1 Y N N -17.582 0.726  -57.039 3.610  0.343  -0.304 C4  YG0 1  
YG0 C5  C2  C 0 1 Y N N -16.574 1.156  -56.214 2.682  1.317  0.015  C5  YG0 2  
YG0 C6  C3  C 0 1 Y N N -16.632 0.921  -54.840 1.380  0.963  0.308  C6  YG0 3  
YG0 C7  C4  C 0 1 N N N -17.286 0.487  -50.537 -2.758 -0.371 0.436  C7  YG0 4  
YG0 C8  C5  C 0 1 N N N -16.365 1.227  -49.608 -3.869 0.584  -0.004 C8  YG0 5  
YG0 O   O1  O 0 1 N N N -17.251 2.185  -52.245 -1.104 1.142  -0.302 O   YG0 6  
YG0 C   C6  C 0 1 N N N -17.410 0.988  -51.957 -1.334 0.067  0.211  C   YG0 7  
YG0 C9  C7  C 0 1 N N N -17.826 1.374  -49.451 -3.601 -0.696 -0.798 C9  YG0 8  
YG0 N   N1  N 0 1 N N N -17.667 0.018  -52.881 -0.315 -0.735 0.579  N   YG0 9  
YG0 C1  C8  C 0 1 Y N N -17.704 0.234  -54.292 1.003  -0.373 0.283  C1  YG0 10 
YG0 C3  C9  C 0 1 Y N N -18.663 0.056  -56.499 3.237  -0.988 -0.336 C3  YG0 11 
YG0 C2  C10 C 0 1 Y N N -18.727 -0.194 -55.128 1.938  -1.349 -0.038 C2  YG0 12 
YG0 H3  H1  H 0 1 N N N -17.531 0.910  -58.102 4.628  0.623  -0.533 H3  YG0 13 
YG0 H4  H2  H 0 1 N N N -15.728 1.681  -56.632 2.976  2.356  0.034  H4  YG0 14 
YG0 H5  H3  H 0 1 N N N -15.838 1.276  -54.200 0.656  1.724  0.558  H5  YG0 15 
YG0 H6  H4  H 0 1 N N N -17.379 -0.599 -50.385 -2.931 -0.965 1.334  H6  YG0 16 
YG0 H8  H5  H 0 1 N N N -15.785 0.674  -48.855 -4.773 0.619  0.605  H8  YG0 17 
YG0 H7  H6  H 0 1 N N N -15.766 2.069  -49.985 -3.570 1.530  -0.456 H7  YG0 18 
YG0 H10 H7  H 0 1 N N N -18.331 0.930  -48.581 -3.126 -0.592 -1.774 H10 YG0 19 
YG0 H9  H8  H 0 1 N N N -18.313 2.326  -49.711 -4.329 -1.503 -0.713 H9  YG0 20 
YG0 H   H9  H 0 1 N N N -17.842 -0.908 -52.547 -0.497 -1.564 1.050  H   YG0 21 
YG0 H2  H10 H 0 1 N N N -19.464 -0.276 -57.143 3.964  -1.747 -0.585 H2  YG0 22 
YG0 H1  H11 H 0 1 N N N -19.574 -0.722 -54.716 1.648  -2.389 -0.058 H1  YG0 23 
# 
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 
YG0 C  O   DOUB N N 1  
YG0 N  C   SING N N 2  
YG0 C1 N   SING N N 3  
YG0 C1 C2  SING Y N 4  
YG0 C2 C3  DOUB Y N 5  
YG0 C3 C4  SING Y N 6  
YG0 C4 C5  DOUB Y N 7  
YG0 C5 C6  SING Y N 8  
YG0 C6 C1  DOUB Y N 9  
YG0 C7 C   SING N N 10 
YG0 C7 C8  SING N N 11 
YG0 C8 C9  SING N N 12 
YG0 C9 C7  SING N N 13 
YG0 C4 H3  SING N N 14 
YG0 C5 H4  SING N N 15 
YG0 C6 H5  SING N N 16 
YG0 C7 H6  SING N N 17 
YG0 C8 H8  SING N N 18 
YG0 C8 H7  SING N N 19 
YG0 C9 H10 SING N N 20 
YG0 C9 H9  SING N N 21 
YG0 N  H   SING N N 22 
YG0 C3 H2  SING N N 23 
YG0 C2 H1  SING N N 24 
# 
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 
YG0 SMILES           ACDLabs              12.01 "O=C(Nc1ccccc1)C1CC1"                                                       
YG0 InChI            InChI                1.06  "InChI=1S/C10H11NO/c12-10(8-6-7-8)11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,11,12)" 
YG0 InChIKey         InChI                1.06  OCHYJSATRBHPLB-UHFFFAOYSA-N                                                 
YG0 SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccccc1)C2CC2"                                                       
YG0 SMILES           CACTVS               3.385 "O=C(Nc1ccccc1)C2CC2"                                                       
YG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)C2CC2"                                                     
YG0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)C2CC2"                                                     
# 
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 
YG0 "SYSTEMATIC NAME" ACDLabs              12.01 N-phenylcyclopropanecarboxamide      
YG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-phenylcyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YG0 "Create component" 2023-01-27 RCSB 
YG0 "Initial release"  2023-02-15 RCSB 
# 
