data_QU8
# 
_chem_comp.id                                    QU8 
_chem_comp.name                                  "~{N}-(4-methoxyphenyl)methanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-08-11 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        151.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QU8 
_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        7AZC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
QU8 C4  C1 C 0 1 Y N N N N N -7.452 29.366 13.032 -1.625 0.319  -0.068 C4  QU8 1  
QU8 C3  C2 C 0 1 Y N N N N N -6.672 28.691 13.938 -0.629 1.248  -0.334 C3  QU8 2  
QU8 C2  C3 C 0 1 Y N N N N N -6.293 27.388 13.662 0.689  0.846  -0.411 C2  QU8 3  
QU8 C1  C4 C 0 1 Y N N N N N -6.671 26.741 12.501 1.019  -0.490 -0.223 C1  QU8 4  
QU8 C   C5 C 0 1 N N N Y N Y -5.834 24.925 11.162 3.339  -0.072 0.106  C   QU8 5  
QU8 OXT O1 O 0 1 N N N Y N Y -5.422 25.610 10.226 3.063  0.988  0.627  OXT QU8 6  
QU8 NA  N1 N 0 1 N N N N N N -6.282 25.472 12.278 2.357  -0.899 -0.301 NA  QU8 7  
QU8 C5  C6 C 0 1 Y N N N N N -7.865 28.734 11.888 -1.295 -1.015 0.125  C5  QU8 8  
QU8 C6  C7 C 0 1 Y N N N N N -7.470 27.452 11.636 0.023  -1.420 0.042  C6  QU8 9  
QU8 O7  O2 O 0 1 N N N N N N -7.880 30.608 13.222 -2.923 0.716  0.008  O7  QU8 10 
QU8 C8  C8 C 0 1 N N N N N N -7.707 31.280 14.401 -3.895 -0.294 0.284  C8  QU8 11 
QU8 H1  H1 H 0 1 N N N N N N -6.358 29.170 14.854 -0.886 2.287  -0.480 H1  QU8 12 
QU8 H2  H2 H 0 1 N N N N N N -5.681 26.860 14.378 1.464  1.569  -0.618 H2  QU8 13 
QU8 H3  H3 H 0 1 N Y N Y N Y -5.829 23.849 11.069 4.373  -0.352 -0.032 H3  QU8 14 
QU8 H4  H4 H 0 1 N N N N N N -6.340 24.859 13.066 2.576  -1.778 -0.648 H4  QU8 15 
QU8 H5  H5 H 0 1 N N N N N N -8.503 29.250 11.186 -2.070 -1.737 0.335  H5  QU8 16 
QU8 H6  H6 H 0 1 N N N N N N -7.797 26.978 10.723 0.279  -2.458 0.193  H6  QU8 17 
QU8 H7  H7 H 0 1 N N N N N N -8.143 32.286 14.317 -3.866 -1.050 -0.500 H7  QU8 18 
QU8 H8  H8 H 0 1 N N N N N N -8.206 30.730 15.213 -3.674 -0.758 1.245  H8  QU8 19 
QU8 H9  H9 H 0 1 N N N N N N -6.632 31.363 14.621 -4.887 0.157  0.318  H9  QU8 20 
# 
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 
QU8 OXT C  DOUB N N 1  
QU8 C   NA SING N N 2  
QU8 C6  C5 DOUB Y N 3  
QU8 C6  C1 SING Y N 4  
QU8 C5  C4 SING Y N 5  
QU8 NA  C1 SING N N 6  
QU8 C1  C2 DOUB Y N 7  
QU8 C4  O7 SING N N 8  
QU8 C4  C3 DOUB Y N 9  
QU8 O7  C8 SING N N 10 
QU8 C2  C3 SING Y N 11 
QU8 C3  H1 SING N N 12 
QU8 C2  H2 SING N N 13 
QU8 C   H3 SING N N 14 
QU8 NA  H4 SING N N 15 
QU8 C5  H5 SING N N 16 
QU8 C6  H6 SING N N 17 
QU8 C8  H7 SING N N 18 
QU8 C8  H8 SING N N 19 
QU8 C8  H9 SING N N 20 
# 
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 
QU8 InChI            InChI                1.03  "InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-6H,1H3,(H,9,10)" 
QU8 InChIKey         InChI                1.03  SXEVZVMJNXOXIJ-UHFFFAOYSA-N                                      
QU8 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(NC=O)cc1"                                               
QU8 SMILES           CACTVS               3.385 "COc1ccc(NC=O)cc1"                                               
QU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)NC=O"                                               
QU8 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)NC=O"                                               
# 
_pdbx_chem_comp_identifier.comp_id           QU8 
_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-methoxyphenyl)methanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QU8 "Create component"   2020-08-11 PDBE 
QU8 "Other modification" 2020-11-16 PDBE 
QU8 "Initial release"    2021-12-01 RCSB 
QU8 "Modify backbone"    2023-11-03 PDBE 
QU8 "Modify PCM"         2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 QU8 ? None "Non-standard residue" "Amino-acid side chain and backbone" N-terminal ? ? ? ? 
2 QU8 ? None "Non-standard residue" "Amino-acid side chain and backbone" N-terminal ? ? ? ? 
# 
