data_VDQ
# 
_chem_comp.id                                    VDQ 
_chem_comp.name                                  4-morpholin-4-ylaniline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-Morpholinoaniline; 75655" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-05-07 
_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                        178.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VDQ 
_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        7OFV 
_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 
VDQ N1  N1  N 0 1 N N N Y Y N 10.997 -41.222 -10.903 4.512  -0.085 0.245  N1  VDQ 1  
VDQ C1  C1  C 0 1 Y N N N N N 10.893 -42.540 -11.415 3.123  -0.035 0.080  C1  VDQ 2  
VDQ C2  C2  C 0 1 Y N N N N N 10.751 -42.608 -12.803 2.508  1.160  -0.272 C2  VDQ 3  
VDQ C3  C3  C 0 1 Y N N N N N 10.676 -43.831 -13.450 1.138  1.209  -0.435 C3  VDQ 4  
VDQ C4  C4  C 0 1 Y N N N N N 10.700 -45.027 -12.721 0.374  0.064  -0.246 C4  VDQ 5  
VDQ C5  C5  C 0 1 Y N N N N N 10.842 -44.970 -11.332 0.989  -1.130 0.106  C5  VDQ 6  
VDQ C6  C6  C 0 1 Y N N N N N 10.929 -43.737 -10.679 2.360  -1.181 0.263  C6  VDQ 7  
VDQ N2  N2  N 0 1 N N N N N N 10.591 -46.247 -13.422 -1.015 0.115  -0.410 N2  VDQ 8  
VDQ C7  C7  C 0 1 N N N N N N 11.197 -47.455 -12.874 -1.623 -1.201 -0.164 C7  VDQ 9  
VDQ C8  C8  C 0 1 N N N N N N 11.333 -48.532 -13.941 -3.131 -1.115 -0.412 C8  VDQ 10 
VDQ O1  O1  O 0 1 N N N N N N 10.093 -48.665 -14.640 -3.689 -0.097 0.422  O1  VDQ 11 
VDQ C9  C9  C 0 1 N N N N N N 9.602  -47.518 -15.318 -3.121 1.198  0.208  C9  VDQ 12 
VDQ C76 C10 C 0 1 N N N N N N 9.390  -46.420 -14.282 -1.612 1.136  0.463  C76 VDQ 13 
VDQ H1  H1  H 0 1 N N N Y Y N 11.095 -41.257 -9.908  4.942  -0.920 0.487  H1  VDQ 14 
VDQ H2  H2  H 0 1 N Y N Y Y N 11.796 -40.772 -11.301 5.045  0.715  0.114  H2  VDQ 15 
VDQ H3  H3  H 0 1 N N N N N N 10.699 -41.696 -13.379 3.102  2.050  -0.419 H3  VDQ 16 
VDQ H4  H4  H 0 1 N N N N N N 10.598 -43.862 -14.527 0.659  2.138  -0.708 H4  VDQ 17 
VDQ H5  H5  H 0 1 N N N N N N 10.885 -45.885 -10.759 0.396  -2.020 0.252  H5  VDQ 18 
VDQ H6  H6  H 0 1 N N N N N N 11.024 -43.704 -9.604  2.839  -2.111 0.533  H6  VDQ 19 
VDQ H7  H7  H 0 1 N N N N N N 10.565 -47.836 -12.058 -1.184 -1.937 -0.839 H7  VDQ 20 
VDQ H8  H8  H 0 1 N N N N N N 12.195 -47.210 -12.481 -1.439 -1.499 0.868  H8  VDQ 21 
VDQ H9  H9  H 0 1 N N N N N N 11.591 -49.490 -13.465 -3.314 -0.870 -1.458 H9  VDQ 22 
VDQ H10 H10 H 0 1 N N N N N N 12.125 -48.249 -14.649 -3.594 -2.074 -0.177 H10 VDQ 23 
VDQ H11 H11 H 0 1 N N N N N N 10.333 -47.187 -16.070 -3.304 1.511  -0.820 H11 VDQ 24 
VDQ H12 H12 H 0 1 N N N N N N 8.648  -47.755 -15.813 -3.576 1.913  0.893  H12 VDQ 25 
VDQ H13 H13 H 0 1 N N N N N N 9.182  -45.473 -14.801 -1.429 0.875  1.505  H13 VDQ 26 
VDQ H14 H14 H 0 1 N N N N N N 8.531  -46.687 -13.648 -1.166 2.106  0.246  H14 VDQ 27 
# 
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 
VDQ C9  O1  SING N N 1  
VDQ C9  C76 SING N N 2  
VDQ O1  C8  SING N N 3  
VDQ C76 N2  SING N N 4  
VDQ C8  C7  SING N N 5  
VDQ C3  C2  DOUB Y N 6  
VDQ C3  C4  SING Y N 7  
VDQ N2  C7  SING N N 8  
VDQ N2  C4  SING N N 9  
VDQ C2  C1  SING Y N 10 
VDQ C4  C5  DOUB Y N 11 
VDQ C1  N1  SING N N 12 
VDQ C1  C6  DOUB Y N 13 
VDQ C5  C6  SING Y N 14 
VDQ N1  H1  SING N N 15 
VDQ N1  H2  SING N N 16 
VDQ C2  H3  SING N N 17 
VDQ C3  H4  SING N N 18 
VDQ C5  H5  SING N N 19 
VDQ C6  H6  SING N N 20 
VDQ C7  H7  SING N N 21 
VDQ C7  H8  SING N N 22 
VDQ C8  H9  SING N N 23 
VDQ C8  H10 SING N N 24 
VDQ C9  H11 SING N N 25 
VDQ C9  H12 SING N N 26 
VDQ C76 H13 SING N N 27 
VDQ C76 H14 SING N N 28 
# 
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 
VDQ InChI            InChI                1.03  "InChI=1S/C10H14N2O/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8,11H2" 
VDQ InChIKey         InChI                1.03  PHNDZBFLOPIMSM-UHFFFAOYSA-N                                             
VDQ SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1)N2CCOCC2"                                                   
VDQ SMILES           CACTVS               3.385 "Nc1ccc(cc1)N2CCOCC2"                                                   
VDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)N2CCOCC2"                                                   
VDQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)N2CCOCC2"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           VDQ 
_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        4-morpholin-4-ylaniline 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 VDQ 4-Morpholinoaniline PUBCHEM ? 
2 VDQ 75655               PUBCHEM ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VDQ "Create component" 2021-05-07 PDBE 
VDQ "Initial release"  2021-08-11 RCSB 
VDQ "Modify backbone"  2023-11-03 PDBE 
VDQ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            VDQ 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_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      ? 
# 
