data_YDQ
# 
_chem_comp.id                                    YDQ 
_chem_comp.name                                  "2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BADAN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-26 
_chem_comp.pdbx_modified_date                    2023-08-25 
_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                        292.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YDQ 
_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        8FXU 
_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 
YDQ C10 C1  C  0 1 Y N N 50.140 69.259 159.063 -0.250 1.022  0.002  C10 YDQ 1  
YDQ C13 C2  C  0 1 Y N N 49.999 66.549 159.792 -1.068 -1.664 -0.003 C13 YDQ 2  
YDQ C01 C3  C  0 1 N N N 46.746 68.696 164.646 -6.671 0.877  -0.003 C01 YDQ 3  
YDQ C03 C4  C  0 1 N N N 47.288 66.289 164.120 -6.132 -1.603 0.002  C03 YDQ 4  
YDQ C04 C5  C  0 1 Y N N 48.084 68.121 162.591 -4.324 0.089  0.000  C04 YDQ 5  
YDQ C05 C6  C  0 1 Y N N 48.691 67.160 161.788 -3.403 -0.938 0.003  C05 YDQ 6  
YDQ C06 C7  C  0 1 Y N N 49.380 67.549 160.602 -2.033 -0.638 0.004  C06 YDQ 7  
YDQ C07 C8  C  0 1 Y N N 49.445 68.871 160.249 -1.617 0.719  0.002  C07 YDQ 8  
YDQ C08 C9  C  0 1 Y N N 48.817 69.856 161.070 -2.585 1.742  -0.002 C08 YDQ 9  
YDQ C09 C10 C  0 1 Y N N 48.146 69.471 162.230 -3.906 1.426  -0.002 C09 YDQ 10 
YDQ C11 C11 C  0 1 Y N N 50.742 68.276 158.279 0.679  -0.012 0.001  C11 YDQ 11 
YDQ C12 C12 C  0 1 Y N N 50.673 66.928 158.639 0.252  -1.355 -0.002 C12 YDQ 12 
YDQ C14 C13 C  0 1 N N N 51.462 68.658 156.996 2.115  0.297  0.001  C14 YDQ 13 
YDQ C16 C14 C  0 1 N N N 52.092 70.026 156.842 3.126  -0.820 -0.002 C16 YDQ 14 
YDQ N02 N1  N  0 1 N N N 47.379 67.704 163.792 -5.686 -0.207 -0.000 N02 YDQ 15 
YDQ O15 O1  O  0 1 N N N 51.495 67.899 156.088 2.487  1.452  0.003  O15 YDQ 16 
YDQ H1  H1  H  0 1 N N N 50.198 70.299 158.778 0.080  2.050  -0.000 H1  YDQ 17 
YDQ H2  H2  H  0 1 N N N 49.943 65.508 160.074 -1.380 -2.698 -0.001 H2  YDQ 18 
YDQ H3  H3  H  0 1 N N N 46.266 68.194 165.499 -6.915 1.144  -1.031 H3  YDQ 19 
YDQ H4  H4  H  0 1 N N N 47.506 69.400 165.015 -7.575 0.548  0.510  H4  YDQ 20 
YDQ H5  H5  H  0 1 N N N 45.987 69.245 164.070 -6.257 1.745  0.510  H5  YDQ 21 
YDQ H6  H6  H  0 1 N N N 46.723 66.165 165.056 -6.244 -1.947 1.030  H6  YDQ 22 
YDQ H7  H7  H  0 1 N N N 46.772 65.757 163.307 -7.090 -1.679 -0.513 H7  YDQ 23 
YDQ H8  H8  H  0 1 N N N 48.300 65.876 164.245 -5.394 -2.221 -0.511 H8  YDQ 24 
YDQ H9  H9  H  0 1 N N N 48.640 66.117 162.064 -3.734 -1.966 0.005  H9  YDQ 25 
YDQ H10 H10 H  0 1 N N N 48.862 70.899 160.793 -2.277 2.778  -0.003 H10 YDQ 26 
YDQ H11 H11 H  0 1 N N N 47.673 70.217 162.851 -4.643 2.215  -0.004 H11 YDQ 27 
YDQ H12 H12 H  0 1 N N N 51.145 66.180 158.019 0.986  -2.148 -0.003 H12 YDQ 28 
YDQ H13 H13 H  0 1 N N N 51.628 70.725 157.553 2.990  -1.436 0.887  H13 YDQ 29 
YDQ H14 H14 H  0 1 N N N 53.171 69.958 157.046 2.989  -1.432 -0.893 H14 YDQ 30 
YDQ BR1 BR1 BR 0 0 N Y N 51.831 70.633 155.127 4.940  -0.062 -0.001 BR1 YDQ 31 
# 
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 
YDQ O15 C14 DOUB N N 1  
YDQ C16 C14 SING N N 2  
YDQ C14 C11 SING N N 3  
YDQ C11 C12 DOUB Y N 4  
YDQ C11 C10 SING Y N 5  
YDQ C12 C13 SING Y N 6  
YDQ C10 C07 DOUB Y N 7  
YDQ C13 C06 DOUB Y N 8  
YDQ C07 C06 SING Y N 9  
YDQ C07 C08 SING Y N 10 
YDQ C06 C05 SING Y N 11 
YDQ C08 C09 DOUB Y N 12 
YDQ C05 C04 DOUB Y N 13 
YDQ C09 C04 SING Y N 14 
YDQ C04 N02 SING N N 15 
YDQ N02 C03 SING N N 16 
YDQ N02 C01 SING N N 17 
YDQ C10 H1  SING N N 18 
YDQ C13 H2  SING N N 19 
YDQ C01 H3  SING N N 20 
YDQ C01 H4  SING N N 21 
YDQ C01 H5  SING N N 22 
YDQ C03 H6  SING N N 23 
YDQ C03 H7  SING N N 24 
YDQ C03 H8  SING N N 25 
YDQ C05 H9  SING N N 26 
YDQ C08 H10 SING N N 27 
YDQ C09 H11 SING N N 28 
YDQ C12 H12 SING N N 29 
YDQ C16 H13 SING N N 30 
YDQ C16 H14 SING N N 31 
YDQ C16 BR1 SING N N 32 
# 
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 
YDQ SMILES           ACDLabs              12.01 "BrCC(=O)c1ccc2cc(ccc2c1)N(C)C"                                                        
YDQ InChI            InChI                1.06  "InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3" 
YDQ InChIKey         InChI                1.06  ZEIHZWQYRTVVMA-UHFFFAOYSA-N                                                            
YDQ SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc2cc(ccc2c1)C(=O)CBr"                                                        
YDQ SMILES           CACTVS               3.385 "CN(C)c1ccc2cc(ccc2c1)C(=O)CBr"                                                        
YDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2cc(ccc2c1)C(=O)CBr"                                                        
YDQ SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2cc(ccc2c1)C(=O)CBr"                                                        
# 
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 
YDQ "SYSTEMATIC NAME" ACDLabs              12.01 "2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one" 
YDQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-bromanyl-1-[6-(dimethylamino)naphthalen-2-yl]ethanone" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      YDQ 
_pdbx_chem_comp_synonyms.name         BADAN 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YDQ "Create component" 2023-01-26 RCSB 
YDQ "Initial release"  2023-08-30 RCSB 
# 
