data_A1AVP
# 
_chem_comp.id                                    A1AVP 
_chem_comp.name                                  "1-[4-(3-aminopropyl)phenyl]-2-sulfanylethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-20 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        209.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVP 
_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        9CBJ 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AVP C02  C1  C 0 1 N N N N N N 21.360 39.902 34.047 -3.360 0.907  -0.013 C02  A1AVP 1  
A1AVP C03  C2  C 0 1 N N N N N N 22.509 39.879 33.053 -2.523 -0.341 0.100  C03  A1AVP 2  
A1AVP C04  C3  C 0 1 Y N N N N N 23.949 39.746 33.464 -1.078 -0.285 -0.170 C04  A1AVP 3  
A1AVP C05  C4  C 0 1 Y N N N N N 24.998 40.061 32.601 -0.476 0.925  -0.527 C05  A1AVP 4  
A1AVP C06  C5  C 0 1 Y N N N N N 26.346 39.930 32.993 0.879  0.970  -0.779 C06  A1AVP 5  
A1AVP C07  C6  C 0 1 Y N N N N N 26.745 39.477 34.264 1.643  -0.180 -0.679 C07  A1AVP 6  
A1AVP C08  C7  C 0 1 N N N N N N 28.225 39.335 34.658 3.123  -0.123 -0.956 C08  A1AVP 7  
A1AVP C09  C8  C 0 1 N N N N N N 28.928 38.028 34.175 3.874  0.183  0.342  C09  A1AVP 8  
A1AVP C10  C9  C 0 1 N N N N N N 30.342 38.164 33.508 5.377  0.241  0.060  C10  A1AVP 9  
A1AVP C12  C10 C 0 1 Y N N N N N 25.673 39.157 35.128 1.055  -1.382 -0.326 C12  A1AVP 10 
A1AVP C13  C11 C 0 1 Y N N N N N 24.315 39.284 34.747 -0.298 -1.442 -0.067 C13  A1AVP 11 
A1AVP N11  N1  N 0 1 N N N N N N 31.323 38.873 34.358 6.097  0.534  1.306  N11  A1AVP 12 
A1AVP O14  O1  O 0 1 N N N N N N 22.219 39.967 31.834 -3.041 -1.392 0.414  O14  A1AVP 13 
A1AVP S01  S1  S 0 1 N N N N N N 19.728 39.545 33.241 -5.087 0.515  0.379  S01  A1AVP 14 
A1AVP H021 H1  H 0 0 N N N N N N 21.315 40.897 34.513 -2.990 1.657  0.686  H021 A1AVP 15 
A1AVP H022 H2  H 0 0 N N N N N N 21.546 39.143 34.821 -3.297 1.296  -1.029 H022 A1AVP 16 
A1AVP H051 H3  H 0 0 N N N N N N 24.772 40.415 31.606 -1.071 1.823  -0.606 H051 A1AVP 17 
A1AVP H061 H4  H 0 0 N N N N N N 27.113 40.191 32.279 1.346  1.904  -1.054 H061 A1AVP 18 
A1AVP H082 H5  H 0 0 N N N N N N 28.288 39.367 35.756 3.456  -1.082 -1.351 H082 A1AVP 19 
A1AVP H081 H6  H 0 0 N N N N N N 28.772 40.190 34.234 3.326  0.661  -1.686 H081 A1AVP 20 
A1AVP H091 H7  H 0 0 N N N N N N 29.040 37.372 35.051 3.541  1.142  0.737  H091 A1AVP 21 
A1AVP H092 H8  H 0 0 N N N N N N 28.263 37.549 33.441 3.671  -0.601 1.072  H092 A1AVP 22 
A1AVP H102 H9  H 0 0 N N N N N N 30.727 37.155 33.297 5.710  -0.719 -0.335 H102 A1AVP 23 
A1AVP H101 H10 H 0 0 N N N N N N 30.231 38.719 32.565 5.580  1.024  -0.670 H101 A1AVP 24 
A1AVP H121 H11 H 0 0 N N N N N N 25.899 38.800 36.122 1.658  -2.275 -0.251 H121 A1AVP 25 
A1AVP H131 H12 H 0 0 N N N N N N 23.542 39.022 35.454 -0.755 -2.380 0.213  H131 A1AVP 26 
A1AVP H1   H13 H 0 1 N N N N N N 32.200 38.928 33.881 5.875  -0.143 2.021  H1   A1AVP 27 
A1AVP H111 H14 H 0 0 N N N N N N 30.991 39.796 34.551 7.092  0.577  1.147  H111 A1AVP 28 
A1AVP H011 H16 H 0 0 N N N N N N 20.043 39.548 31.980 -5.706 1.701  0.240  H011 A1AVP 29 
# 
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 
A1AVP C02 S01  SING N N 1  
A1AVP C03 C02  SING N N 2  
A1AVP C05 C04  DOUB Y N 3  
A1AVP C06 C05  SING Y N 4  
A1AVP C07 C06  DOUB Y N 5  
A1AVP C09 C08  SING N N 6  
A1AVP C10 C09  SING N N 7  
A1AVP N11 C10  SING N N 8  
A1AVP C08 C07  SING N N 9  
A1AVP C12 C07  SING Y N 10 
A1AVP C13 C12  DOUB Y N 11 
A1AVP C04 C03  SING N N 12 
A1AVP O14 C03  DOUB N N 13 
A1AVP C04 C13  SING Y N 14 
A1AVP C02 H021 SING N N 15 
A1AVP C02 H022 SING N N 16 
A1AVP C05 H051 SING N N 17 
A1AVP C06 H061 SING N N 18 
A1AVP C08 H082 SING N N 19 
A1AVP C08 H081 SING N N 20 
A1AVP C09 H091 SING N N 21 
A1AVP C09 H092 SING N N 22 
A1AVP C10 H102 SING N N 23 
A1AVP C10 H101 SING N N 24 
A1AVP C12 H121 SING N N 25 
A1AVP C13 H131 SING N N 26 
A1AVP N11 H1   SING N N 27 
A1AVP N11 H111 SING N N 28 
A1AVP S01 H011 SING N N 29 
# 
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 
A1AVP SMILES           ACDLabs              12.01 "SCC(=O)c1ccc(CCCN)cc1"                                                        
A1AVP InChI            InChI                1.06  "InChI=1S/C11H15NOS/c12-7-1-2-9-3-5-10(6-4-9)11(13)8-14/h3-6,14H,1-2,7-8,12H2" 
A1AVP InChIKey         InChI                1.06  OZSHBNBXWNRHLO-UHFFFAOYSA-N                                                    
A1AVP SMILES_CANONICAL CACTVS               3.385 "NCCCc1ccc(cc1)C(=O)CS"                                                        
A1AVP SMILES           CACTVS               3.385 "NCCCc1ccc(cc1)C(=O)CS"                                                        
A1AVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCCN)C(=O)CS"                                                        
A1AVP SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCCN)C(=O)CS"                                                        
# 
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 
A1AVP "SYSTEMATIC NAME" ACDLabs              12.01 "1-[4-(3-aminopropyl)phenyl]-2-sulfanylethan-1-one" 
A1AVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(3-azanylpropyl)phenyl]-2-sulfanyl-ethanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVP "Create component" 2024-06-20 RCSB 
A1AVP "Initial release"  2024-09-11 RCSB 
# 
