data_A1AYH
# 
_chem_comp.id                                    A1AYH 
_chem_comp.name                                  "N-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        295.784 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYH 
_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        7HAY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1AYH C10 C1  C  0 1 Y N N N N N 12.340 30.983 23.974 -6.918 0.859  0.004  C10 A1AYH 1  
A1AYH C13 C2  C  0 1 Y N N N N N 4.978  33.933 25.610 3.936  -0.564 -1.201 C13 A1AYH 2  
A1AYH C11 C3  C  0 1 Y N N N N N 13.422 31.181 23.083 -7.938 -0.105 -0.003 C11 A1AYH 3  
A1AYH C12 C4  C  0 1 Y N N N N N 12.928 30.952 21.819 -7.340 -1.317 -0.005 C12 A1AYH 4  
A1AYH C14 C5  C  0 1 Y N N N N N 5.634  35.101 25.957 5.253  -0.145 -1.199 C14 A1AYH 5  
A1AYH C1  C6  C  0 1 Y N N N N N 6.894  35.023 26.501 5.911  0.062  0.001  C1  A1AYH 6  
A1AYH C2  C7  C  0 1 Y N N N N N 7.510  33.813 26.704 5.250  -0.150 1.197  C2  A1AYH 7  
A1AYH C3  C8  C  0 1 Y N N N N N 6.840  32.656 26.354 3.933  -0.570 1.194  C3  A1AYH 8  
A1AYH C4  C9  C  0 1 Y N N N N N 5.572  32.698 25.799 3.275  -0.771 -0.005 C4  A1AYH 9  
A1AYH C5  C10 C  0 1 N N N N N N 4.854  31.425 25.423 1.838  -1.228 -0.008 C5  A1AYH 10 
A1AYH C6  C11 C  0 1 N N N N N N 6.880  31.087 23.481 -0.912 -0.523 -0.004 C6  A1AYH 11 
A1AYH C7  C12 C  0 1 N N N N N N 7.594  29.991 22.707 -1.967 0.586  0.003  C7  A1AYH 12 
A1AYH C8  C13 C  0 1 N N N N N N 9.883  30.336 23.579 -4.396 0.777  0.003  C8  A1AYH 13 
A1AYH C9  C14 C  0 1 Y N N N N N 11.274 30.654 23.222 -5.734 0.178  -0.001 C9  A1AYH 14 
A1AYH N1  N1  N  0 1 N N N N N N 9.018  30.238 22.560 -3.304 -0.013 -0.001 N1  A1AYH 15 
A1AYH O1  O1  O  0 1 N N N N N N 9.542  30.187 24.754 -4.271 1.988  0.011  O1  A1AYH 16 
A1AYH O2  O2  O  0 1 Y N N N N N 11.607 30.628 21.896 -6.012 -1.142 0.000  O2  A1AYH 17 
A1AYH S1  S1  S  0 1 N N N N N N 5.097  30.863 23.708 0.744  0.218  0.001  S1  A1AYH 18 
A1AYH CL1 CL1 CL 0 0 N N N N N N 7.729  36.485 26.939 7.565  0.588  0.004  CL1 A1AYH 19 
A1AYH H10 H1  H  0 1 N N N N N N 12.365 31.078 25.050 -7.045 1.931  0.006  H10 A1AYH 20 
A1AYH H13 H2  H  0 1 N N N N N N 3.987  33.986 25.185 3.423  -0.725 -2.137 H13 A1AYH 21 
A1AYH H11 H3  H  0 1 N N N N N N 14.433 31.457 23.343 -9.001 0.085  -0.005 H11 A1AYH 22 
A1AYH H12 H4  H  0 1 N N N N N N 13.500 31.019 20.906 -7.849 -2.270 -0.009 H12 A1AYH 23 
A1AYH H14 H5  H  0 1 N N N N N N 5.163  36.060 25.803 5.769  0.021  -2.133 H14 A1AYH 24 
A1AYH H2  H6  H  0 1 N N N N N N 8.501  33.766 27.130 5.763  0.011  2.134  H2  A1AYH 25 
A1AYH H3  H7  H  0 1 N N N N N N 7.315  31.700 26.517 3.417  -0.736 2.128  H3  A1AYH 26 
A1AYH H53 H8  H  0 1 N N N N N N 5.206  30.627 26.094 1.648  -1.822 -0.902 H53 A1AYH 27 
A1AYH H52 H9  H  0 1 N N N N N N 3.777  31.586 25.577 1.648  -1.834 0.878  H52 A1AYH 28 
A1AYH H63 H10 H  0 1 N N N N N N 7.035  32.034 22.944 -1.034 -1.146 0.882  H63 A1AYH 29 
A1AYH H62 H11 H  0 1 N N N N N N 7.341  31.151 24.478 -1.033 -1.134 -0.898 H62 A1AYH 30 
A1AYH H72 H12 H  0 1 N N N N N N 7.456  29.038 23.240 -1.845 1.197  0.897  H72 A1AYH 31 
A1AYH H73 H13 H  0 1 N N N N N N 7.145  29.919 21.705 -1.845 1.209  -0.883 H73 A1AYH 32 
A1AYH H1  H14 H  0 1 N N N N N N 9.378  30.342 21.633 -3.403 -0.978 -0.008 H1  A1AYH 33 
# 
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 
A1AYH CL1 C1  SING N N 1  
A1AYH C1  C2  DOUB Y N 2  
A1AYH C1  C14 SING Y N 3  
A1AYH C2  C3  SING Y N 4  
A1AYH C3  C4  DOUB Y N 5  
A1AYH C4  C5  SING N N 6  
A1AYH C4  C13 SING Y N 7  
A1AYH C5  S1  SING N N 8  
A1AYH S1  C6  SING N N 9  
A1AYH C6  C7  SING N N 10 
A1AYH C7  N1  SING N N 11 
A1AYH N1  C8  SING N N 12 
A1AYH C8  O1  DOUB N N 13 
A1AYH C8  C9  SING N N 14 
A1AYH C9  C10 DOUB Y N 15 
A1AYH C9  O2  SING Y N 16 
A1AYH C10 C11 SING Y N 17 
A1AYH C11 C12 DOUB Y N 18 
A1AYH C12 O2  SING Y N 19 
A1AYH C13 C14 DOUB Y N 20 
A1AYH C10 H10 SING N N 21 
A1AYH C13 H13 SING N N 22 
A1AYH C11 H11 SING N N 23 
A1AYH C12 H12 SING N N 24 
A1AYH C14 H14 SING N N 25 
A1AYH C2  H2  SING N N 26 
A1AYH C3  H3  SING N N 27 
A1AYH C5  H53 SING N N 28 
A1AYH C5  H52 SING N N 29 
A1AYH C6  H63 SING N N 30 
A1AYH C6  H62 SING N N 31 
A1AYH C7  H72 SING N N 32 
A1AYH C7  H73 SING N N 33 
A1AYH N1  H1  SING N N 34 
# 
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 
A1AYH SMILES           ACDLabs              12.01 "O=C(NCCSCc1ccc(Cl)cc1)c1ccco1"                                                                           
A1AYH InChI            InChI                1.06  "InChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)" 
A1AYH InChIKey         InChI                1.06  ZLSVDRZOHUGDIR-UHFFFAOYSA-N                                                                               
A1AYH SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CSCCNC(=O)c2occc2)cc1"                                                                           
A1AYH SMILES           CACTVS               3.385 "Clc1ccc(CSCCNC(=O)c2occc2)cc1"                                                                           
A1AYH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)NCCSCc2ccc(cc2)Cl"                                                                         
A1AYH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)NCCSCc2ccc(cc2)Cl"                                                                         
# 
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 
A1AYH "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide"  
A1AYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYH "Create component" 2024-07-11 RCSB 
A1AYH "Initial release"  2025-03-26 RCSB 
# 
