data_JUF
# 
_chem_comp.id                                    JUF 
_chem_comp.name                                  "2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-09 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        276.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JUF 
_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        7ZST 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JUF C4  C1  C 0 1 N N N 46.797 38.398 13.808 -1.944 -1.268 0.149  C4  JUF 1  
JUF C14 C2  C 0 1 Y N N 46.036 40.509 12.607 0.239  -2.457 -0.112 C14 JUF 2  
JUF C5  C3  C 0 1 Y N N 46.444 39.182 12.612 -0.482 -1.297 0.050  C5  JUF 3  
JUF C6  C4  C 0 1 Y N N 46.579 38.918 11.254 0.311  -0.147 0.111  C6  JUF 4  
JUF C11 C5  C 0 1 Y N N 51.029 39.017 8.564  4.662  2.576  0.096  C11 JUF 5  
JUF C7  C6  C 0 1 Y N N 47.448 39.855 10.775 1.624  -0.391 0.001  C7  JUF 6  
JUF C8  C7  C 0 1 Y N N 48.687 39.594 10.004 2.681  0.642  0.034  C8  JUF 7  
JUF C9  C8  C 0 1 Y N N 48.890 40.114 8.723  2.342  1.988  0.178  C9  JUF 8  
JUF C10 C9  C 0 1 Y N N 50.056 39.839 8.022  3.335  2.946  0.214  C10 JUF 9  
JUF C12 C10 C 0 1 Y N N 50.838 38.471 9.814  5.005  1.244  -0.059 C12 JUF 10 
JUF C13 C11 C 0 1 Y N N 49.675 38.744 10.520 4.023  0.276  -0.091 C13 JUF 11 
JUF N1  N1  N 0 1 N N N 46.976 37.070 13.723 -2.586 -0.093 0.301  N1  JUF 12 
JUF N2  N2  N 0 1 N N N 45.123 41.114 13.380 -0.311 -3.719 -0.201 N2  JUF 13 
JUF C3  C12 C 0 1 N N N 47.860 36.436 12.749 -4.048 -0.064 0.394  C3  JUF 14 
JUF C1  C13 C 0 1 N N N 48.242 32.988 13.824 -4.601 3.497  -0.562 C1  JUF 15 
JUF O1  O1  O 0 1 N N N 48.046 34.383 13.904 -4.201 2.126  -0.615 O1  JUF 16 
JUF C2  C14 C 0 1 N N N 47.636 34.945 12.681 -4.520 1.381  0.562  C2  JUF 17 
JUF O2  O2  O 0 1 N N N 46.910 38.981 14.905 -2.578 -2.305 0.088  O2  JUF 18 
JUF S1  S1  S 0 1 Y N N 46.927 41.402 11.404 1.908  -2.113 -0.196 S1  JUF 19 
JUF H9  H3  H 0 1 N N N 46.095 38.132 10.693 -0.096 0.846  0.236  H9  JUF 20 
JUF H12 H5  H 0 1 N N N 51.932 38.805 8.010  5.435  3.330  0.120  H12 JUF 21 
JUF H10 H7  H 0 1 N N N 48.131 40.737 8.273  1.307  2.278  0.275  H10 JUF 22 
JUF H11 H8  H 0 1 N N N 50.206 40.271 7.043  3.074  3.987  0.335  H11 JUF 23 
JUF H13 H9  H 0 1 N N N 51.593 37.830 10.245 6.043  0.962  -0.156 H13 JUF 24 
JUF H14 H10 H 0 1 N N N 49.528 38.291 11.489 4.292  -0.764 -0.204 H14 JUF 25 
JUF H8  H11 H 0 1 N N N 46.477 36.484 14.361 -2.081 0.733  0.349  H8  JUF 26 
JUF H16 H12 H 0 1 N N N 45.072 42.083 13.140 -1.273 -3.835 -0.149 H16 JUF 27 
JUF H15 H13 H 0 1 N N N 44.230 40.688 13.236 0.265  -4.492 -0.315 H15 JUF 28 
JUF H6  H15 H 0 1 N N N 48.904 36.627 13.038 -4.478 -0.484 -0.516 H6  JUF 29 
JUF H7  H16 H 0 1 N N N 47.668 36.871 11.757 -4.369 -0.654 1.253  H7  JUF 30 
JUF H1  H17 H 0 1 N N N 48.560 32.605 14.805 -4.324 3.993  -1.492 H1  JUF 31 
JUF H2  H18 H 0 1 N N N 47.300 32.502 13.529 -5.681 3.555  -0.428 H2  JUF 32 
JUF H3  H19 H 0 1 N N N 49.018 32.769 13.076 -4.104 3.989  0.274  H3  JUF 33 
JUF H5  H20 H 0 1 N N N 46.569 34.736 12.514 -5.598 1.396  0.719  H5  JUF 34 
JUF H4  H21 H 0 1 N N N 48.227 34.517 11.858 -4.021 1.829  1.421  H4  JUF 35 
# 
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 
JUF C10 C11 DOUB Y N 1  
JUF C10 C9  SING Y N 2  
JUF C11 C12 SING Y N 3  
JUF C9  C8  DOUB Y N 4  
JUF C12 C13 DOUB Y N 5  
JUF C8  C13 SING Y N 6  
JUF C8  C7  SING N N 7  
JUF C7  C6  DOUB Y N 8  
JUF C7  S1  SING Y N 9  
JUF C6  C5  SING Y N 10 
JUF S1  C14 SING Y N 11 
JUF C14 C5  DOUB Y N 12 
JUF C14 N2  SING N N 13 
JUF C5  C4  SING N N 14 
JUF C2  C3  SING N N 15 
JUF C2  O1  SING N N 16 
JUF C3  N1  SING N N 17 
JUF N1  C4  SING N N 18 
JUF C4  O2  DOUB N N 19 
JUF C1  O1  SING N N 20 
JUF C6  H9  SING N N 21 
JUF C11 H12 SING N N 22 
JUF C9  H10 SING N N 23 
JUF C10 H11 SING N N 24 
JUF C12 H13 SING N N 25 
JUF C13 H14 SING N N 26 
JUF N1  H8  SING N N 27 
JUF N2  H16 SING N N 28 
JUF N2  H15 SING N N 29 
JUF C3  H6  SING N N 30 
JUF C3  H7  SING N N 31 
JUF C1  H1  SING N N 32 
JUF C1  H2  SING N N 33 
JUF C1  H3  SING N N 34 
JUF C2  H5  SING N N 35 
JUF C2  H4  SING N N 36 
# 
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 
JUF InChI            InChI                1.06  "InChI=1S/C14H16N2O2S/c1-18-8-7-16-14(17)11-9-12(19-13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8,15H2,1H3,(H,16,17)" 
JUF InChIKey         InChI                1.06  QOTMPSXFERGPKP-UHFFFAOYSA-N                                                                                  
JUF SMILES_CANONICAL CACTVS               3.385 "COCCNC(=O)c1cc(sc1N)c2ccccc2"                                                                               
JUF SMILES           CACTVS               3.385 "COCCNC(=O)c1cc(sc1N)c2ccccc2"                                                                               
JUF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCNC(=O)c1cc(sc1N)c2ccccc2"                                                                               
JUF SMILES           "OpenEye OEToolkits" 2.0.7 "COCCNC(=O)c1cc(sc1N)c2ccccc2"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           JUF 
_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        "2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-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 
JUF "Create component"   2022-05-09 PDBE 
JUF "Other modification" 2022-05-10 PDBE 
JUF "Initial release"    2022-08-24 RCSB 
JUF "Modify descriptor"  2022-08-22 RCSB 
# 
