data_W3X
# 
_chem_comp.id                                    W3X 
_chem_comp.name                                  "1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-22 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        244.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3X 
_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        8UAT 
_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_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 
W3X C18 C1  C 0 1 N N N N N N -20.200 29.755 -8.775  3.809  -1.198 -0.541 C18 W3X 1  
W3X C16 C2  C 0 1 N N N N N N -22.172 31.187 -7.694  1.725  -2.051 0.455  C16 W3X 2  
W3X C17 C3  C 0 1 N N N N N N -21.192 30.021 -7.635  2.909  -2.299 -0.060 C17 W3X 3  
W3X C15 C4  C 0 1 Y N N N N N -22.595 36.301 -7.860  -2.788 1.214  -0.246 C15 W3X 4  
W3X C14 C5  C 0 1 Y N N N N N -22.685 37.449 -7.089  -4.135 1.452  -0.058 C14 W3X 5  
W3X C04 C6  C 0 1 N N N N N N -20.187 30.828 -9.875  3.363  0.132  -0.003 C04 W3X 6  
W3X C05 C7  C 0 1 N N N N N N -21.452 31.666 -10.026 2.135  0.299  0.519  C05 W3X 7  
W3X C07 C8  C 0 1 N N N N N N -22.493 33.492 -8.680  -0.170 -0.499 0.782  C07 W3X 8  
W3X C09 C9  C 0 1 Y N N N N N -21.376 35.662 -8.007  -2.325 -0.083 -0.371 C09 W3X 9  
W3X N03 N1  N 0 1 N N N N N N -17.738 30.837 -10.730 5.487  1.079  -0.567 N03 W3X 10 
W3X N06 N2  N 0 1 N N N N N N -22.062 32.115 -8.797  1.260  -0.749 0.582  N06 W3X 11 
W3X O13 O1  O 0 1 N N N N N N -21.652 39.119 -5.691  -6.350 0.621  0.197  O13 W3X 12 
W3X C02 C10 C 0 1 N N N N N N -18.875 31.551 -10.178 4.253  1.231  -0.047 C02 W3X 13 
W3X C08 C11 C 0 1 N N N N N N -21.279 34.399 -8.855  -0.855 -0.341 -0.577 C08 W3X 14 
W3X C10 C12 C 0 1 Y N N N N N -20.246 36.167 -7.383  -3.209 -1.145 -0.308 C10 W3X 15 
W3X C11 C13 C 0 1 Y N N N N N -20.334 37.317 -6.617  -4.558 -0.911 -0.119 C11 W3X 16 
W3X C12 C14 C 0 1 Y N N N N N -21.555 37.957 -6.468  -5.024 0.389  0.012  C12 W3X 17 
W3X O01 O2  O 0 1 N N N N N N -18.795 32.714 -9.961  3.904  2.315  0.386  O01 W3X 18 
W3X H1  H1  H 0 1 N N N N N N -20.460 28.792 -9.238  4.828  -1.396 -0.206 H1  W3X 19 
W3X H2  H2  H 0 1 N N N N N N -19.190 29.694 -8.344  3.790  -1.168 -1.630 H2  W3X 20 
W3X H3  H3  H 0 1 N N N N N N -22.927 31.316 -6.933  1.106  -2.872 0.785  H3  W3X 21 
W3X H4  H4  H 0 1 N N N N N N -21.196 29.369 -6.774  3.243  -3.323 -0.141 H4  W3X 22 
W3X H5  H5  H 0 1 N N N N N N -23.475 35.905 -8.346  -2.096 2.041  -0.300 H5  W3X 23 
W3X H6  H6  H 0 1 N N N N N N -23.636 37.948 -6.972  -4.497 2.465  0.036  H6  W3X 24 
W3X H8  H8  H 0 1 N N N N N N -21.866 31.909 -10.993 1.837  1.268  0.892  H8  W3X 25 
W3X H10 H10 H 0 1 N N N N N N -22.939 33.658 -7.688  -0.614 -1.338 1.317  H10 W3X 26 
W3X H11 H11 H 0 1 N N N N N N -23.237 33.715 -9.459  -0.301 0.413  1.363  H11 W3X 27 
W3X H12 H12 H 0 1 N N N N N N -16.888 31.326 -10.927 6.097  1.833  -0.596 H12 W3X 28 
W3X H13 H13 H 0 1 N N N N N N -17.805 29.856 -10.913 5.765  0.216  -0.911 H13 W3X 29 
W3X H14 H14 H 0 1 N N N N N N -20.798 39.336 -5.337  -6.849 0.727  -0.625 H14 W3X 30 
W3X H15 H15 H 0 1 N N N N N N -20.376 33.843 -8.561  -0.410 0.498  -1.112 H15 W3X 31 
W3X H16 H16 H 0 1 N N N N N N -21.203 34.688 -9.914  -0.723 -1.253 -1.159 H16 W3X 32 
W3X H17 H17 H 0 1 N N N N N N -19.297 35.664 -7.494  -2.845 -2.157 -0.406 H17 W3X 33 
W3X H18 H18 H 0 1 N N N N N N -19.453 37.715 -6.136  -5.248 -1.740 -0.070 H18 W3X 34 
# 
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 
W3X N03 C02 SING N N 1  
W3X C02 O01 DOUB N N 2  
W3X C02 C04 SING N N 3  
W3X C05 C04 DOUB N N 4  
W3X C05 N06 SING N N 5  
W3X C04 C18 SING N N 6  
W3X C08 C07 SING N N 7  
W3X C08 C09 SING N N 8  
W3X N06 C07 SING N N 9  
W3X N06 C16 SING N N 10 
W3X C18 C17 SING N N 11 
W3X C09 C15 DOUB Y N 12 
W3X C09 C10 SING Y N 13 
W3X C15 C14 SING Y N 14 
W3X C16 C17 DOUB N N 15 
W3X C10 C11 DOUB Y N 16 
W3X C14 C12 DOUB Y N 17 
W3X C11 C12 SING Y N 18 
W3X C12 O13 SING N N 19 
W3X C18 H1  SING N N 20 
W3X C18 H2  SING N N 21 
W3X C16 H3  SING N N 22 
W3X C17 H4  SING N N 23 
W3X C15 H5  SING N N 24 
W3X C14 H6  SING N N 25 
W3X C05 H8  SING N N 26 
W3X C07 H10 SING N N 27 
W3X C07 H11 SING N N 28 
W3X N03 H12 SING N N 29 
W3X N03 H13 SING N N 30 
W3X O13 H14 SING N N 31 
W3X C08 H15 SING N N 32 
W3X C08 H16 SING N N 33 
W3X C10 H17 SING N N 34 
W3X C11 H18 SING N N 35 
# 
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 
W3X SMILES           ACDLabs              12.01 "NC(=O)C=1CC=CN(CCc2ccc(O)cc2)C=1"                                                                           
W3X InChI            InChI                1.06  "InChI=1S/C14H16N2O2/c15-14(18)12-2-1-8-16(10-12)9-7-11-3-5-13(17)6-4-11/h1,3-6,8,10,17H,2,7,9H2,(H2,15,18)" 
W3X InChIKey         InChI                1.06  ACNLRZRWSZGYOV-UHFFFAOYSA-N                                                                                  
W3X SMILES_CANONICAL CACTVS               3.385 "NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1"                                                                            
W3X SMILES           CACTVS               3.385 "NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1"                                                                            
W3X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCN2C=CCC(=C2)C(=O)N)O"                                                                            
W3X SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCN2C=CCC(=C2)C(=O)N)O"                                                                            
# 
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 
W3X "SYSTEMATIC NAME" ACDLabs              12.01 "1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide" 
W3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(4-hydroxyphenyl)ethyl]-4~{H}-pyridine-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 
W3X "Create component" 2023-09-22 RCSB 
W3X "Initial release"  2024-07-03 RCSB 
# 
