data_3KX
# 
_chem_comp.id                                    3KX 
_chem_comp.name                                  "6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-10 
_chem_comp.pdbx_modified_date                    2015-01-16 
_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                        283.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3KX 
_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        4R9R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
3KX O   O   O 0 1 N N N -51.462 2.533  9.637  -1.281 -1.870 -1.118 O   3KX 1  
3KX C   C   C 0 1 N N N -50.400 2.722  9.028  -0.814 -0.775 -0.848 C   3KX 2  
3KX C11 C11 C 0 1 N N N -50.229 2.442  7.654  -1.622 0.205  -0.234 C11 3KX 3  
3KX C12 C12 C 0 1 Y N N -51.389 1.859  6.949  -3.040 -0.080 0.087  C12 3KX 4  
3KX C17 C17 C 0 1 Y N N -52.527 2.620  6.721  -3.956 -0.314 -0.938 C17 3KX 5  
3KX C16 C16 C 0 1 Y N N -53.635 2.056  6.092  -5.275 -0.580 -0.633 C16 3KX 6  
3KX C15 C15 C 0 1 Y N N -53.626 0.712  5.725  -5.689 -0.614 0.687  C15 3KX 7  
3KX C14 C14 C 0 1 Y N N -52.502 -0.061 5.973  -4.785 -0.382 1.708  C14 3KX 8  
3KX C13 C13 C 0 1 Y N N -51.398 0.503  6.609  -3.462 -0.121 1.415  C13 3KX 9  
3KX C10 C10 C 0 1 N N N -48.972 2.676  7.034  -1.063 1.448  0.065  C10 3KX 10 
3KX O1  O1  O 0 1 N N N -48.758 2.409  5.709  -1.808 2.414  0.653  O1  3KX 11 
3KX C9  C9  C 0 1 N N N -47.878 3.198  7.787  0.286  1.680  -0.255 C9  3KX 12 
3KX C1  C1  C 0 1 N N N -48.059 3.473  9.107  1.018  0.707  -0.842 C1  3KX 13 
3KX N   N   N 0 1 N N N -49.292 3.246  9.690  0.474  -0.505 -1.129 N   3KX 14 
3KX C2  C2  C 0 1 N N N -47.020 4.036  10.021 2.463  0.969  -1.180 C2  3KX 15 
3KX C3  C3  C 0 1 N N N -46.920 3.185  11.291 3.353  0.455  -0.047 C3  3KX 16 
3KX C8  C8  C 0 1 N N N -46.354 1.795  11.001 3.229  -1.067 0.048  C8  3KX 17 
3KX C7  C7  C 0 1 N N N -44.919 1.601  11.491 4.119  -1.581 1.181  C7  3KX 18 
3KX C6  C6  C 0 1 N N N -44.827 1.737  12.999 5.575  -1.205 0.897  C6  3KX 19 
3KX C5  C5  C 0 1 N N N -45.659 2.927  13.499 5.699  0.317  0.802  C5  3KX 20 
3KX C4  C4  C 0 1 N N N -46.074 3.872  12.363 4.808  0.832  -0.331 C4  3KX 21 
3KX H1  H1  H 0 1 N N N -52.554 3.654  7.032  -3.634 -0.287 -1.969 H1  3KX 22 
3KX H2  H2  H 0 1 N N N -54.505 2.663  5.888  -5.986 -0.761 -1.426 H2  3KX 23 
3KX H3  H3  H 0 1 N N N -54.491 0.274  5.249  -6.724 -0.818 0.921  H3  3KX 24 
3KX H4  H4  H 0 1 N N N -52.482 -1.099 5.674  -5.114 -0.410 2.736  H4  3KX 25 
3KX H5  H5  H 0 1 N N N -50.542 -0.113 6.841  -2.757 0.059  2.213  H5  3KX 26 
3KX H6  H6  H 0 1 N N N -47.862 2.630  5.482  -1.326 3.236  0.817  H6  3KX 27 
3KX H7  H7  H 0 1 N N N -46.922 3.372  7.316  0.738  2.635  -0.032 H7  3KX 28 
3KX H8  H8  H 0 1 N N N -49.396 3.475  10.658 1.024  -1.186 -1.547 H8  3KX 29 
3KX H9  H9  H 0 1 N N N -46.047 4.040  9.508  2.718  0.454  -2.106 H9  3KX 30 
3KX H10 H10 H 0 1 N N N -47.294 5.066  10.294 2.618  2.041  -1.306 H10 3KX 31 
3KX H11 H11 H 0 1 N N N -47.936 3.059  11.693 3.038  0.905  0.895  H11 3KX 32 
3KX H12 H12 H 0 1 N N N -46.994 1.049  11.496 2.192  -1.335 0.250  H12 3KX 33 
3KX H13 H13 H 0 1 N N N -46.375 1.632  9.913  3.544  -1.516 -0.894 H13 3KX 34 
3KX H14 H14 H 0 1 N N N -44.574 0.598  11.200 3.805  -1.132 2.123  H14 3KX 35 
3KX H15 H15 H 0 1 N N N -44.275 2.360  11.023 4.031  -2.666 1.248  H15 3KX 36 
3KX H16 H16 H 0 1 N N N -45.202 0.815  13.466 6.209  -1.571 1.704  H16 3KX 37 
3KX H17 H17 H 0 1 N N N -43.775 1.890  13.282 5.889  -1.654 -0.045 H17 3KX 38 
3KX H18 H18 H 0 1 N N N -45.062 3.493  14.229 5.384  0.767  1.744  H18 3KX 39 
3KX H19 H19 H 0 1 N N N -46.567 2.543  13.988 6.735  0.586  0.600  H19 3KX 40 
3KX H20 H20 H 0 1 N N N -45.165 4.271  11.889 5.123  0.382  -1.273 H20 3KX 41 
3KX H21 H21 H 0 1 N N N -46.657 4.700  12.792 4.896  1.916  -0.399 H21 3KX 42 
# 
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 
3KX O1  C10 SING N N 1  
3KX C15 C14 DOUB Y N 2  
3KX C15 C16 SING Y N 3  
3KX C14 C13 SING Y N 4  
3KX C16 C17 DOUB Y N 5  
3KX C13 C12 DOUB Y N 6  
3KX C17 C12 SING Y N 7  
3KX C12 C11 SING N N 8  
3KX C10 C11 DOUB N N 9  
3KX C10 C9  SING N N 10 
3KX C11 C   SING N N 11 
3KX C9  C1  DOUB N N 12 
3KX C   O   DOUB N N 13 
3KX C   N   SING N N 14 
3KX C1  N   SING N N 15 
3KX C1  C2  SING N N 16 
3KX C2  C3  SING N N 17 
3KX C8  C3  SING N N 18 
3KX C8  C7  SING N N 19 
3KX C3  C4  SING N N 20 
3KX C7  C6  SING N N 21 
3KX C4  C5  SING N N 22 
3KX C6  C5  SING N N 23 
3KX C17 H1  SING N N 24 
3KX C16 H2  SING N N 25 
3KX C15 H3  SING N N 26 
3KX C14 H4  SING N N 27 
3KX C13 H5  SING N N 28 
3KX O1  H6  SING N N 29 
3KX C9  H7  SING N N 30 
3KX N   H8  SING N N 31 
3KX C2  H9  SING N N 32 
3KX C2  H10 SING N N 33 
3KX C3  H11 SING N N 34 
3KX C8  H12 SING N N 35 
3KX C8  H13 SING N N 36 
3KX C7  H14 SING N N 37 
3KX C7  H15 SING N N 38 
3KX C6  H16 SING N N 39 
3KX C6  H17 SING N N 40 
3KX C5  H18 SING N N 41 
3KX C5  H19 SING N N 42 
3KX C4  H20 SING N N 43 
3KX C4  H21 SING N N 44 
# 
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 
3KX SMILES           ACDLabs              12.01 "O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCCCC3"                                                                                               
3KX InChI            InChI                1.03  "InChI=1S/C18H21NO2/c20-16-12-15(11-13-7-3-1-4-8-13)19-18(21)17(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21)" 
3KX InChIKey         InChI                1.03  UVVRYOIOMHFQGU-UHFFFAOYSA-N                                                                                                          
3KX SMILES_CANONICAL CACTVS               3.385 "OC1=C(C(=O)NC(=C1)CC2CCCCC2)c3ccccc3"                                                                                               
3KX SMILES           CACTVS               3.385 "OC1=C(C(=O)NC(=C1)CC2CCCCC2)c3ccccc3"                                                                                               
3KX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=C(C=C(NC2=O)CC3CCCCC3)O"                                                                                               
3KX SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=C(C=C(NC2=O)CC3CCCCC3)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 
3KX "SYSTEMATIC NAME" ACDLabs              12.01 "6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one"  
3KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(cyclohexylmethyl)-4-oxidanyl-3-phenyl-1H-pyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3KX "Create component" 2014-09-10 PDBJ 
3KX "Initial release"  2015-01-21 RCSB 
# 
