data_Y0O
# 
_chem_comp.id                                    Y0O 
_chem_comp.name                                  "5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        243.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y0O 
_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        7GRR 
_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 
Y0O C10 C1  C 0 1 N N N N N N -26.771 -2.749 -30.841 1.102  -0.286 1.144  C10 Y0O 1  
Y0O C13 C2  C 0 1 N N N N N N -24.236 -1.481 -31.357 3.211  0.862  -0.574 C13 Y0O 2  
Y0O C15 C3  C 0 1 N N N N N N -22.276 -2.951 -31.999 5.630  0.811  -1.199 C15 Y0O 3  
Y0O C17 C4  C 0 1 N N N N N N -24.639 -3.572 -32.706 4.889  -0.102 1.006  C17 Y0O 4  
Y0O C02 C5  C 0 1 N N N N N N -25.753 -4.423 -25.041 -4.642 1.043  -0.010 C02 Y0O 5  
Y0O C04 C6  C 0 1 Y N N N N N -26.671 -4.506 -26.254 -3.579 0.021  -0.088 C04 Y0O 6  
Y0O C05 C7  C 0 1 Y N N N N N -27.836 -5.246 -26.184 -3.841 -1.235 -0.640 C05 Y0O 7  
Y0O C07 C8  C 0 1 Y N N N N N -28.400 -4.744 -28.332 -1.675 -1.932 -0.275 C07 Y0O 8  
Y0O C08 C9  C 0 1 Y N N N N N -27.262 -3.981 -28.487 -1.322 -0.702 0.282  C08 Y0O 9  
Y0O C09 C10 C 0 1 N N N N N N -26.986 -3.288 -29.812 0.009  -0.473 0.756  C09 Y0O 10 
Y0O C11 C11 C 0 1 N N N N N N -26.494 -2.056 -32.164 2.471  -0.051 1.631  C11 Y0O 11 
Y0O C12 C12 C 0 1 N N N N N N -25.012 -2.112 -32.502 3.459  -0.223 0.476  C12 Y0O 12 
Y0O C14 C13 C 0 1 N N N N N N -22.726 -1.569 -31.540 4.200  0.690  -1.729 C14 Y0O 13 
Y0O C16 C14 C 0 1 N N N N N N -23.401 -3.980 -31.918 5.878  -0.275 -0.149 C16 Y0O 14 
Y0O C18 C15 C 0 1 Y N N N N N -26.376 -3.852 -27.437 -2.292 0.299  0.385  C18 Y0O 15 
Y0O N06 N1  N 0 1 Y N N N N N -28.661 -5.357 -27.200 -2.898 -2.151 -0.713 N06 Y0O 16 
Y0O O01 O1  O 0 1 N N N N N N -25.927 -5.232 -24.094 -5.877 0.767  -0.474 O01 Y0O 17 
Y0O O03 O2  O 0 1 N N N N N N -24.834 -3.561 -24.975 -4.404 2.133  0.471  O03 Y0O 18 
Y0O H1  H1  H 0 1 N N N N N N -24.519 -0.420 -31.285 2.192  0.776  -0.952 H1  Y0O 19 
Y0O H2  H2  H 0 1 N N N N N N -24.506 -1.997 -30.424 3.349  1.844  -0.121 H2  Y0O 20 
Y0O H3  H3  H 0 1 N N N N N N -21.445 -3.284 -31.360 6.334  0.688  -2.022 H3  Y0O 21 
Y0O H4  H4  H 0 1 N N N N N N -21.932 -2.883 -33.042 5.767  1.793  -0.746 H4  Y0O 22 
Y0O H5  H5  H 0 1 N N N N N N -25.483 -4.199 -32.384 5.027  0.879  1.459  H5  Y0O 23 
Y0O H6  H6  H 0 1 N N N N N N -24.446 -3.739 -33.776 5.066  -0.876 1.754  H6  Y0O 24 
Y0O H7  H7  H 0 1 N N N N N N -28.077 -5.751 -25.260 -4.831 -1.457 -1.011 H7  Y0O 25 
Y0O H8  H8  H 0 1 N N N N N N -29.090 -4.839 -29.157 -0.933 -2.713 -0.355 H8  Y0O 26 
Y0O H9  H9  H 0 1 N N N N N N -26.808 -1.004 -32.093 2.547  0.962  2.026  H9  Y0O 27 
Y0O H10 H10 H 0 1 N N N N N N -27.065 -2.557 -32.960 2.704  -0.768 2.418  H10 Y0O 28 
Y0O H11 H11 H 0 1 N N N N N N -24.824 -1.550 -33.429 3.321  -1.205 0.023  H11 Y0O 29 
Y0O H12 H12 H 0 1 N N N N N N -22.240 -1.340 -30.580 4.062  -0.292 -2.182 H12 Y0O 30 
Y0O H13 H13 H 0 1 N N N N N N -22.418 -0.829 -32.293 4.023  1.463  -2.477 H13 Y0O 31 
Y0O H14 H14 H 0 1 N N N N N N -23.684 -4.108 -30.863 5.740  -1.256 -0.602 H14 Y0O 32 
Y0O H15 H15 H 0 1 N N N N N N -23.031 -4.936 -32.317 6.897  -0.189 0.229  H15 Y0O 33 
Y0O H16 H16 H 0 1 N N N N N N -25.479 -3.258 -27.536 -2.055 1.259  0.817  H16 Y0O 34 
Y0O H17 H17 H 0 1 N N N N N N -25.289 -5.063 -23.411 -6.540 1.468  -0.402 H17 Y0O 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 
Y0O C17 C12 SING N N 1  
Y0O C17 C16 SING N N 2  
Y0O C12 C11 SING N N 3  
Y0O C12 C13 SING N N 4  
Y0O C11 C10 SING N N 5  
Y0O C15 C16 SING N N 6  
Y0O C15 C14 SING N N 7  
Y0O C14 C13 SING N N 8  
Y0O C10 C09 TRIP N N 9  
Y0O C09 C08 SING N N 10 
Y0O C08 C07 DOUB Y N 11 
Y0O C08 C18 SING Y N 12 
Y0O C07 N06 SING Y N 13 
Y0O C18 C04 DOUB Y N 14 
Y0O N06 C05 DOUB Y N 15 
Y0O C04 C05 SING Y N 16 
Y0O C04 C02 SING N N 17 
Y0O C02 O03 DOUB N N 18 
Y0O C02 O01 SING N N 19 
Y0O C13 H1  SING N N 20 
Y0O C13 H2  SING N N 21 
Y0O C15 H3  SING N N 22 
Y0O C15 H4  SING N N 23 
Y0O C17 H5  SING N N 24 
Y0O C17 H6  SING N N 25 
Y0O C05 H7  SING N N 26 
Y0O C07 H8  SING N N 27 
Y0O C11 H9  SING N N 28 
Y0O C11 H10 SING N N 29 
Y0O C12 H11 SING N N 30 
Y0O C14 H12 SING N N 31 
Y0O C14 H13 SING N N 32 
Y0O C16 H14 SING N N 33 
Y0O C16 H15 SING N N 34 
Y0O C18 H16 SING N N 35 
Y0O O01 H17 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 
Y0O SMILES           ACDLabs              12.01 "OC(=O)c1cc(C#CCC2CCCCC2)cnc1"                                                                      
Y0O InChI            InChI                1.06  "InChI=1S/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)" 
Y0O InChIKey         InChI                1.06  OIXZVVLCCMRMDO-UHFFFAOYSA-N                                                                         
Y0O SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cncc(c1)C#CCC2CCCCC2"                                                                      
Y0O SMILES           CACTVS               3.385 "OC(=O)c1cncc(c1)C#CCC2CCCCC2"                                                                      
Y0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cncc1C(=O)O)C#CCC2CCCCC2"                                                                      
Y0O SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cncc1C(=O)O)C#CCC2CCCCC2"                                                                      
# 
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 
Y0O "SYSTEMATIC NAME" ACDLabs              12.01 "5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid" 
Y0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(3-cyclohexylprop-1-ynyl)pyridine-3-carboxylic acid"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y0O "Create component" 2023-11-14 RCSB 
Y0O "Initial release"  2024-02-14 RCSB 
# 
