data_LJO
# 
_chem_comp.id                                    LJO 
_chem_comp.name                                  "(3R)-3-cyano-N-(4-methylpyridin-3-yl)oxolane-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        231.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LJO 
_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        7GCI 
_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 
LJO N1  N1  N 0 1 N N N N N N 8.049  0.142  21.490 -0.434 0.450  -0.225 N1  LJO 1  
LJO C4  C1  C 0 1 Y N N N N N 7.740  0.129  19.034 -2.039 -1.338 0.062  C4  LJO 2  
LJO C5  C2  C 0 1 Y N N N N N 7.252  0.312  20.333 -1.758 0.006  -0.142 C5  LJO 3  
LJO C6  C3  C 0 1 N N N N N N 9.383  0.122  21.591 0.552  -0.257 0.363  C6  LJO 4  
LJO C7  C4  C 0 1 N N R N N N 9.999  -0.709 22.734 1.990  0.149  0.167  C7  LJO 5  
LJO C8  C5  C 0 1 N N N N N N 9.050  -1.137 23.885 2.934  -0.834 0.895  C8  LJO 6  
LJO C10 C6  C 0 1 N N N N N N 10.611 -2.030 22.254 2.389  0.027  -1.320 C10 LJO 7  
LJO N2  N2  N 0 1 N N N N N N 11.900 0.810  23.673 2.374  2.584  1.019  N2  LJO 8  
LJO C11 C7  C 0 1 N N N N N N 11.081 0.119  23.294 2.207  1.523  0.648  C11 LJO 9  
LJO O1  O1  O 0 1 N N N N N N 10.585 -2.871 23.402 3.752  -0.452 -1.298 O1  LJO 10 
LJO C9  C8  C 0 1 N N N N N N 9.329  -2.622 24.035 3.793  -1.438 -0.238 C9  LJO 11 
LJO O   O2  O 0 1 N N N N N N 10.102 0.862  20.945 0.281  -1.219 1.049  O   LJO 12 
LJO C1  C9  C 0 1 Y N N N N N 5.899  0.632  20.496 -2.814 0.907  -0.263 C1  LJO 13 
LJO C   C10 C 0 1 N N N N N N 5.296  0.865  21.858 -2.556 2.375  -0.486 C   LJO 14 
LJO N   N3  N 0 1 Y N N N N N 7.005  0.312  17.932 -3.286 -1.760 0.136  N   LJO 15 
LJO C3  C11 C 0 1 Y N N N N N 5.733  0.683  18.103 -4.307 -0.935 0.021  C3  LJO 16 
LJO C2  C12 C 0 1 Y N N N N N 5.145  0.839  19.344 -4.108 0.420  -0.173 C2  LJO 17 
LJO H1  H1  H 0 1 N N N N N N 7.548  0.021  22.347 -0.224 1.264  -0.709 H1  LJO 18 
LJO H2  H2  H 0 1 N N N N N N 8.769  -0.177 18.915 -1.229 -2.045 0.157  H2  LJO 19 
LJO H3  H3  H 0 1 N N N N N N 9.287  -0.596 24.813 3.562  -0.302 1.609  H3  LJO 20 
LJO H4  H4  H 0 1 N N N N N N 7.999  -0.959 23.615 2.360  -1.614 1.396  H4  LJO 21 
LJO H5  H5  H 0 1 N N N N N N 10.011 -2.464 21.440 1.744  -0.689 -1.828 H5  LJO 22 
LJO H6  H6  H 0 1 N N N N N N 11.644 -1.877 21.907 2.337  1.000  -1.808 H6  LJO 23 
LJO H7  H7  H 0 1 N N N N N N 8.536  -3.208 23.547 4.818  -1.588 0.102  H7  LJO 24 
LJO H8  H8  H 0 1 N N N N N N 9.381  -2.892 25.100 3.363  -2.380 -0.579 H8  LJO 25 
LJO H9  H9  H 0 1 N N N N N N 4.875  -0.077 22.239 -2.507 2.576  -1.556 H9  LJO 26 
LJO H10 H10 H 0 1 N N N N N N 6.075  1.224  22.547 -3.363 2.957  -0.043 H10 LJO 27 
LJO H11 H11 H 0 1 N N N N N N 4.498  1.619  21.782 -1.610 2.652  -0.020 H11 LJO 28 
LJO H12 H12 H 0 1 N N N N N N 5.133  0.871  17.225 -5.314 -1.320 0.088  H12 LJO 29 
LJO H13 H13 H 0 1 N N N N N N 4.105  1.120  19.420 -4.951 1.088  -0.266 H13 LJO 30 
# 
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 
LJO N   C3  DOUB Y N 1  
LJO N   C4  SING Y N 2  
LJO C3  C2  SING Y N 3  
LJO C4  C5  DOUB Y N 4  
LJO C2  C1  DOUB Y N 5  
LJO C5  C1  SING Y N 6  
LJO C5  N1  SING N N 7  
LJO C1  C   SING N N 8  
LJO O   C6  DOUB N N 9  
LJO N1  C6  SING N N 10 
LJO C6  C7  SING N N 11 
LJO C10 C7  SING N N 12 
LJO C10 O1  SING N N 13 
LJO C7  C11 SING N N 14 
LJO C7  C8  SING N N 15 
LJO C11 N2  TRIP N N 16 
LJO O1  C9  SING N N 17 
LJO C8  C9  SING N N 18 
LJO N1  H1  SING N N 19 
LJO C4  H2  SING N N 20 
LJO C8  H3  SING N N 21 
LJO C8  H4  SING N N 22 
LJO C10 H5  SING N N 23 
LJO C10 H6  SING N N 24 
LJO C9  H7  SING N N 25 
LJO C9  H8  SING N N 26 
LJO C   H9  SING N N 27 
LJO C   H10 SING N N 28 
LJO C   H11 SING N N 29 
LJO C3  H12 SING N N 30 
LJO C2  H13 SING N N 31 
# 
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 
LJO SMILES           ACDLabs              12.01 "N#CC1(CCOC1)C(=O)Nc1cnccc1C"                                                                                  
LJO InChI            InChI                1.06  "InChI=1S/C12H13N3O2/c1-9-2-4-14-6-10(9)15-11(16)12(7-13)3-5-17-8-12/h2,4,6H,3,5,8H2,1H3,(H,15,16)/t12-/m1/s1" 
LJO InChIKey         InChI                1.06  UDNOYHYGEXMWIJ-GFCCVEGCSA-N                                                                                    
LJO SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)[C@]2(CCOC2)C#N"                                                                               
LJO SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)[C]2(CCOC2)C#N"                                                                                
LJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)[C@]2(CCOC2)C#N"                                                                               
LJO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)C2(CCOC2)C#N"                                                                                  
# 
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 
LJO "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-cyano-N-(4-methylpyridin-3-yl)oxolane-3-carboxamide"       
LJO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-cyano-~{N}-(4-methylpyridin-3-yl)oxolane-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 
LJO "Create component" 2023-08-15 RCSB 
LJO "Initial release"  2023-11-08 RCSB 
# 
