data_GJG
# 
_chem_comp.id                                    GJG 
_chem_comp.name                                  "6-(cyclohexylamino)pyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-23 
_chem_comp.pdbx_modified_date                    2018-10-12 
_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                        219.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJG 
_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        6DI0 
_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.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 
GJG N3  N1  N 0 1 Y N N 20.875 6.569  1.979  -1.160 -1.601 0.356  N3  GJG 1  
GJG C4  C1  C 0 1 Y N N 21.496 6.685  0.780  -0.180 -0.757 0.062  C4  GJG 2  
GJG C5  C2  C 0 1 Y N N 19.694 5.924  2.072  -2.424 -1.234 0.314  C5  GJG 3  
GJG C8  C3  C 0 1 Y N N 19.747 5.480  -0.294 -1.755 0.984  -0.361 C8  GJG 4  
GJG C10 C4  C 0 1 Y N N 20.951 6.143  -0.367 -0.455 0.560  -0.304 C10 GJG 5  
GJG C13 C5  C 0 1 N N N 23.962 9.245  1.453  3.445  -1.060 -0.669 C13 GJG 6  
GJG C15 C6  C 0 1 N N N 25.499 7.340  3.092  3.728  1.512  0.706  C15 GJG 7  
GJG O7  O1  O 0 1 N N N 17.588 3.923  -0.005 -4.482 1.617  -0.406 O7  GJG 8  
GJG C2  C7  C 0 1 N N N 17.830 4.644  0.958  -4.188 0.479  -0.092 C2  GJG 9  
GJG N9  N2  N 0 1 N N N 17.017 4.824  1.984  -5.157 -0.407 0.213  N9  GJG 10 
GJG C1  C8  C 0 1 Y N N 19.120 5.365  0.930  -2.772 0.069  -0.045 C1  GJG 11 
GJG N6  N3  N 0 1 N N N 22.683 7.320  0.631  1.134  -1.189 0.121  N6  GJG 12 
GJG C11 C9  C 0 1 N N N 23.434 7.838  1.748  2.224  -0.265 -0.202 C11 GJG 13 
GJG C14 C10 C 0 1 N N N 24.962 9.714  2.507  4.583  -0.095 -1.005 C14 GJG 14 
GJG C16 C11 C 0 1 N N N 26.077 8.699  2.731  4.949  0.717  0.239  C16 GJG 15 
GJG C12 C12 C 0 1 N N N 24.579 6.861  1.983  2.589  0.547  1.043  C12 GJG 16 
GJG H1  H1  H 0 1 N N N 19.195 5.841  3.026  -3.197 -1.947 0.560  H1  GJG 17 
GJG H2  H2  H 0 1 N N N 19.300 5.056  -1.181 -1.993 1.999  -0.641 H2  GJG 18 
GJG H3  H3  H 0 1 N N N 21.464 6.238  -1.312 0.350  1.239  -0.541 H3  GJG 19 
GJG H4  H4  H 0 1 N N N 24.458 9.240  0.471  3.764  -1.735 0.125  H4  GJG 20 
GJG H5  H5  H 0 1 N N N 23.114 9.945  1.432  3.184  -1.638 -1.555 H5  GJG 21 
GJG H6  H6  H 0 1 N N N 24.929 7.423  4.029  3.988  2.090  1.593  H6  GJG 22 
GJG H7  H7  H 0 1 N N N 26.318 6.618  3.224  3.409  2.187  -0.088 H7  GJG 23 
GJG H8  H8  H 0 1 N N N 16.134 4.355  2.011  -6.088 -0.137 0.182  H8  GJG 24 
GJG H9  H9  H 0 1 N N N 17.285 5.429  2.734  -4.923 -1.314 0.463  H9  GJG 25 
GJG H10 H10 H 0 1 N N N 23.287 6.672  0.167  1.332  -2.104 0.375  H10 GJG 26 
GJG H11 H11 H 0 1 N N N 22.802 7.874  2.647  1.905  0.411  -0.995 H11 GJG 27 
GJG H12 H12 H 0 1 N N N 25.408 10.663 2.175  5.453  -0.661 -1.338 H12 GJG 28 
GJG H13 H13 H 0 1 N N N 24.429 9.871  3.456  4.264  0.581  -1.799 H13 GJG 29 
GJG H14 H14 H 0 1 N N N 26.671 8.606  1.810  5.760  1.405  -0.001 H14 GJG 30 
GJG H15 H15 H 0 1 N N N 26.723 9.046  3.551  5.268  0.041  1.033  H15 GJG 31 
GJG H16 H16 H 0 1 N N N 24.162 5.882  2.262  2.908  -0.129 1.837  H16 GJG 32 
GJG H17 H17 H 0 1 N N N 25.160 6.761  1.054  1.719  1.113  1.376  H17 GJG 33 
# 
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 
GJG C10 C8  DOUB Y N 1  
GJG C10 C4  SING Y N 2  
GJG C8  C1  SING Y N 3  
GJG O7  C2  DOUB N N 4  
GJG N6  C4  SING N N 5  
GJG N6  C11 SING N N 6  
GJG C4  N3  DOUB Y N 7  
GJG C1  C2  SING N N 8  
GJG C1  C5  DOUB Y N 9  
GJG C2  N9  SING N N 10 
GJG C13 C11 SING N N 11 
GJG C13 C14 SING N N 12 
GJG C11 C12 SING N N 13 
GJG N3  C5  SING Y N 14 
GJG C12 C15 SING N N 15 
GJG C14 C16 SING N N 16 
GJG C16 C15 SING N N 17 
GJG C5  H1  SING N N 18 
GJG C8  H2  SING N N 19 
GJG C10 H3  SING N N 20 
GJG C13 H4  SING N N 21 
GJG C13 H5  SING N N 22 
GJG C15 H6  SING N N 23 
GJG C15 H7  SING N N 24 
GJG N9  H8  SING N N 25 
GJG N9  H9  SING N N 26 
GJG N6  H10 SING N N 27 
GJG C11 H11 SING N N 28 
GJG C14 H12 SING N N 29 
GJG C14 H13 SING N N 30 
GJG C16 H14 SING N N 31 
GJG C16 H15 SING N N 32 
GJG C12 H16 SING N N 33 
GJG C12 H17 SING N N 34 
# 
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 
GJG SMILES           ACDLabs              12.01 "n1cc(ccc1NC2CCCCC2)C(=O)N"                                                                          
GJG InChI            InChI                1.03  "InChI=1S/C12H17N3O/c13-12(16)9-6-7-11(14-8-9)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,13,16)(H,14,15)" 
GJG InChIKey         InChI                1.03  DGZXVZSOZVPFDW-UHFFFAOYSA-N                                                                          
GJG SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc(NC2CCCCC2)nc1"                                                                          
GJG SMILES           CACTVS               3.385 "NC(=O)c1ccc(NC2CCCCC2)nc1"                                                                          
GJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1C(=O)N)NC2CCCCC2"                                                                          
GJG SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1C(=O)N)NC2CCCCC2"                                                                          
# 
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 
GJG "SYSTEMATIC NAME" ACDLabs              12.01 "6-(cyclohexylamino)pyridine-3-carboxamide" 
GJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(cyclohexylamino)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 
GJG "Create component" 2018-05-23 RCSB 
GJG "Initial release"  2018-10-17 RCSB 
# 
