data_4GN
# 
_chem_comp.id                                    4GN 
_chem_comp.name                                  "6-[(cyclopentylmethyl)amino]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                     2015-03-17 
_chem_comp.pdbx_modified_date                    2016-03-11 
_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                     4GN 
_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        4YQA 
_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 
4GN C2  C1  C 0 1 Y N N -21.429 40.937 -8.273  2.195  1.145  -0.122 C2  4GN 1  
4GN C3  C2  C 0 1 Y N N -20.366 40.509 -9.043  0.852  0.921  0.018  C3  4GN 2  
4GN C11 C3  C 0 1 Y N N -19.970 42.457 -7.130  2.543  -1.219 0.208  C11 4GN 3  
4GN C1  C4  C 0 1 Y N N -21.235 41.932 -7.321  3.069  0.052  -0.029 C1  4GN 4  
4GN C4  C5  C 0 1 Y N N -19.088 41.123 -8.801  0.396  -0.376 0.247  C4  4GN 5  
4GN C   C6  C 0 1 N N N -22.403 42.392 -6.575  4.525  0.244  -0.179 C   4GN 6  
4GN C5  C7  C 0 1 N N N -17.900 39.931 -10.631 -1.908 0.508  0.300  C5  4GN 7  
4GN N2  N1  N 0 1 Y N N -18.897 42.087 -7.828  1.244  -1.392 0.331  N2  4GN 8  
4GN N   N2  N 0 1 N N N -22.276 43.559 -5.843  5.356  -0.813 -0.088 N   4GN 9  
4GN N1  N3  N 0 1 N N N -17.942 40.876 -9.514  -0.962 -0.607 0.390  N1  4GN 10 
4GN O   O1  O 0 1 N N N -23.470 41.781 -6.581  4.974  1.355  -0.385 O   4GN 11 
4GN C8  C8  C 0 1 N N N -16.842 41.982 -13.150 -5.599 0.673  -0.214 C8  4GN 12 
4GN C9  C9  C 0 1 N N N -16.855 40.558 -13.582 -5.316 -0.773 -0.671 C9  4GN 13 
4GN C7  C10 C 0 1 N N N -17.633 42.035 -11.855 -4.338 1.154  0.525  C7  4GN 14 
4GN C10 C11 C 0 1 N N N -18.174 40.014 -13.130 -3.771 -0.856 -0.734 C10 4GN 15 
4GN C6  C12 C 0 1 N N N -18.417 40.721 -11.811 -3.333 -0.015 0.491  C6  4GN 16 
4GN H1  H1  H 0 1 N N N -22.408 40.501 -8.409  2.572  2.141  -0.304 H1  4GN 17 
4GN H2  H2  H 0 1 N N N -20.489 39.745 -9.796  0.152  1.741  -0.047 H2  4GN 18 
4GN H3  H3  H 0 1 N N N -19.844 43.213 -6.369  3.206  -2.068 0.281  H3  4GN 19 
4GN H4  H4  H 0 1 N N N -18.545 39.063 -10.431 -1.683 1.239  1.076  H4  4GN 20 
4GN H5  H5  H 0 1 N N N -16.871 39.589 -10.813 -1.823 0.979  -0.680 H5  4GN 21 
4GN H6  H6  H 0 1 N N N -23.053 43.907 -5.318  4.998  -1.699 0.076  H6  4GN 22 
4GN H7  H7  H 0 1 N N N -21.408 44.055 -5.839  6.313  -0.687 -0.187 H7  4GN 23 
4GN H8  H8  H 0 1 N N N -17.267 40.553 -8.851  -1.287 -1.507 0.549  H8  4GN 24 
4GN H9  H9  H 0 1 N N N -15.809 42.320 -12.981 -5.790 1.307  -1.079 H9  4GN 25 
4GN H10 H10 H 0 1 N N N -17.316 42.617 -13.913 -6.456 0.691  0.459  H10 4GN 26 
4GN H11 H11 H 0 1 N N N -16.765 40.488 -14.676 -5.707 -1.486 0.054  H11 4GN 27 
4GN H12 H12 H 0 1 N N N -16.029 40.006 -13.110 -5.748 -0.953 -1.656 H12 4GN 28 
4GN H13 H13 H 0 1 N N N -16.955 42.109 -10.992 -3.917 2.023  0.018  H13 4GN 29 
4GN H14 H14 H 0 1 N N N -18.320 42.894 -11.857 -4.583 1.406  1.557  H14 4GN 30 
4GN H15 H15 H 0 1 N N N -18.966 40.252 -13.855 -3.435 -1.889 -0.634 H15 4GN 31 
4GN H16 H16 H 0 1 N N N -18.122 38.924 -12.988 -3.397 -0.416 -1.658 H16 4GN 32 
4GN H17 H17 H 0 1 N N N -19.490 40.930 -11.686 -3.404 -0.606 1.404  H17 4GN 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 
4GN C9  C8  SING N N 1  
4GN C9  C10 SING N N 2  
4GN C8  C7  SING N N 3  
4GN C10 C6  SING N N 4  
4GN C7  C6  SING N N 5  
4GN C6  C5  SING N N 6  
4GN C5  N1  SING N N 7  
4GN N1  C4  SING N N 8  
4GN C3  C4  DOUB Y N 9  
4GN C3  C2  SING Y N 10 
4GN C4  N2  SING Y N 11 
4GN C2  C1  DOUB Y N 12 
4GN N2  C11 DOUB Y N 13 
4GN C1  C11 SING Y N 14 
4GN C1  C   SING N N 15 
4GN O   C   DOUB N N 16 
4GN C   N   SING N N 17 
4GN C2  H1  SING N N 18 
4GN C3  H2  SING N N 19 
4GN C11 H3  SING N N 20 
4GN C5  H4  SING N N 21 
4GN C5  H5  SING N N 22 
4GN N   H6  SING N N 23 
4GN N   H7  SING N N 24 
4GN N1  H8  SING N N 25 
4GN C8  H9  SING N N 26 
4GN C8  H10 SING N N 27 
4GN C9  H11 SING N N 28 
4GN C9  H12 SING N N 29 
4GN C7  H13 SING N N 30 
4GN C7  H14 SING N N 31 
4GN C10 H15 SING N N 32 
4GN C10 H16 SING N N 33 
4GN C6  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 
4GN SMILES           ACDLabs              12.01 "c1c(cnc(c1)NCC2CCCC2)C(N)=O"                                                                           
4GN InChI            InChI                1.03  "InChI=1S/C12H17N3O/c13-12(16)10-5-6-11(15-8-10)14-7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H2,13,16)(H,14,15)" 
4GN InChIKey         InChI                1.03  KSUTVZCNRWWYFG-UHFFFAOYSA-N                                                                             
4GN SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc(NCC2CCCC2)nc1"                                                                             
4GN SMILES           CACTVS               3.385 "NC(=O)c1ccc(NCC2CCCC2)nc1"                                                                             
4GN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NCC2CCCC2"                                                                             
4GN SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NCC2CCCC2"                                                                             
# 
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 
4GN "SYSTEMATIC NAME" ACDLabs              12.01 "6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide" 
4GN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclopentylmethylamino)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 
4GN "Create component" 2015-03-17 RCSB 
4GN "Initial release"  2016-03-16 RCSB 
# 
