data_5H7
# 
_chem_comp.id                                    5H7 
_chem_comp.name                                  "N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-24 
_chem_comp.pdbx_modified_date                    2015-11-06 
_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                        440.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5H7 
_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        5DWR 
_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 
5H7 C1  C1  C 0 1 N N S -40.966 -1.874 4.542  2.986  2.436  -1.827 C1  5H7 1  
5H7 C2  C2  C 0 1 N N N -40.862 -3.017 5.546  3.514  3.411  -0.773 C2  5H7 2  
5H7 C3  C3  C 0 1 N N S -40.741 -4.401 4.880  2.990  3.005  0.606  C3  5H7 3  
5H7 C11 C4  C 0 1 Y N N -39.009 -2.877 0.469  2.493  -1.803 0.449  C11 5H7 4  
5H7 C12 C5  C 0 1 N N N -40.994 -2.511 -1.002 0.277  -2.509 -0.050 C12 5H7 5  
5H7 C13 C6  C 0 1 Y N N -42.457 -2.200 -0.876 -1.164 -2.211 -0.209 C13 5H7 6  
5H7 C14 C7  C 0 1 Y N N -43.269 -2.215 -2.005 -2.028 -3.207 -0.663 C14 5H7 7  
5H7 C15 C8  C 0 1 Y N N -44.638 -2.105 -1.827 -3.376 -2.921 -0.809 C15 5H7 8  
5H7 C16 C9  C 0 1 Y N N -45.136 -1.963 -0.554 -3.821 -1.645 -0.496 C16 5H7 9  
5H7 C17 C10 C 0 1 Y N N -44.261 -1.920 0.532  -2.900 -0.692 -0.045 C17 5H7 10 
5H7 C18 C11 C 0 1 Y N N -44.735 -1.771 1.940  -3.364 0.675  0.292  C18 5H7 11 
5H7 C19 C12 C 0 1 Y N N -45.650 -0.796 2.321  -3.004 1.258  1.508  C19 5H7 12 
5H7 C20 C13 C 0 1 Y N N -46.153 -0.672 3.592  -3.440 2.533  1.816  C20 5H7 13 
5H7 C21 C14 C 0 1 Y N N -45.727 -1.568 4.560  -4.232 3.231  0.922  C21 5H7 14 
5H7 C22 C15 C 0 1 Y N N -44.800 -2.550 4.251  -4.592 2.660  -0.285 C22 5H7 15 
5H7 C23 C16 C 0 1 Y N N -44.330 -2.620 2.960  -4.159 1.387  -0.608 C23 5H7 16 
5H7 F2  F1  F 0 1 N N N -43.397 -3.557 2.663  -4.508 0.833  -1.789 F2  5H7 17 
5H7 F1  F2  F 0 1 N N N -46.054 0.083  1.378  -2.232 0.576  2.382  F1  5H7 18 
5H7 F   F3  F 0 1 N N N -46.473 -1.884 -0.375 -5.127 -1.326 -0.625 F   5H7 19 
5H7 N3  N1  N 0 1 Y N N -42.935 -2.031 0.367  -1.621 -1.001 0.087  N3  5H7 20 
5H7 O   O1  O 0 1 N N N -40.501 -2.853 -2.076 0.702  -3.615 -0.320 O   5H7 21 
5H7 N2  N2  N 0 1 N N N -40.314 -2.431 0.165  1.118  -1.553 0.393  N2  5H7 22 
5H7 C10 C17 C 0 1 Y N N -37.985 -2.864 -0.485 2.967  -3.076 0.741  C10 5H7 23 
5H7 N1  N3  N 0 1 Y N N -36.729 -3.243 -0.250 4.261  -3.316 0.790  N1  5H7 24 
5H7 C9  C18 C 0 1 Y N N -36.453 -3.666 0.982  5.153  -2.369 0.567  C9  5H7 25 
5H7 C8  C19 C 0 1 Y N N -37.380 -3.714 2.002  4.759  -1.078 0.270  C8  5H7 26 
5H7 C7  C20 C 0 1 Y N N -38.690 -3.313 1.763  3.407  -0.780 0.208  C7  5H7 27 
5H7 C5  C21 C 0 1 N N R -39.719 -3.286 2.885  2.938  0.614  -0.117 C5  5H7 28 
5H7 C4  C22 C 0 1 N N N -39.527 -4.367 3.949  3.466  1.589  0.937  C4  5H7 29 
5H7 N   N4  N 0 1 N N N -40.584 -5.454 5.886  3.497  3.942  1.618  N   5H7 30 
5H7 C6  C23 C 0 1 N N N -39.790 -1.921 3.572  3.462  1.020  -1.496 C6  5H7 31 
5H7 C   C24 C 0 1 N N N -41.044 -0.524 5.244  3.510  2.841  -3.206 C   5H7 32 
5H7 H   H1  H 0 1 N N N -41.891 -2.012 3.963  1.896  2.461  -1.831 H   5H7 33 
5H7 H6  H2  H 0 1 N N N -39.973 -2.852 6.173  4.604  3.386  -0.769 H6  5H7 34 
5H7 H7  H3  H 0 1 N N N -41.763 -3.011 6.178  3.175  4.419  -1.008 H7  5H7 35 
5H7 H1  H4  H 0 1 N N N -41.645 -4.588 4.282  1.900  3.030  0.602  H1  5H7 36 
5H7 H18 H5  H 0 1 N N N -42.844 -2.310 -2.993 -1.650 -4.191 -0.898 H18 5H7 37 
5H7 H19 H6  H 0 1 N N N -45.305 -2.130 -2.676 -4.065 -3.675 -1.159 H19 5H7 38 
5H7 H20 H7  H 0 1 N N N -46.864 0.105  3.832  -3.163 2.985  2.757  H20 5H7 39 
5H7 H21 H8  H 0 1 N N N -46.121 -1.500 5.563  -4.569 4.227  1.167  H21 5H7 40 
5H7 H22 H9  H 0 1 N N N -44.455 -3.243 5.004  -5.211 3.211  -0.978 H22 5H7 41 
5H7 H17 H10 H 0 1 N N N -40.805 -1.994 0.919  0.769  -0.692 0.673  H17 5H7 42 
5H7 H16 H11 H 0 1 N N N -38.229 -2.523 -1.480 2.267  -3.876 0.930  H16 5H7 43 
5H7 H15 H12 H 0 1 N N N -35.445 -3.990 1.195  6.205  -2.607 0.616  H15 5H7 44 
5H7 H14 H13 H 0 1 N N N -37.090 -4.062 2.982  5.496  -0.310 0.090  H14 5H7 45 
5H7 H2  H14 H 0 1 N N N -40.702 -3.463 2.423  1.848  0.639  -0.121 H2  5H7 46 
5H7 H11 H15 H 0 1 N N N -39.415 -5.346 3.459  4.556  1.564  0.941  H11 5H7 47 
5H7 H10 H16 H 0 1 N N N -38.623 -4.145 4.536  3.093  1.301  1.919  H10 5H7 48 
5H7 H8  H17 H 0 1 N N N -41.384 -5.464 6.486  3.196  4.884  1.421  H8  5H7 49 
5H7 H9  H18 H 0 1 N N N -40.498 -6.340 5.430  3.218  3.658  2.545  H9  5H7 50 
5H7 H12 H20 H 0 1 N N N -38.856 -1.745 4.126  3.086  0.325  -2.247 H12 5H7 51 
5H7 H13 H21 H 0 1 N N N -39.917 -1.138 2.810  4.552  0.995  -1.492 H13 5H7 52 
5H7 H5  H22 H 0 1 N N N -41.899 -0.519 5.936  4.600  2.816  -3.202 H5  5H7 53 
5H7 H4  H23 H 0 1 N N N -40.116 -0.350 5.808  3.134  2.147  -3.956 H4  5H7 54 
5H7 H3  H24 H 0 1 N N N -41.173 0.272  4.495  3.171  3.850  -3.441 H3  5H7 55 
# 
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 
5H7 O   C12 DOUB N N 1  
5H7 C14 C15 DOUB Y N 2  
5H7 C14 C13 SING Y N 3  
5H7 C15 C16 SING Y N 4  
5H7 C12 C13 SING N N 5  
5H7 C12 N2  SING N N 6  
5H7 C13 N3  DOUB Y N 7  
5H7 C16 F   SING N N 8  
5H7 C16 C17 DOUB Y N 9  
5H7 C10 N1  DOUB Y N 10 
5H7 C10 C11 SING Y N 11 
5H7 N1  C9  SING Y N 12 
5H7 N2  C11 SING N N 13 
5H7 N3  C17 SING Y N 14 
5H7 C11 C7  DOUB Y N 15 
5H7 C17 C18 SING N N 16 
5H7 C9  C8  DOUB Y N 17 
5H7 F1  C19 SING N N 18 
5H7 C7  C8  SING Y N 19 
5H7 C7  C5  SING N N 20 
5H7 C18 C19 DOUB Y N 21 
5H7 C18 C23 SING Y N 22 
5H7 C19 C20 SING Y N 23 
5H7 F2  C23 SING N N 24 
5H7 C5  C6  SING N N 25 
5H7 C5  C4  SING N N 26 
5H7 C23 C22 DOUB Y N 27 
5H7 C6  C1  SING N N 28 
5H7 C20 C21 DOUB Y N 29 
5H7 C4  C3  SING N N 30 
5H7 C22 C21 SING Y N 31 
5H7 C1  C   SING N N 32 
5H7 C1  C2  SING N N 33 
5H7 C3  C2  SING N N 34 
5H7 C3  N   SING N N 35 
5H7 C1  H   SING N N 36 
5H7 C2  H6  SING N N 37 
5H7 C2  H7  SING N N 38 
5H7 C3  H1  SING N N 39 
5H7 C14 H18 SING N N 40 
5H7 C15 H19 SING N N 41 
5H7 C20 H20 SING N N 42 
5H7 C21 H21 SING N N 43 
5H7 C22 H22 SING N N 44 
5H7 N2  H17 SING N N 45 
5H7 C10 H16 SING N N 46 
5H7 C9  H15 SING N N 47 
5H7 C8  H14 SING N N 48 
5H7 C5  H2  SING N N 49 
5H7 C4  H11 SING N N 50 
5H7 C4  H10 SING N N 51 
5H7 N   H8  SING N N 52 
5H7 N   H9  SING N N 53 
5H7 C6  H12 SING N N 54 
5H7 C6  H13 SING N N 55 
5H7 C   H5  SING N N 56 
5H7 C   H4  SING N N 57 
5H7 C   H3  SING N N 58 
# 
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 
5H7 SMILES           ACDLabs              12.01 "C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4"                                                                                                                       
5H7 InChI            InChI                1.03  "InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1" 
5H7 InChIKey         InChI                1.03  VRQXRVAKPDCRCI-ZNMIVQPWSA-N                                                                                                                                                       
5H7 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F"                                                                                                             
5H7 SMILES           CACTVS               3.385 "C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F"                                                                                                                  
5H7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1C[C@H](C[C@H](C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F"                                                                                                               
5H7 SMILES           "OpenEye OEToolkits" 1.9.2 "CC1CC(CC(C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F"                                                                                                                           
# 
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 
5H7 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide"             
5H7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-[(1R,3S,5S)-3-azanyl-5-methyl-cyclohexyl]pyridin-3-yl]-6-[2,6-bis(fluoranyl)phenyl]-5-fluoranyl-pyridine-2-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 
5H7 "Create component" 2015-09-24 RCSB 
5H7 "Initial release"  2015-11-11 RCSB 
# 
