data_7KF
# 
_chem_comp.id                                    7KF 
_chem_comp.name                                  "2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-04 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        352.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7KF 
_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        5TT7 
_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 
7KF C4  C1  C 0 1 Y N N 1.650  0.092  13.242 0.222  3.300  -1.284 C4  7KF 1  
7KF C5  C2  C 0 1 Y N N 0.293  -0.174 13.432 0.741  2.031  -1.112 C5  7KF 2  
7KF C6  C3  C 0 1 Y N N -0.484 0.637  14.279 1.796  1.827  -0.232 C6  7KF 3  
7KF C8  C4  C 0 1 Y N N -2.705 -0.587 14.185 1.484  -0.551 -0.043 C8  7KF 4  
7KF C10 C5  C 0 1 Y N N -3.227 -2.625 13.149 -0.646 -1.444 -0.079 C10 7KF 5  
7KF C15 C6  C 0 1 N N N 0.218  -4.732 10.311 -3.596 -0.174 2.048  C15 7KF 6  
7KF C17 C7  C 0 1 N N N 0.894  -4.631 12.758 -4.865 -0.768 -0.021 C17 7KF 7  
7KF C22 C8  C 0 1 Y N N -4.927 -1.564 14.300 1.106  -2.929 0.025  C22 7KF 8  
7KF C28 C9  C 0 1 Y N N 0.124  1.721  14.917 2.326  2.900  0.473  C28 7KF 9  
7KF C1  C10 C 0 1 N N N 2.098  3.169  15.438 2.376  5.331  1.061  C1  7KF 10 
7KF C2  C11 C 0 1 Y N N 1.474  1.985  14.733 1.802  4.166  0.297  C2  7KF 11 
7KF C3  C12 C 0 1 Y N N 2.240  1.174  13.894 0.752  4.366  -0.580 C3  7KF 12 
7KF N7  N1  N 0 1 N N N -1.857 0.455  14.530 2.323  0.545  -0.055 N7  7KF 13 
7KF N9  N2  N 0 1 Y N N -2.362 -1.644 13.446 0.164  -0.396 -0.090 N9  7KF 14 
7KF N11 N3  N 0 1 N N N -2.812 -3.706 12.392 -2.009 -1.236 -0.130 N11 7KF 15 
7KF C12 C13 C 0 1 N N R -1.398 -3.853 12.000 -2.539 0.128  -0.196 C12 7KF 16 
7KF C14 C14 C 0 1 N N N -1.273 -4.683 10.709 -2.653 0.700  1.219  C14 7KF 17 
7KF C16 C15 C 0 1 N N N 1.029  -5.405 11.432 -4.979 -0.196 1.394  C16 7KF 18 
7KF C18 C16 C 0 1 N N S -0.585 -4.458 13.170 -3.922 0.106  -0.850 C18 7KF 19 
7KF N20 N4  N 0 1 N N N -1.131 -5.763 13.608 -3.813 -0.443 -2.208 N20 7KF 20 
7KF N21 N5  N 0 1 Y N N -4.496 -2.587 13.572 -0.186 -2.690 -0.020 N21 7KF 21 
7KF C23 C17 C 0 1 N N N -6.238 -1.202 14.944 1.940  -4.182 0.090  C23 7KF 22 
7KF N24 N6  N 0 1 N N N -5.998 0.059  15.673 3.340  -3.740 0.115  N24 7KF 23 
7KF C25 C18 C 0 1 N N N -4.734 0.461  15.458 3.369  -2.396 0.071  C25 7KF 24 
7KF O26 O1  O 0 1 N N N -4.201 1.458  15.924 4.382  -1.723 0.077  O26 7KF 25 
7KF C27 C19 C 0 1 Y N N -4.043 -0.513 14.626 2.007  -1.858 0.015  C27 7KF 26 
7KF H1  H1  H 0 1 N N N 2.240  -0.538 12.593 -0.595 3.460  -1.972 H1  7KF 27 
7KF H2  H2  H 0 1 N N N -0.165 -1.010 12.924 0.327  1.199  -1.662 H2  7KF 28 
7KF H3  H3  H 0 1 N N N 0.330  -5.309 9.381  -3.201 -1.189 2.097  H3  7KF 29 
7KF H4  H4  H 0 1 N N N 0.589  -3.708 10.154 -3.677 0.233  3.056  H4  7KF 30 
7KF H5  H5  H 0 1 N N N 1.422  -5.184 13.549 -4.470 -1.783 0.028  H5  7KF 31 
7KF H6  H6  H 0 1 N N N 1.350  -3.637 12.639 -5.850 -0.784 -0.487 H6  7KF 32 
7KF H7  H7  H 0 1 N N N -0.463 2.360  15.560 3.146  2.745  1.159  H7  7KF 33 
7KF H8  H8  H 0 1 N N N 2.015  4.062  14.800 3.183  5.783  0.484  H8  7KF 34 
7KF H9  H9  H 0 1 N N N 1.574  3.348  16.388 1.595  6.072  1.235  H9  7KF 35 
7KF H10 H10 H 0 1 N N N 3.159  2.959  15.638 2.765  4.982  2.018  H10 7KF 36 
7KF H11 H11 H 0 1 N N N 3.289  1.385  13.750 0.345  5.357  -0.716 H11 7KF 37 
7KF H12 H12 H 0 1 N N N -2.292 1.197  15.040 3.279  0.424  0.058  H12 7KF 38 
7KF H13 H13 H 0 1 N N N -3.342 -3.681 11.544 -2.615 -1.992 -0.122 H13 7KF 39 
7KF H14 H14 H 0 1 N N N -0.988 -2.853 11.794 -1.868 0.751  -0.787 H14 7KF 40 
7KF H15 H15 H 0 1 N N N -1.858 -4.212 9.905  -3.048 1.715  1.169  H15 7KF 41 
7KF H16 H16 H 0 1 N N N -1.646 -5.703 10.884 -1.668 0.716  1.684  H16 7KF 42 
7KF H17 H17 H 0 1 N N N 0.660  -6.431 11.576 -5.650 -0.819 1.985  H17 7KF 43 
7KF H18 H18 H 0 1 N N N 2.089  -5.435 11.140 -5.373 0.819  1.345  H18 7KF 44 
7KF H19 H19 H 0 1 N N N -0.625 -3.753 14.014 -4.317 1.121  -0.899 H19 7KF 45 
7KF H20 H20 H 0 1 N N N -0.580 -6.119 14.363 -4.714 -0.468 -2.662 H20 7KF 46 
7KF H21 H21 H 0 1 N N N -2.076 -5.643 13.913 -3.146 0.079  -2.757 H21 7KF 47 
7KF H23 H23 H 0 1 N N N -7.014 -1.059 14.177 1.707  -4.741 0.996  H23 7KF 48 
7KF H22 H22 H 0 1 N N N -6.553 -1.993 15.641 1.758  -4.800 -0.790 H22 7KF 49 
7KF H24 H24 H 0 1 N N N -6.670 0.538  16.238 4.115  -4.321 0.156  H24 7KF 50 
# 
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 
7KF C15 C14 SING N N 1  
7KF C15 C16 SING N N 2  
7KF C14 C12 SING N N 3  
7KF C16 C17 SING N N 4  
7KF C12 N11 SING N N 5  
7KF C12 C18 SING N N 6  
7KF N11 C10 SING N N 7  
7KF C17 C18 SING N N 8  
7KF C10 N9  DOUB Y N 9  
7KF C10 N21 SING Y N 10 
7KF C18 N20 SING N N 11 
7KF C4  C5  DOUB Y N 12 
7KF C4  C3  SING Y N 13 
7KF C5  C6  SING Y N 14 
7KF N9  C8  SING Y N 15 
7KF N21 C22 DOUB Y N 16 
7KF C3  C2  DOUB Y N 17 
7KF C8  N7  SING N N 18 
7KF C8  C27 DOUB Y N 19 
7KF C6  N7  SING N N 20 
7KF C6  C28 DOUB Y N 21 
7KF C22 C27 SING Y N 22 
7KF C22 C23 SING N N 23 
7KF C27 C25 SING N N 24 
7KF C2  C28 SING Y N 25 
7KF C2  C1  SING N N 26 
7KF C23 N24 SING N N 27 
7KF C25 N24 SING N N 28 
7KF C25 O26 DOUB N N 29 
7KF C4  H1  SING N N 30 
7KF C5  H2  SING N N 31 
7KF C15 H3  SING N N 32 
7KF C15 H4  SING N N 33 
7KF C17 H5  SING N N 34 
7KF C17 H6  SING N N 35 
7KF C28 H7  SING N N 36 
7KF C1  H8  SING N N 37 
7KF C1  H9  SING N N 38 
7KF C1  H10 SING N N 39 
7KF C3  H11 SING N N 40 
7KF N7  H12 SING N N 41 
7KF N11 H13 SING N N 42 
7KF C12 H14 SING N N 43 
7KF C14 H15 SING N N 44 
7KF C14 H16 SING N N 45 
7KF C16 H17 SING N N 46 
7KF C16 H18 SING N N 47 
7KF C18 H19 SING N N 48 
7KF N20 H20 SING N N 49 
7KF N20 H21 SING N N 50 
7KF C23 H23 SING N N 51 
7KF C23 H22 SING N N 52 
7KF N24 H24 SING N N 53 
# 
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 
7KF SMILES           ACDLabs              12.01 "c4cc(Nc2c1c(CNC1=O)nc(n2)NC3C(CCCC3)N)cc(C)c4"                                                                                                                                   
7KF InChI            InChI                1.03  "InChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1" 
7KF InChIKey         InChI                1.03  VPNLOOYVNORYBV-UONOGXRCSA-N                                                                                                                                                       
7KF SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc4CNC(=O)c24)c1"                                                                                                                             
7KF SMILES           CACTVS               3.385 "Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4CNC(=O)c24)c1"                                                                                                                                 
7KF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c3c(nc(n2)N[C@@H]4CCCC[C@@H]4N)CNC3=O"                                                                                                                             
7KF SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c3c(nc(n2)NC4CCCCC4N)CNC3=O"                                                                                                                                       
# 
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 
7KF "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one"    
7KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-4-[(3-methylphenyl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7KF "Create component" 2016-11-04 RCSB 
7KF "Initial release"  2016-11-30 RCSB 
# 
