data_0TB
# 
_chem_comp.id                                    0TB 
_chem_comp.name                                  "2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-04 
_chem_comp.pdbx_modified_date                    2013-03-29 
_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                        370.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0TB 
_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        4FAD 
_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 
0TB N1  N1  N 0 1 Y N N 47.775 13.139 28.468 3.615  -2.853 -0.196 N1  0TB 1  
0TB N3  N3  N 0 1 Y N N 47.781 15.100 29.826 3.687  -0.534 -0.054 N3  0TB 2  
0TB C4  C4  C 0 1 Y N N 46.521 14.839 30.228 2.360  -0.454 -0.056 C4  0TB 3  
0TB C5  C5  C 0 1 Y N N 45.842 13.738 29.742 1.609  -1.646 -0.133 C5  0TB 4  
0TB C6  C6  C 0 1 Y N N 46.519 12.907 28.874 2.295  -2.868 -0.204 C6  0TB 5  
0TB C8  C8  C 0 1 N N N 45.877 11.696 28.324 1.541  -4.170 -0.287 C8  0TB 6  
0TB C13 C13 C 0 1 N N N 43.852 14.205 31.065 -0.426 -0.381 -0.065 C13 0TB 7  
0TB C15 C15 C 0 1 Y N N 42.531 13.821 31.579 -1.906 -0.296 -0.069 C15 0TB 8  
0TB C17 C17 C 0 1 Y N N 41.042 13.663 33.402 -4.029 -0.725 0.942  C17 0TB 9  
0TB C20 C20 C 0 1 Y N N 41.525 13.285 30.806 -2.577 0.308  -1.130 C20 0TB 10 
0TB C22 C22 C 0 1 N N N 38.262 11.822 32.524 -6.531 0.654  -1.350 C22 0TB 11 
0TB C24 C24 C 0 1 N N N 45.618 19.002 32.091 2.579  4.229  -0.498 C24 0TB 12 
0TB C26 C26 C 0 1 N N N 46.734 17.050 32.969 2.169  2.656  1.335  C26 0TB 13 
0TB C2  C2  C 0 1 Y N N 48.360 14.242 28.963 4.289  -1.711 -0.122 C2  0TB 14 
0TB N7  N7  N 0 1 N N N 49.662 14.517 28.538 5.669  -1.752 -0.117 N7  0TB 15 
0TB N9  N9  N 0 1 N N N 45.845 15.717 31.136 1.728  0.762  0.014  N9  0TB 16 
0TB N10 N10 N 0 1 N N N 46.536 16.883 31.535 2.469  1.907  0.088  N10 0TB 17 
0TB C11 C11 C 0 1 N N N 44.496 13.419 30.200 0.196  -1.598 -0.137 C11 0TB 18 
0TB C12 C12 C 0 1 N N N 44.520 15.462 31.549 0.383  0.838  0.011  C12 0TB 19 
0TB O14 O14 O 0 1 N N N 43.878 16.205 32.286 -0.163 1.925  0.074  O14 0TB 20 
0TB C16 C16 C 0 1 Y N N 42.283 13.993 32.922 -2.650 -0.828 0.991  C16 0TB 21 
0TB C18 C18 C 0 1 Y N N 40.107 13.138 32.550 -4.625 -0.101 -0.150 C18 0TB 22 
0TB N19 N19 N 0 1 Y N N 40.311 12.936 31.241 -3.892 0.386  -1.137 N19 0TB 23 
0TB O21 O21 O 0 1 N N N 38.908 12.877 33.200 -5.977 0.004  -0.205 O21 0TB 24 
0TB C23 C23 C 0 1 N N N 46.012 18.115 30.951 2.103  2.849  -1.001 C23 0TB 25 
0TB C25 C25 C 0 1 N N N 46.185 18.394 33.330 2.622  4.102  1.039  C25 0TB 26 
0TB F27 F27 F 0 1 N N N 40.733 13.789 34.706 -4.787 -1.225 1.942  F27 0TB 27 
0TB H1  H1  H 0 1 N N N 46.579 11.182 27.651 1.353  -4.547 0.718  H1  0TB 28 
0TB H2  H2  H 0 1 N N N 45.599 11.022 29.148 0.591  -4.007 -0.797 H2  0TB 29 
0TB H3  H3  H 0 1 N N N 44.974 11.982 27.764 2.132  -4.897 -0.844 H3  0TB 30 
0TB H4  H4  H 0 1 N N N 41.736 13.134 29.758 -2.013 0.718  -1.955 H4  0TB 31 
0TB H5  H5  H 0 1 N N N 37.307 11.597 33.022 -6.156 1.676  -1.404 H5  0TB 32 
0TB H6  H6  H 0 1 N N N 38.071 12.117 31.482 -6.243 0.112  -2.250 H6  0TB 33 
0TB H7  H7  H 0 1 N N N 38.904 10.929 32.541 -7.618 0.670  -1.268 H7  0TB 34 
0TB H8  H8  H 0 1 N N N 46.028 20.012 31.944 3.572  4.452  -0.887 H8  0TB 35 
0TB H9  H9  H 0 1 N N N 44.522 19.058 32.165 1.874  5.005  -0.794 H9  0TB 36 
0TB H10 H10 H 0 1 N N N 46.198 16.262 33.519 1.100  2.629  1.547  H10 0TB 37 
0TB H11 H11 H 0 1 N N N 47.806 17.002 33.211 2.732  2.245  2.173  H11 0TB 38 
0TB H12 H12 H 0 1 N N N 49.961 13.808 27.899 6.129  -2.605 -0.166 H12 0TB 39 
0TB H13 H13 H 0 1 N N N 49.683 15.407 28.082 6.179  -0.929 -0.064 H13 0TB 40 
0TB H14 H14 H 0 1 N N N 44.009 12.528 29.832 -0.383 -2.507 -0.196 H14 0TB 41 
0TB H15 H15 H 0 1 N N N 43.047 14.378 33.581 -2.160 -1.308 1.825  H15 0TB 42 
0TB H16 H16 H 0 1 N N N 46.786 18.604 30.341 1.024  2.852  -1.155 H16 0TB 43 
0TB H17 H17 H 0 1 N N N 45.136 17.894 30.323 2.619  2.582  -1.923 H17 0TB 44 
0TB H18 H18 H 0 1 N N N 46.988 19.032 33.726 3.637  4.262  1.404  H18 0TB 45 
0TB H19 H19 H 0 1 N N N 45.396 18.285 34.088 1.937  4.815  1.497  H19 0TB 46 
# 
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 
0TB C8  C6  SING N N 1  
0TB N1  C6  DOUB Y N 2  
0TB N1  C2  SING Y N 3  
0TB N7  C2  SING N N 4  
0TB C6  C5  SING Y N 5  
0TB C2  N3  DOUB Y N 6  
0TB C5  C11 SING N N 7  
0TB C5  C4  DOUB Y N 8  
0TB N3  C4  SING Y N 9  
0TB C11 C13 DOUB N N 10 
0TB C4  N9  SING N N 11 
0TB C20 N19 DOUB Y N 12 
0TB C20 C15 SING Y N 13 
0TB C23 N10 SING N N 14 
0TB C23 C24 SING N N 15 
0TB C13 C12 SING N N 16 
0TB C13 C15 SING N N 17 
0TB N9  N10 SING N N 18 
0TB N9  C12 SING N N 19 
0TB N19 C18 SING Y N 20 
0TB N10 C26 SING N N 21 
0TB C12 O14 DOUB N N 22 
0TB C15 C16 DOUB Y N 23 
0TB C24 C25 SING N N 24 
0TB C22 O21 SING N N 25 
0TB C18 O21 SING N N 26 
0TB C18 C17 DOUB Y N 27 
0TB C16 C17 SING Y N 28 
0TB C26 C25 SING N N 29 
0TB C17 F27 SING N N 30 
0TB C8  H1  SING N N 31 
0TB C8  H2  SING N N 32 
0TB C8  H3  SING N N 33 
0TB C20 H4  SING N N 34 
0TB C22 H5  SING N N 35 
0TB C22 H6  SING N N 36 
0TB C22 H7  SING N N 37 
0TB C24 H8  SING N N 38 
0TB C24 H9  SING N N 39 
0TB C26 H10 SING N N 40 
0TB C26 H11 SING N N 41 
0TB N7  H12 SING N N 42 
0TB N7  H13 SING N N 43 
0TB C11 H14 SING N N 44 
0TB C16 H15 SING N N 45 
0TB C23 H16 SING N N 46 
0TB C23 H17 SING N N 47 
0TB C25 H18 SING N N 48 
0TB C25 H19 SING N N 49 
# 
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 
0TB SMILES           ACDLabs              12.01 "Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC"                                                                                             
0TB InChI            InChI                1.03  "InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)" 
0TB InChIKey         InChI                1.03  YJFBSFMYXTWDGD-UHFFFAOYSA-N                                                                                                                 
0TB SMILES_CANONICAL CACTVS               3.370 "COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O"                                                                                             
0TB SMILES           CACTVS               3.370 "COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O"                                                                                             
0TB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4"                                                                                       
0TB SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4"                                                                                       
# 
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 
0TB "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one" 
0TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-6-(5-fluoranyl-6-methoxy-pyridin-3-yl)-4-methyl-8-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidin-7-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 
0TB "Create component" 2012-06-04 RCSB 
0TB "Initial release"  2013-04-03 RCSB 
# 
