data_3BA
# 
_chem_comp.id                                    3BA 
_chem_comp.name                                  7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-20 
_chem_comp.pdbx_modified_date                    2008-11-07 
_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                        354.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3BA 
_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        3BAA 
_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 
3BA N1   N1   N 0 1 Y N N 18.381 34.199 51.472 3.573  -0.816 0.011  N1   3BA 1  
3BA C3   C3   C 0 1 Y N N 20.269 32.673 50.112 1.893  1.401  -0.013 C3   3BA 2  
3BA N2   N2   N 0 1 Y N N 22.336 35.236 51.963 -0.435 -1.406 0.015  N2   3BA 3  
3BA C4   C4   C 0 1 Y N N 19.698 34.505 51.609 2.254  -1.007 0.013  C4   3BA 4  
3BA C9   C9   C 0 1 N N N 21.324 38.394 52.668 -0.972 -4.049 -1.205 C9   3BA 5  
3BA C8   C8   C 0 1 N N N 21.636 37.111 53.461 -0.116 -3.817 0.041  C8   3BA 6  
3BA C7   C7   C 0 1 Y N N 21.318 35.905 52.566 0.424  -2.410 0.026  C7   3BA 7  
3BA C6   C6   C 0 1 Y N N 22.058 34.166 51.151 -0.023 -0.144 0.002  C6   3BA 8  
3BA C5   C5   C 0 1 Y N N 20.705 33.755 50.937 1.371  0.103  -0.000 C5   3BA 9  
3BA C10  C10  C 0 1 N N N 20.769 37.079 54.738 -0.972 -4.021 1.293  C10  3BA 10 
3BA C12  C12  C 0 1 N N N 18.495 31.230 49.065 3.884  2.891  -0.028 C12  3BA 11 
3BA C13  C13  C 0 1 N N N 24.539 33.828 50.613 -2.363 0.617  -0.008 C13  3BA 12 
3BA C14  C14  C 0 1 N N N 24.883 34.993 49.669 -3.138 1.936  -0.023 C14  3BA 13 
3BA C15  C15  C 0 1 Y N N 24.286 36.338 49.395 -4.618 1.649  -0.020 C15  3BA 14 
3BA C16  C16  C 0 1 Y N N 22.893 37.777 48.609 -6.542 0.859  -0.596 C16  3BA 15 
3BA C17  C17  C 0 1 Y N N 24.739 37.570 49.807 -5.514 2.122  0.867  C17  3BA 16 
3BA C1   C1   C 0 1 Y N N 17.953 33.153 50.675 4.095  0.395  -0.002 C1   3BA 17 
3BA C2   C2   C 0 1 Y N N 18.896 32.359 49.964 3.277  1.548  -0.015 C2   3BA 18 
3BA N3   N3   N 0 1 Y N N 20.011 35.554 52.402 1.726  -2.240 0.025  N3   3BA 19 
3BA N4   N4   N 0 1 N N N 16.573 32.922 50.592 5.467  0.540  -0.003 N4   3BA 20 
3BA C11  C11  C 0 1 N N N 23.116 37.150 53.896 1.048  -4.810 0.052  C11  3BA 21 
3BA O1   O1   O 0 1 N N N 17.337 31.161 48.650 5.089  3.015  0.080  O1   3BA 22 
3BA N5   N5   N 0 1 N N N 19.496 30.353 48.723 3.103  3.982  -0.160 N5   3BA 23 
3BA N6   N6   N 0 1 N N N 23.115 33.481 50.525 -0.925 0.896  -0.010 N6   3BA 24 
3BA N7   N7   N 0 1 Y N N 23.123 36.477 48.643 -5.274 0.883  -0.904 N7   3BA 25 
3BA N8   N8   N 0 1 Y N N 23.844 38.480 49.299 -6.734 1.620  0.503  N8   3BA 26 
3BA H3   H3   H 0 1 N N N 21.004 32.080 49.588 1.242  2.263  -0.023 H3   3BA 27 
3BA H9   H9   H 0 1 N N N 21.250 39.245 53.361 -0.362 -3.903 -2.097 H9   3BA 28 
3BA H9A  H9A  H 0 1 N N N 22.129 38.581 51.943 -1.362 -5.066 -1.194 H9A  3BA 29 
3BA H9B  H9B  H 0 1 N N N 20.370 38.272 52.134 -1.801 -3.341 -1.213 H9B  3BA 30 
3BA H10  H10  H 0 1 N N N 21.421 37.071 55.624 -1.362 -5.039 1.304  H10  3BA 31 
3BA H10A H10A H 0 0 N N N 20.124 37.969 54.765 -0.362 -3.857 2.181  H10A 3BA 32 
3BA H10B H10B H 0 0 N N N 20.145 36.173 54.734 -1.801 -3.314 1.285  H10B 3BA 33 
3BA H13  H13  H 0 1 N N N 25.139 32.950 50.330 -2.623 0.053  0.888  H13  3BA 34 
3BA H13A H13A H 0 0 N N N 24.762 34.135 51.645 -2.622 0.034  -0.891 H13A 3BA 35 
3BA H14  H14  H 0 1 N N N 25.896 35.261 50.003 -2.880 2.519  0.861  H14  3BA 36 
3BA H14A H14A H 0 0 N N N 24.510 34.513 48.752 -2.879 2.500  -0.919 H14A 3BA 37 
3BA H16  H16  H 0 1 N N N 22.056 38.231 48.099 -7.310 0.322  -1.133 H16  3BA 38 
3BA H17  H17  H 0 1 N N N 25.614 37.778 50.404 -5.309 2.773  1.704  H17  3BA 39 
3BA HN4  HN4  H 0 1 N N N 16.188 32.867 51.513 6.037  -0.242 -0.075 HN4  3BA 40 
3BA HN4A HN4A H 0 0 N N N 16.139 33.672 50.094 5.862  1.423  0.069  HN4A 3BA 41 
3BA H11  H11  H 0 1 N N N 23.761 37.159 53.005 1.658  -4.665 -0.839 H11  3BA 42 
3BA H11A H11A H 0 0 N N N 23.299 38.057 54.490 1.658  -4.645 0.941  H11A 3BA 43 
3BA H11B H11B H 0 0 N N N 23.343 36.261 54.503 0.658  -5.828 0.063  H11B 3BA 44 
3BA HN5  HN5  H 0 1 N N N 20.351 30.625 49.165 2.142  3.883  -0.246 HN5  3BA 45 
3BA HN5A HN5A H 0 0 N N N 19.386 29.561 48.122 3.502  4.866  -0.169 HN5A 3BA 46 
3BA HN6  HN6  H 0 1 N N N 23.063 32.554 50.896 -0.609 1.813  -0.020 HN6  3BA 47 
3BA HN8  HN8  H 0 1 N N N 23.880 39.473 49.412 -7.580 1.780  0.952  HN8  3BA 48 
# 
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 
3BA N1  C4   DOUB Y N 1  
3BA N1  C1   SING Y N 2  
3BA C3  C5   DOUB Y N 3  
3BA C3  C2   SING Y N 4  
3BA N2  C7   SING N N 5  
3BA N2  C6   DOUB Y N 6  
3BA C4  C5   SING Y N 7  
3BA C4  N3   SING Y N 8  
3BA C9  C8   SING Y N 9  
3BA C8  C7   SING N N 10 
3BA C8  C10  SING N N 11 
3BA C8  C11  SING N N 12 
3BA C7  N3   DOUB N N 13 
3BA C6  C5   SING N N 14 
3BA C6  N6   SING N N 15 
3BA C12 C2   SING N N 16 
3BA C12 O1   DOUB Y N 17 
3BA C12 N5   SING Y N 18 
3BA C13 C14  SING N N 19 
3BA C13 N6   SING N N 20 
3BA C14 C15  SING N N 21 
3BA C15 C17  DOUB N N 22 
3BA C15 N7   SING N N 23 
3BA C16 N7   DOUB N N 24 
3BA C16 N8   SING N N 25 
3BA C17 N8   SING N N 26 
3BA C1  C2   DOUB N N 27 
3BA C1  N4   SING N N 28 
3BA C3  H3   SING N N 29 
3BA C9  H9   SING N N 30 
3BA C9  H9A  SING N N 31 
3BA C9  H9B  SING N N 32 
3BA C10 H10  SING Y N 33 
3BA C10 H10A SING Y N 34 
3BA C10 H10B SING Y N 35 
3BA C13 H13  SING Y N 36 
3BA C13 H13A SING N N 37 
3BA C14 H14  SING Y N 38 
3BA C14 H14A SING N N 39 
3BA C16 H16  SING Y N 40 
3BA C17 H17  SING N N 41 
3BA N4  HN4  SING N N 42 
3BA N4  HN4A SING N N 43 
3BA C11 H11  SING N N 44 
3BA C11 H11A SING N N 45 
3BA C11 H11B SING N N 46 
3BA N5  HN5  SING N N 47 
3BA N5  HN5A SING N N 48 
3BA N6  HN6  SING N N 49 
3BA N8  HN8  SING N N 50 
# 
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 
3BA SMILES           ACDLabs              10.04 O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3ncnc3                                                                                                                                
3BA InChI            InChI                1.02b InChI=1/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)/f/h20-21H,18-19H2 
3BA InChIKey         InChI                1.02b XESUNWBIAADLPI-KHNRKFPJCP                                                                                                                                                  
3BA SMILES_CANONICAL CACTVS               3.341 CC(C)(C)c1nc(NCCc2c[nH]cn2)c3cc(C(N)=O)c(N)nc3n1                                                                                                                           
3BA SMILES           CACTVS               3.341 CC(C)(C)c1nc(NCCc2c[nH]cn2)c3cc(C(N)=O)c(N)nc3n1                                                                                                                           
3BA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)NCCc3c[nH]cn3                                                                                                                         
3BA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)NCCc3c[nH]cn3                                                                                                                         
# 
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 
3BA "SYSTEMATIC NAME" ACDLabs              10.04 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide 
3BA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-amino-2-tert-butyl-4-[2-(1H-imidazol-4-yl)ethylamino]pyrido[5,6-e]pyrimidine-6-carboxamide   
# 
