data_TB7
# 
_chem_comp.id                                    TB7 
_chem_comp.name                                  "TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-17 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        317.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TB7 
_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        4AQH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TB7 C1   C1   C 0 1 N N N -37.459 39.919 -47.112 5.772  -1.604 0.851  C1   TB7 1  
TB7 C2   C2   C 0 1 N N N -36.219 39.659 -46.296 5.642  -0.788 -0.437 C2   TB7 2  
TB7 C3   C3   C 0 1 N N N -35.746 38.262 -46.555 6.526  0.457  -0.344 C3   TB7 3  
TB7 C4   C4   C 0 1 N N N -36.537 39.777 -44.823 6.086  -1.641 -1.628 C4   TB7 4  
TB7 O5   O5   O 0 1 N N N -35.147 40.524 -46.675 4.258  -0.387 -0.619 O5   TB7 5  
TB7 C6   C6   C 0 1 N N N -35.423 41.839 -46.416 3.711  0.374  0.348  C6   TB7 6  
TB7 O7   O7   O 0 1 N N N -36.432 42.221 -45.842 4.371  0.694  1.316  O7   TB7 7  
TB7 N8   N8   N 0 1 N N N -34.435 42.664 -46.882 2.430  0.781  0.241  N8   TB7 8  
TB7 C9   C9   C 0 1 N N N -34.190 44.059 -46.461 1.505  1.588  1.050  C9   TB7 9  
TB7 C10  C10  C 0 1 N N N -32.725 43.838 -46.853 0.350  0.799  0.419  C10  TB7 10 
TB7 C11  C11  C 0 1 N N N -33.015 42.335 -46.827 1.346  0.618  -0.739 C11  TB7 11 
TB7 N12  N12  N 0 1 N N N -31.836 44.056 -45.764 -0.820 1.613  0.079  N12  TB7 12 
TB7 C13  C13  C 0 1 N N N -31.201 45.245 -45.652 -2.060 1.033  0.004  C13  TB7 13 
TB7 N14  N14  N 0 1 N N N -30.351 45.229 -44.596 -3.126 1.822  -0.315 N14  TB7 14 
TB7 C15  C15  C 0 1 N N N -29.565 46.265 -44.184 -4.368 1.291  -0.400 C15  TB7 15 
TB7 O16  O16  O 0 1 N N N -28.811 46.256 -43.213 -5.332 1.978  -0.683 O16  TB7 16 
TB7 C17  C17  C 0 1 Y N N -29.708 47.426 -45.034 -4.508 -0.148 -0.138 C17  TB7 17 
TB7 C18  C18  C 0 1 Y N N -28.977 48.555 -44.751 -5.743 -0.794 -0.199 C18  TB7 18 
TB7 C19  C19  C 0 1 Y N N -29.175 49.636 -45.587 -5.777 -2.152 0.063  C19  TB7 19 
TB7 C20  C20  C 0 1 Y N N -30.068 49.516 -46.623 -4.602 -2.819 0.374  C20  TB7 20 
TB7 N21  N21  N 0 1 Y N N -30.784 48.421 -46.904 -3.444 -2.194 0.428  N21  TB7 21 
TB7 C22  C22  C 0 1 Y N N -30.586 47.388 -46.094 -3.348 -0.889 0.185  C22  TB7 22 
TB7 N23  N23  N 0 1 N N N -31.350 46.271 -46.409 -2.162 -0.252 0.235  N23  TB7 23 
TB7 H11C H11C H 0 0 N N N -37.812 40.944 -46.927 5.455  -0.996 1.699  H11C TB7 24 
TB7 H12C H12C H 0 0 N N N -37.227 39.799 -48.180 5.142  -2.491 0.784  H12C TB7 25 
TB7 H13C H13C H 0 0 N N N -38.243 39.203 -46.825 6.810  -1.905 0.987  H13C TB7 26 
TB7 H31C H31C H 0 0 N N N -34.841 38.065 -45.962 7.565  0.156  -0.208 H31C TB7 27 
TB7 H32C H32C H 0 0 N N N -36.534 37.549 -46.269 6.433  1.038  -1.261 H32C TB7 28 
TB7 H33C H33C H 0 0 N N N -35.517 38.145 -47.624 6.210  1.064  0.504  H33C TB7 29 
TB7 H41C H41C H 0 0 N N N -35.627 39.586 -44.235 5.456  -2.528 -1.694 H41C TB7 30 
TB7 H42C H42C H 0 0 N N N -36.907 40.790 -44.608 5.993  -1.060 -2.545 H42C TB7 31 
TB7 H43C H43C H 0 0 N N N -37.309 39.041 -44.554 7.124  -1.942 -1.492 H43C TB7 32 
TB7 H91C H91C H 0 0 N N N -34.716 44.819 -47.057 1.608  1.423  2.122  H91C TB7 33 
TB7 H92C H92C H 0 0 N N N -34.356 44.253 -45.391 1.505  2.645  0.783  H92C TB7 34 
TB7 H111 H111 H 0 0 N N N -32.699 41.824 -45.905 1.303  1.419  -1.477 H111 TB7 35 
TB7 H112 H112 H 0 0 N N N -32.640 41.781 -47.700 1.314  -0.374 -1.190 H112 TB7 36 
TB7 H10  H10  H 0 1 N N N -32.434 44.244 -47.833 0.098  -0.123 0.944  H10  TB7 37 
TB7 H12  H12  H 0 1 N N N -31.682 43.336 -45.087 -0.717 2.562  -0.092 H12  TB7 38 
TB7 H14  H14  H 0 1 N N N -30.295 44.380 -44.071 -2.993 2.768  -0.481 H14  TB7 39 
TB7 H18  H18  H 0 1 N N N -28.287 48.594 -43.921 -6.644 -0.251 -0.443 H18  TB7 40 
TB7 H19  H19  H 0 1 N N N -28.637 50.559 -45.429 -6.713 -2.689 0.027  H19  TB7 41 
TB7 H20  H20  H 0 1 N N N -30.204 50.375 -47.263 -4.637 -3.879 0.577  H20  TB7 42 
# 
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 
TB7 C1  C2   SING N N 1  
TB7 C2  C3   SING N N 2  
TB7 C2  C4   SING N N 3  
TB7 C2  O5   SING N N 4  
TB7 O5  C6   SING N N 5  
TB7 C6  O7   DOUB N N 6  
TB7 C6  N8   SING N N 7  
TB7 N8  C9   SING N N 8  
TB7 N8  C11  SING N N 9  
TB7 C9  C10  SING N N 10 
TB7 C10 C11  SING N N 11 
TB7 C10 N12  SING N N 12 
TB7 N12 C13  SING N N 13 
TB7 C13 N14  SING N N 14 
TB7 C13 N23  DOUB N N 15 
TB7 N14 C15  SING N N 16 
TB7 C15 O16  DOUB N N 17 
TB7 C15 C17  SING N N 18 
TB7 C17 C18  DOUB Y N 19 
TB7 C17 C22  SING Y N 20 
TB7 C18 C19  SING Y N 21 
TB7 C19 C20  DOUB Y N 22 
TB7 C20 N21  SING Y N 23 
TB7 N21 C22  DOUB Y N 24 
TB7 C22 N23  SING N N 25 
TB7 C1  H11C SING N N 26 
TB7 C1  H12C SING N N 27 
TB7 C1  H13C SING N N 28 
TB7 C3  H31C SING N N 29 
TB7 C3  H32C SING N N 30 
TB7 C3  H33C SING N N 31 
TB7 C4  H41C SING N N 32 
TB7 C4  H42C SING N N 33 
TB7 C4  H43C SING N N 34 
TB7 C9  H91C SING N N 35 
TB7 C9  H92C SING N N 36 
TB7 C11 H111 SING N N 37 
TB7 C11 H112 SING N N 38 
TB7 C10 H10  SING N N 39 
TB7 N12 H12  SING N N 40 
TB7 N14 H14  SING N N 41 
TB7 C18 H18  SING N N 42 
TB7 C19 H19  SING N N 43 
TB7 C20 H20  SING N N 44 
# 
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 
TB7 SMILES           ACDLabs              12.01 "O=C2c3cccnc3N=C(NC1CN(C(=O)OC(C)(C)C)C1)N2"                                                                                        
TB7 InChI            InChI                1.03  "InChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)20-7-9(8-20)17-13-18-11-10(12(21)19-13)5-4-6-16-11/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18,19,21)" 
TB7 InChIKey         InChI                1.03  CKUDSTVQYFRZJW-UHFFFAOYSA-N                                                                                                         
TB7 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2"                                                                                        
TB7 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2"                                                                                        
TB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2"                                                                                      
TB7 SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2"                                                                                      
# 
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 
TB7 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl 3-[(4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate"   
TB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl 3-[(4-oxidanylidene-3H-pyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TB7 "Create component"  2012-04-17 EBI  
TB7 "Initial release"   2012-11-23 RCSB 
TB7 "Modify descriptor" 2014-09-05 RCSB 
# 
