data_ZV8
# 
_chem_comp.id                                    ZV8 
_chem_comp.name                                  "2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-05 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        191.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZV8 
_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        7G9Y 
_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 
ZV8 N1  N1  N 0 1 Y N N -15.481 8.712  -28.418 0.861  -1.431 -0.052 N1  ZV8 1  
ZV8 N3  N2  N 0 1 N N N -18.417 4.813  -28.749 -3.687 -0.104 0.386  N3  ZV8 2  
ZV8 C4  C1  C 0 1 N N N -13.248 9.810  -29.926 3.510  -1.059 -0.031 C4  ZV8 3  
ZV8 C5  C2  C 0 1 Y N N -14.512 7.901  -28.858 1.199  -0.158 -0.004 C5  ZV8 4  
ZV8 C6  C3  C 0 1 Y N N -16.705 8.226  -28.242 -0.411 -1.793 -0.071 C6  ZV8 5  
ZV8 C7  C4  C 0 1 Y N N -16.977 6.834  -28.539 -1.392 -0.812 -0.039 C7  ZV8 6  
ZV8 C8  C5  C 0 1 Y N N -15.908 6.057  -28.968 -1.000 0.511  0.014  C8  ZV8 7  
ZV8 C10 C6  C 0 1 N N N -17.210 4.031  -28.453 -3.377 1.117  -0.375 C10 ZV8 8  
ZV8 C1  C7  C 0 1 N N N -12.472 8.883  -27.755 2.973  0.991  1.293  C1  ZV8 9  
ZV8 C2  C8  C 0 1 N N N -13.124 8.526  -29.094 2.660  0.213  0.013  C2  ZV8 10 
ZV8 C3  C9  C 0 1 N N N -12.168 7.586  -29.835 2.980  1.083  -1.204 C3  ZV8 11 
ZV8 N2  N3  N 0 1 Y N N -14.678 6.596  -29.102 0.294  0.798  0.028  N2  ZV8 12 
ZV8 C9  C10 C 0 1 N N N -16.058 4.589  -29.252 -2.005 1.631  0.062  C9  ZV8 13 
ZV8 C11 C11 C 0 1 N N N -18.326 6.198  -28.306 -2.840 -1.215 -0.064 C11 ZV8 14 
ZV8 H1  H1  H 0 1 N N N -18.567 4.805  -29.738 -3.583 0.052  1.377  H1  ZV8 15 
ZV8 H3  H3  H 0 1 N N N -13.930 10.510 -29.421 3.287  -1.613 -0.943 H3  ZV8 16 
ZV8 H4  H4  H 0 1 N N N -12.257 10.275 -30.032 4.566  -0.790 -0.018 H4  ZV8 17 
ZV8 H5  H5  H 0 1 N N N -13.646 9.565  -30.922 3.282  -1.679 0.836  H5  ZV8 18 
ZV8 H6  H6  H 0 1 N N N -17.495 8.867  -27.879 -0.683 -2.837 -0.111 H6  ZV8 19 
ZV8 H7  H7  H 0 1 N N N -17.375 2.979  -28.728 -3.359 0.889  -1.441 H7  ZV8 20 
ZV8 H8  H8  H 0 1 N N N -16.981 4.097  -27.379 -4.135 1.874  -0.176 H8  ZV8 21 
ZV8 H9  H9  H 0 1 N N N -12.373 7.976  -27.141 4.029  1.259  1.306  H9  ZV8 22 
ZV8 H10 H10 H 0 1 N N N -11.476 9.314  -27.936 2.368  1.897  1.324  H10 ZV8 23 
ZV8 H11 H11 H 0 1 N N N -13.098 9.617  -27.226 2.745  0.371  2.160  H11 ZV8 24 
ZV8 H12 H12 H 0 1 N N N -12.056 6.652  -29.265 2.757  0.529  -2.116 H12 ZV8 25 
ZV8 H13 H13 H 0 1 N N N -12.575 7.360  -30.832 2.375  1.989  -1.172 H13 ZV8 26 
ZV8 H14 H14 H 0 1 N N N -11.186 8.071  -29.941 4.036  1.351  -1.191 H14 ZV8 27 
ZV8 H15 H15 H 0 1 N N N -16.252 4.442  -30.325 -2.070 2.016  1.080  H15 ZV8 28 
ZV8 H16 H16 H 0 1 N N N -15.132 4.066  -28.972 -1.687 2.431  -0.607 H16 ZV8 29 
ZV8 H17 H17 H 0 1 N N N -19.082 6.784  -28.849 -2.988 -2.070 0.595  H17 ZV8 30 
ZV8 H18 H18 H 0 1 N N N -18.541 6.230  -27.228 -3.120 -1.493 -1.080 H18 ZV8 31 
# 
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 
ZV8 C4  C2  SING N N 1  
ZV8 C3  C2  SING N N 2  
ZV8 C9  C8  SING N N 3  
ZV8 C9  C10 SING N N 4  
ZV8 N2  C8  DOUB Y N 5  
ZV8 N2  C5  SING Y N 6  
ZV8 C2  C5  SING N N 7  
ZV8 C2  C1  SING N N 8  
ZV8 C8  C7  SING Y N 9  
ZV8 C5  N1  DOUB Y N 10 
ZV8 N3  C10 SING N N 11 
ZV8 N3  C11 SING N N 12 
ZV8 C7  C11 SING N N 13 
ZV8 C7  C6  DOUB Y N 14 
ZV8 N1  C6  SING Y N 15 
ZV8 N3  H1  SING N N 16 
ZV8 C4  H3  SING N N 17 
ZV8 C4  H4  SING N N 18 
ZV8 C4  H5  SING N N 19 
ZV8 C6  H6  SING N N 20 
ZV8 C10 H7  SING N N 21 
ZV8 C10 H8  SING N N 22 
ZV8 C1  H9  SING N N 23 
ZV8 C1  H10 SING N N 24 
ZV8 C1  H11 SING N N 25 
ZV8 C3  H12 SING N N 26 
ZV8 C3  H13 SING N N 27 
ZV8 C3  H14 SING N N 28 
ZV8 C9  H15 SING N N 29 
ZV8 C9  H16 SING N N 30 
ZV8 C11 H17 SING N N 31 
ZV8 C11 H18 SING N N 32 
# 
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 
ZV8 SMILES           ACDLabs              12.01 "CC(C)(C)c1ncc2CNCCc2n1"                                                      
ZV8 InChI            InChI                1.06  "InChI=1S/C11H17N3/c1-11(2,3)10-13-7-8-6-12-5-4-9(8)14-10/h7,12H,4-6H2,1-3H3" 
ZV8 InChIKey         InChI                1.06  TXNXUFABOGCLLO-UHFFFAOYSA-N                                                   
ZV8 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ncc2CNCCc2n1"                                                      
ZV8 SMILES           CACTVS               3.385 "CC(C)(C)c1ncc2CNCCc2n1"                                                      
ZV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ncc2c(n1)CCNC2"                                                    
ZV8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ncc2c(n1)CCNC2"                                                    
# 
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 
ZV8 "SYSTEMATIC NAME" ACDLabs              12.01 "2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine"    
ZV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-~{tert}-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZV8 "Create component" 2023-07-05 RCSB 
ZV8 "Initial release"  2023-07-26 RCSB 
# 
