data_IXF
# 
_chem_comp.id                                    IXF 
_chem_comp.name                                  "N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-08 
_chem_comp.pdbx_modified_date                    2013-05-24 
_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                        308.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IXF 
_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        4IXF 
_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 
IXF CAA CAA C 0 1 N N N -3.131 5.528  7.441  -6.806 -0.045 -0.392 CAA IXF 1  
IXF CAV CAV C 0 1 N N N -2.190 4.399  7.944  -5.786 -0.901 0.361  CAV IXF 2  
IXF CAB CAB C 0 1 N N N -1.951 3.326  6.856  -5.752 -2.305 -0.246 CAB IXF 3  
IXF CAQ CAQ C 0 1 Y N N -2.742 3.729  9.253  -4.421 -0.272 0.247  CAQ IXF 4  
IXF CAG CAG C 0 1 Y N N -1.852 3.378  10.260 -3.851 -0.080 -0.999 CAG IXF 5  
IXF CAI CAI C 0 1 Y N N -2.306 2.776  11.460 -2.601 0.496  -1.107 CAI IXF 6  
IXF CAF CAF C 0 1 Y N N -4.097 3.446  9.452  -3.744 0.118  1.388  CAF IXF 7  
IXF CAH CAH C 0 1 Y N N -4.526 2.855  10.629 -2.494 0.696  1.287  CAH IXF 8  
IXF CAR CAR C 0 1 Y N N -3.664 2.491  11.651 -1.916 0.884  0.038  CAR IXF 9  
IXF NAW NAW N 0 1 N N N -4.156 1.843  12.800 -0.651 1.467  -0.068 NAW IXF 10 
IXF CAC CAC C 0 1 N N N -4.098 2.454  14.123 -0.523 2.921  -0.197 CAC IXF 11 
IXF CAS CAS C 0 1 Y N N -4.984 0.763  12.603 0.494  0.663  -0.050 CAS IXF 12 
IXF CAK CAK C 0 1 Y N N -6.122 0.551  13.453 1.753  1.242  -0.040 CAK IXF 13 
IXF C5  C5  C 0 1 Y N N -6.932 -0.544 13.176 2.865  0.392  -0.022 C5  IXF 14 
IXF C6  C6  C 0 1 Y N N -8.109 -0.859 13.953 4.192  0.889  -0.010 C6  IXF 15 
IXF NAE NAE N 0 1 N N N -8.520 -0.087 15.004 4.438  2.245  -0.016 NAE IXF 16 
IXF N1  N1  N 0 1 Y N N -8.832 -1.892 13.550 5.189  0.017  0.006  N1  IXF 17 
IXF C2  C2  C 0 1 Y N N -8.526 -2.682 12.487 4.961  -1.293 0.012  C2  IXF 18 
IXF NAD NAD N 0 1 N N N -9.266 -3.756 12.092 6.043  -2.153 0.030  NAD IXF 19 
IXF N3  N3  N 0 1 Y N N -7.401 -2.427 11.793 3.746  -1.808 0.003  N3  IXF 20 
IXF C4  C4  C 0 1 Y N N -6.625 -1.367 12.066 2.668  -1.011 -0.014 C4  IXF 21 
IXF NAL NAL N 0 1 Y N N -5.516 -1.178 11.251 1.431  -1.510 -0.025 NAL IXF 22 
IXF CAJ CAJ C 0 1 Y N N -4.743 -0.131 11.544 0.376  -0.728 -0.037 CAJ IXF 23 
IXF H1  H1  H 0 1 N N N -3.276 6.269  8.241  -6.522 0.019  -1.443 H1  IXF 24 
IXF H2  H2  H 0 1 N N N -2.680 6.018  6.565  -7.793 -0.500 -0.310 H2  IXF 25 
IXF H3  H3  H 0 1 N N N -4.103 5.097  7.160  -6.831 0.955  0.040  H3  IXF 26 
IXF H4  H4  H 0 1 N N N -1.219 4.855  8.188  -6.070 -0.965 1.411  H4  IXF 27 
IXF H5  H5  H 0 1 N N N -1.282 2.547  7.250  -5.468 -2.241 -1.296 H5  IXF 28 
IXF H6  H6  H 0 1 N N N -2.912 2.874  6.570  -5.025 -2.915 0.290  H6  IXF 29 
IXF H7  H7  H 0 1 N N N -1.489 3.794  5.974  -6.739 -2.761 -0.163 H7  IXF 30 
IXF H8  H8  H 0 1 N N N -0.797 3.567  10.126 -4.385 -0.382 -1.888 H8  IXF 31 
IXF H9  H9  H 0 1 N N N -1.596 2.534  12.237 -2.156 0.645  -2.080 H9  IXF 32 
IXF H10 H10 H 0 1 N N N -4.814 3.690  8.682  -4.194 -0.029 2.359  H10 IXF 33 
IXF H11 H11 H 0 1 N N N -5.582 2.669  10.756 -1.966 1.001  2.179  H11 IXF 34 
IXF H12 H12 H 0 1 N N N -4.538 1.769  14.863 -0.446 3.369  0.794  H12 IXF 35 
IXF H13 H13 H 0 1 N N N -3.050 2.656  14.388 0.372  3.158  -0.773 H13 IXF 36 
IXF H14 H14 H 0 1 N N N -4.663 3.398  14.116 -1.400 3.319  -0.708 H14 IXF 37 
IXF H15 H15 H 0 1 N N N -6.340 1.216  14.275 1.873  2.316  -0.046 H15 IXF 38 
IXF H16 H16 H 0 1 N N N -9.387 -0.438 15.357 3.698  2.873  -0.028 H16 IXF 39 
IXF H17 H17 H 0 1 N N N -7.830 -0.115 15.727 5.351  2.572  -0.008 H17 IXF 40 
IXF H18 H18 H 0 1 N N N -8.824 -4.197 11.311 6.946  -1.797 0.037  H18 IXF 41 
IXF H19 H19 H 0 1 N N N -9.336 -4.408 12.847 5.901  -3.112 0.034  H19 IXF 42 
IXF H20 H20 H 0 1 N N N -3.874 0.042  10.927 -0.608 -1.173 -0.045 H20 IXF 43 
# 
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 
IXF CAB CAV SING N N 1  
IXF CAA CAV SING N N 2  
IXF CAV CAQ SING N N 3  
IXF CAQ CAF DOUB Y N 4  
IXF CAQ CAG SING Y N 5  
IXF CAF CAH SING Y N 6  
IXF CAG CAI DOUB Y N 7  
IXF CAH CAR DOUB Y N 8  
IXF NAL CAJ DOUB Y N 9  
IXF NAL C4  SING Y N 10 
IXF CAI CAR SING Y N 11 
IXF CAJ CAS SING Y N 12 
IXF CAR NAW SING N N 13 
IXF N3  C4  DOUB Y N 14 
IXF N3  C2  SING Y N 15 
IXF C4  C5  SING Y N 16 
IXF NAD C2  SING N N 17 
IXF C2  N1  DOUB Y N 18 
IXF CAS NAW SING N N 19 
IXF CAS CAK DOUB Y N 20 
IXF NAW CAC SING N N 21 
IXF C5  CAK SING Y N 22 
IXF C5  C6  DOUB Y N 23 
IXF N1  C6  SING Y N 24 
IXF C6  NAE SING N N 25 
IXF CAA H1  SING N N 26 
IXF CAA H2  SING N N 27 
IXF CAA H3  SING N N 28 
IXF CAV H4  SING N N 29 
IXF CAB H5  SING N N 30 
IXF CAB H6  SING N N 31 
IXF CAB H7  SING N N 32 
IXF CAG H8  SING N N 33 
IXF CAI H9  SING N N 34 
IXF CAF H10 SING N N 35 
IXF CAH H11 SING N N 36 
IXF CAC H12 SING N N 37 
IXF CAC H13 SING N N 38 
IXF CAC H14 SING N N 39 
IXF CAK H15 SING N N 40 
IXF NAE H16 SING N N 41 
IXF NAE H17 SING N N 42 
IXF NAD H18 SING N N 43 
IXF NAD H19 SING N N 44 
IXF CAJ H20 SING N N 45 
# 
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 
IXF SMILES           ACDLabs              12.01 "n1cc(cc2c1nc(nc2N)N)N(c3ccc(cc3)C(C)C)C"                                                                                  
IXF InChI            InChI                1.03  "InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,1-3H3,(H4,18,19,20,21,22)" 
IXF InChIKey         InChI                1.03  CRSDIJKYSOUKQH-UHFFFAOYSA-N                                                                                                
IXF SMILES_CANONICAL CACTVS               3.370 "CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c2"                                                                                  
IXF SMILES           CACTVS               3.370 "CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c2"                                                                                  
IXF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)N(C)c2cc3c(nc(nc3nc2)N)N"                                                                                  
IXF SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)N(C)c2cc3c(nc(nc3nc2)N)N"                                                                                  
# 
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 
IXF "SYSTEMATIC NAME" ACDLabs              12.01 "N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine" 
IXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N6-methyl-N6-(4-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IXF "Create component" 2013-02-08 RCSB 
IXF "Initial release"  2013-05-29 RCSB 
# 
