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 #