data_3J7 # _chem_comp.id 3J7 _chem_comp.name "N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-25 _chem_comp.pdbx_modified_date 2014-10-10 _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 333.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3J7 _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 4W7P _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 3J7 C1 C1 C 0 1 Y N N -13.896 42.656 -9.537 2.966 -3.826 -0.003 C1 3J7 1 3J7 C2 C2 C 0 1 Y N N -14.212 43.815 -8.796 2.989 -2.459 -0.002 C2 3J7 2 3J7 C3 C3 C 0 1 Y N N -14.495 41.240 -7.760 0.652 -3.921 -0.005 C3 3J7 3 3J7 C11 C11 C 0 1 Y N N -16.294 41.708 -2.954 -2.026 1.524 0.003 C11 3J7 4 3J7 C12 C12 C 0 1 Y N N -17.469 42.674 -1.040 -4.413 1.413 -0.004 C12 3J7 5 3J7 C13 C13 C 0 1 Y N N -17.514 43.965 -1.664 -4.352 0.005 0.000 C13 3J7 6 3J7 C14 C14 C 0 1 Y N N -18.209 44.796 -0.744 -5.734 -0.466 0.005 C14 3J7 7 3J7 C15 C15 C 0 1 N N N -15.645 47.174 -6.337 2.678 1.935 0.005 C15 3J7 8 3J7 C16 C16 C 0 1 N N N -14.696 47.960 -5.379 4.071 2.569 0.007 C16 3J7 9 3J7 C17 C17 C 0 1 N N N -15.144 49.388 -5.049 3.938 4.093 0.009 C17 3J7 10 3J7 C18 C18 C 0 1 N N N -14.457 47.225 -4.051 4.833 2.122 1.256 C18 3J7 11 3J7 N1 N1 N 0 1 Y N N -14.046 41.400 -9.037 1.829 -4.504 -0.005 N1 3J7 12 3J7 C4 C4 C 0 1 Y N N -14.857 42.323 -6.920 0.567 -2.521 -0.003 C4 3J7 13 3J7 C5 C5 C 0 1 Y N N -14.688 43.646 -7.458 1.772 -1.772 -0.001 C5 3J7 14 3J7 C6 C6 C 0 1 Y N N -15.067 44.715 -6.597 1.677 -0.315 0.001 C6 3J7 15 3J7 N2 N2 N 0 1 Y N N -15.528 44.453 -5.360 0.463 0.219 0.001 N2 3J7 16 3J7 C7 C7 C 0 1 Y N N -15.668 43.186 -4.942 -0.629 -0.544 -0.000 C7 3J7 17 3J7 N3 N3 N 0 1 Y N N -15.347 42.111 -5.680 -0.597 -1.863 -0.002 N3 3J7 18 3J7 C8 C8 C 0 1 Y N N -16.259 42.995 -3.590 -1.951 0.125 0.001 C8 3J7 19 3J7 C9 C9 C 0 1 Y N N -16.905 44.106 -2.945 -3.111 -0.636 -0.000 C9 3J7 20 3J7 C10 C10 C 0 1 Y N N -16.881 41.544 -1.668 -3.234 2.156 0.003 C10 3J7 21 3J7 N4 N4 N 0 1 Y N N -18.564 44.130 0.328 -6.510 0.580 0.003 N4 3J7 22 3J7 N5 N5 N 0 1 Y N N -18.122 42.872 0.156 -5.741 1.748 -0.002 N5 3J7 23 3J7 N6 N6 N 0 1 N N N -14.988 46.058 -7.013 2.806 0.476 0.003 N6 3J7 24 3J7 N7 N7 N 0 1 N N N -13.419 48.113 -6.034 4.804 2.143 -1.193 N7 3J7 25 3J7 H1 H1 H 0 1 N N N -13.520 42.771 -10.543 3.901 -4.367 -0.008 H1 3J7 26 3J7 H2 H2 H 0 1 N N N -14.098 44.799 -9.226 3.926 -1.923 -0.000 H2 3J7 27 3J7 H3 H3 H 0 1 N N N -14.579 40.237 -7.368 -0.248 -4.518 -0.005 H3 3J7 28 3J7 H4 H4 H 0 1 N N N -15.869 40.853 -3.459 -1.118 2.108 0.008 H4 3J7 29 3J7 H5 H5 H 0 1 N N N -18.418 45.843 -0.907 -6.056 -1.497 0.008 H5 3J7 30 3J7 H6 H6 H 0 1 N N N -16.486 46.779 -5.749 2.134 2.251 0.895 H6 3J7 31 3J7 H7 H7 H 0 1 N N N -16.025 47.869 -7.100 2.135 2.254 -0.885 H7 3J7 32 3J7 H8 H8 H 0 1 N N N -14.414 49.855 -4.372 3.393 4.409 0.899 H8 3J7 33 3J7 H9 H9 H 0 1 N N N -15.211 49.975 -5.977 4.930 4.544 0.010 H9 3J7 34 3J7 H10 H10 H 0 1 N N N -16.130 49.360 -4.562 3.395 4.411 -0.881 H10 3J7 35 3J7 H11 H11 H 0 1 N N N -13.784 47.821 -3.417 4.928 1.036 1.254 H11 3J7 36 3J7 H12 H12 H 0 1 N N N -15.417 47.082 -3.533 5.825 2.573 1.257 H12 3J7 37 3J7 H13 H13 H 0 1 N N N -13.999 46.245 -4.252 4.289 2.437 2.146 H13 3J7 38 3J7 H14 H14 H 0 1 N N N -16.929 45.065 -3.440 -3.055 -1.715 -0.001 H14 3J7 39 3J7 H15 H15 H 0 1 N N N -16.879 40.581 -1.180 -3.277 3.235 0.010 H15 3J7 40 3J7 H17 H17 H 0 1 N N N -14.013 46.282 -7.016 3.685 0.066 0.003 H17 3J7 41 3J7 H18 H18 H 0 1 N N N -12.795 48.615 -5.435 4.290 2.370 -2.031 H18 3J7 42 3J7 H19 H19 H 0 1 N N N -13.036 47.211 -6.233 5.728 2.549 -1.215 H19 3J7 43 3J7 H191 H191 H 0 0 N N N -18.255 42.148 0.833 -6.092 2.653 -0.004 H191 3J7 44 # 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 3J7 C1 N1 DOUB Y N 1 3J7 C1 C2 SING Y N 2 3J7 C1 H1 SING N N 3 3J7 C2 C5 DOUB Y N 4 3J7 C2 H2 SING N N 5 3J7 C3 C4 DOUB Y N 6 3J7 C3 H3 SING N N 7 3J7 C11 C10 DOUB Y N 8 3J7 C11 H4 SING N N 9 3J7 C12 N5 SING Y N 10 3J7 C13 C12 DOUB Y N 11 3J7 C13 C14 SING Y N 12 3J7 C14 N4 DOUB Y N 13 3J7 C14 H5 SING N N 14 3J7 C15 C16 SING N N 15 3J7 C15 H6 SING N N 16 3J7 C15 H7 SING N N 17 3J7 C16 C17 SING N N 18 3J7 C16 C18 SING N N 19 3J7 C17 H8 SING N N 20 3J7 C17 H9 SING N N 21 3J7 C17 H10 SING N N 22 3J7 C18 H11 SING N N 23 3J7 C18 H12 SING N N 24 3J7 C18 H13 SING N N 25 3J7 N1 C3 SING Y N 26 3J7 C4 N3 SING Y N 27 3J7 C5 C4 SING Y N 28 3J7 C5 C6 SING Y N 29 3J7 C6 N2 DOUB Y N 30 3J7 N2 C7 SING Y N 31 3J7 C7 C8 SING N N 32 3J7 N3 C7 DOUB Y N 33 3J7 C8 C11 SING Y N 34 3J7 C8 C9 DOUB Y N 35 3J7 C9 C13 SING Y N 36 3J7 C9 H14 SING N N 37 3J7 C10 C12 SING Y N 38 3J7 C10 H15 SING N N 39 3J7 N5 N4 SING Y N 40 3J7 N6 C6 SING N N 41 3J7 N6 C15 SING N N 42 3J7 N6 H17 SING N N 43 3J7 N7 C16 SING N N 44 3J7 N7 H18 SING N N 45 3J7 N7 H19 SING N N 46 3J7 N5 H191 SING N N 47 # 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 3J7 SMILES ACDLabs 12.01 "n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C" 3J7 InChI InChI 1.03 "InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)" 3J7 InChIKey InChI 1.03 PTOPXBFSXASLNA-UHFFFAOYSA-N 3J7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3" 3J7 SMILES CACTVS 3.385 "CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3" 3J7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N" 3J7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)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 3J7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine" 3J7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N1-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methyl-propane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3J7 "Create component" 2014-08-25 RCSB 3J7 "Other modification" 2014-09-25 RCSB 3J7 "Initial release" 2014-10-15 RCSB #