data_5O7 # _chem_comp.id 5O7 _chem_comp.name "~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2016-04-15 _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 362.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5O7 _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 5EI2 _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 5O7 C10 C1 C 0 1 N N N 1.072 -39.280 -11.160 6.357 2.828 1.177 C10 5O7 1 5O7 C13 C2 C 0 1 Y N N -1.365 -37.490 -9.122 -4.256 -0.987 0.701 C13 5O7 2 5O7 C14 C3 C 0 1 Y N N -1.429 -37.880 -7.795 -5.155 -0.004 0.316 C14 5O7 3 5O7 C17 C4 C 0 1 N N N -1.254 -34.898 -4.807 -3.854 3.593 -1.132 C17 5O7 4 5O7 C18 C5 C 0 1 N N N -1.641 -40.212 -8.345 -6.900 -1.498 0.930 C18 5O7 5 5O7 O1 O1 O 0 1 N N N -1.562 -39.176 -7.368 -6.492 -0.228 0.418 O1 5O7 6 5O7 C12 C6 C 0 1 Y N N -1.220 -36.154 -9.440 -2.896 -0.760 0.605 C12 5O7 7 5O7 C15 C7 C 0 1 Y N N -1.355 -36.940 -6.779 -4.691 1.209 -0.173 C15 5O7 8 5O7 C16 C8 C 0 1 Y N N -1.214 -35.601 -7.100 -3.329 1.438 -0.276 C16 5O7 9 5O7 O O2 O 0 1 N N N -1.144 -34.579 -6.194 -2.873 2.626 -0.754 O 5O7 10 5O7 C11 C9 C 0 1 Y N N -1.139 -35.199 -8.433 -2.428 0.453 0.122 C11 5O7 11 5O7 N5 N1 N 0 1 N N N -0.956 -33.851 -8.703 -1.048 0.684 0.025 N5 5O7 12 5O7 C C10 C 0 1 Y N N -0.224 -33.338 -9.724 -0.175 -0.382 -0.103 C 5O7 13 5O7 N1 N2 N 0 1 Y N N -0.122 -32.000 -9.786 -0.680 -1.606 -0.252 N1 5O7 14 5O7 C3 C11 C 0 1 Y N N 0.634 -31.529 -10.753 0.098 -2.661 -0.379 C3 5O7 15 5O7 C2 C12 C 0 1 Y N N 1.314 -32.327 -11.698 1.491 -2.469 -0.354 C2 5O7 16 5O7 C4 C13 C 0 1 Y N N 2.110 -31.840 -12.759 2.409 -3.524 -0.475 C4 5O7 17 5O7 C5 C14 C 0 1 Y N N 2.683 -32.725 -13.615 3.743 -3.241 -0.435 C5 5O7 18 5O7 N2 N3 N 0 1 Y N N 2.542 -34.054 -13.518 4.194 -2.006 -0.285 N2 5O7 19 5O7 C6 C15 C 0 1 Y N N 1.801 -34.551 -12.536 3.391 -0.962 -0.165 C6 5O7 20 5O7 C1 C16 C 0 1 Y N N 1.124 -33.720 -11.543 1.990 -1.151 -0.195 C1 5O7 21 5O7 N N4 N 0 1 Y N N 0.351 -34.233 -10.546 1.123 -0.144 -0.079 N 5O7 22 5O7 C7 C17 C 0 1 Y N N 1.701 -35.995 -12.532 3.956 0.396 0.000 C7 5O7 23 5O7 C9 C18 C 0 1 Y N N 1.923 -36.883 -13.599 3.413 1.593 -0.511 C9 5O7 24 5O7 N4 N5 N 0 1 Y N N 1.729 -38.143 -13.250 4.195 2.577 -0.155 N4 5O7 25 5O7 N3 N6 N 0 1 Y N N 1.373 -38.074 -11.919 5.258 2.055 0.591 N3 5O7 26 5O7 C8 C19 C 0 1 Y N N 1.353 -36.809 -11.482 5.096 0.721 0.682 C8 5O7 27 5O7 H1 H1 H 0 1 N N N 1.180 -40.160 -11.811 6.084 3.140 2.184 H1 5O7 28 5O7 H2 H2 H 0 1 N N N 1.769 -39.363 -10.313 7.254 2.210 1.218 H2 5O7 29 5O7 H3 H3 H 0 1 N N N 0.040 -39.227 -10.782 6.550 3.707 0.563 H3 5O7 30 5O7 H4 H4 H 0 1 N N N -1.428 -38.229 -9.907 -4.620 -1.930 1.082 H4 5O7 31 5O7 H5 H5 H 0 1 N N N -1.179 -33.976 -4.211 -4.484 3.183 -1.921 H5 5O7 32 5O7 H6 H6 H 0 1 N N N -2.225 -35.379 -4.617 -4.470 3.843 -0.268 H6 5O7 33 5O7 H7 H7 H 0 1 N N N -0.443 -35.585 -4.523 -3.357 4.493 -1.495 H7 5O7 34 5O7 H8 H8 H 0 1 N N N -1.745 -41.184 -7.841 -6.518 -2.289 0.284 H8 5O7 35 5O7 H9 H9 H 0 1 N N N -2.514 -40.040 -8.992 -6.503 -1.628 1.937 H9 5O7 36 5O7 H10 H10 H 0 1 N N N -0.726 -40.211 -8.955 -7.988 -1.546 0.959 H10 5O7 37 5O7 H11 H11 H 0 1 N N N -1.169 -35.850 -10.475 -2.198 -1.527 0.905 H11 5O7 38 5O7 H12 H12 H 0 1 N N N -1.407 -37.250 -5.746 -5.392 1.974 -0.473 H12 5O7 39 5O7 H13 H13 H 0 1 N N N -1.403 -33.199 -8.091 -0.705 1.591 0.047 H13 5O7 40 5O7 H14 H14 H 0 1 N N N 0.742 -30.457 -10.830 -0.323 -3.649 -0.498 H14 5O7 41 5O7 H15 H15 H 0 1 N N N 2.261 -30.778 -12.887 2.066 -4.541 -0.598 H15 5O7 42 5O7 H16 H16 H 0 1 N N N 3.287 -32.335 -14.421 4.453 -4.050 -0.527 H16 5O7 43 5O7 H17 H17 H 0 1 N N N 2.218 -36.571 -14.590 2.510 1.681 -1.096 H17 5O7 44 5O7 H18 H18 H 0 1 N N N 1.107 -36.486 -10.481 5.748 0.033 1.198 H18 5O7 45 # 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 5O7 C5 N2 DOUB Y N 1 5O7 C5 C4 SING Y N 2 5O7 C9 N4 DOUB Y N 3 5O7 C9 C7 SING Y N 4 5O7 N2 C6 SING Y N 5 5O7 N4 N3 SING Y N 6 5O7 C4 C2 DOUB Y N 7 5O7 C6 C7 SING N N 8 5O7 C6 C1 DOUB Y N 9 5O7 C7 C8 DOUB Y N 10 5O7 N3 C8 SING Y N 11 5O7 N3 C10 SING N N 12 5O7 C2 C1 SING Y N 13 5O7 C2 C3 SING Y N 14 5O7 C1 N SING Y N 15 5O7 C3 N1 DOUB Y N 16 5O7 N C DOUB Y N 17 5O7 N1 C SING Y N 18 5O7 C N5 SING N N 19 5O7 C12 C13 DOUB Y N 20 5O7 C12 C11 SING Y N 21 5O7 C13 C14 SING Y N 22 5O7 N5 C11 SING N N 23 5O7 C11 C16 DOUB Y N 24 5O7 C18 O1 SING N N 25 5O7 C14 O1 SING N N 26 5O7 C14 C15 DOUB Y N 27 5O7 C16 C15 SING Y N 28 5O7 C16 O SING N N 29 5O7 O C17 SING N N 30 5O7 C10 H1 SING N N 31 5O7 C10 H2 SING N N 32 5O7 C10 H3 SING N N 33 5O7 C13 H4 SING N N 34 5O7 C17 H5 SING N N 35 5O7 C17 H6 SING N N 36 5O7 C17 H7 SING N N 37 5O7 C18 H8 SING N N 38 5O7 C18 H9 SING N N 39 5O7 C18 H10 SING N N 40 5O7 C12 H11 SING N N 41 5O7 C15 H12 SING N N 42 5O7 N5 H13 SING N N 43 5O7 C3 H14 SING N N 44 5O7 C4 H15 SING N N 45 5O7 C5 H16 SING N N 46 5O7 C9 H17 SING N N 47 5O7 C8 H18 SING N N 48 # 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 5O7 InChI InChI 1.03 "InChI=1S/C19H18N6O2/c1-25-11-13(10-22-25)17-18-12(6-7-20-17)9-21-19(24-18)23-15-5-4-14(26-2)8-16(15)27-3/h4-11H,1-3H3,(H,21,23,24)" 5O7 InChIKey InChI 1.03 YOEFXWPAQVJLHB-UHFFFAOYSA-N 5O7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1" 5O7 SMILES CACTVS 3.385 "COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1" 5O7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2c3c(ccn2)cnc(n3)Nc4ccc(cc4OC)OC" 5O7 SMILES "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2c3c(ccn2)cnc(n3)Nc4ccc(cc4OC)OC" # 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 5O7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5O7 "Create component" 2015-10-29 EBI 5O7 "Initial release" 2016-04-20 RCSB #