data_2C4 # _chem_comp.id 2C4 _chem_comp.name "methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2013-12-06 _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 388.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C4 _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 4MQ2 _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 2C4 N3 N3 N 0 1 Y N N 44.386 17.269 -38.950 5.632 -1.703 0.265 N3 2C4 1 2C4 C4 C4 C 0 1 Y N N 44.444 16.266 -38.057 6.098 -0.490 -0.006 C4 2C4 2 2C4 C6 C6 C 0 1 N N N 44.877 14.032 -37.855 8.260 -1.454 0.152 C6 2C4 3 2C4 C8 C8 C 0 1 Y N N 42.826 17.293 -36.682 3.983 0.409 -0.151 C8 2C4 4 2C4 C10 C10 C 0 1 N N N 41.149 18.429 -35.293 1.817 1.343 -0.301 C10 2C4 5 2C4 C13 C13 C 0 1 N N N 41.885 19.433 -37.340 2.052 -1.052 0.208 C13 2C4 6 2C4 C17 C17 C 0 1 Y N N 38.381 21.400 -34.857 -2.429 0.801 -0.112 C17 2C4 7 2C4 C20 C20 C 0 1 Y N N 36.310 23.091 -34.177 -5.181 0.594 0.214 C20 2C4 8 2C4 C21 C21 C 0 1 Y N N 36.780 22.162 -33.277 -4.566 1.826 0.300 C21 2C4 9 2C4 C22 C22 C 0 1 Y N N 37.807 21.322 -33.615 -3.196 1.934 0.143 C22 2C4 10 2C4 C24 C24 C 0 1 N N N 36.338 24.122 -36.319 -5.076 -1.869 -0.140 C24 2C4 11 2C4 O11 O11 O 0 1 N N N 40.450 18.428 -34.265 1.099 2.308 -0.491 O11 2C4 12 2C4 N9 N9 N 0 1 N N N 42.031 17.356 -35.530 3.155 1.481 -0.362 N9 2C4 13 2C4 N7 N7 N 0 1 Y N N 43.675 16.256 -36.925 5.304 0.547 -0.211 N7 2C4 14 2C4 O5 O5 O 0 1 N N N 45.328 15.289 -38.376 7.436 -0.308 -0.076 O5 2C4 15 2C4 C2 C2 C 0 1 Y N N 43.528 18.365 -38.718 4.335 -1.935 0.345 C2 2C4 16 2C4 C1 C1 C 0 1 Y N N 42.737 18.361 -37.577 3.448 -0.867 0.135 C1 2C4 17 2C4 C12 C12 C 0 1 N N N 41.081 19.482 -36.209 1.221 0.036 -0.007 C12 2C4 18 2C4 C14 C14 C 0 1 N N N 40.190 20.562 -36.056 -0.241 -0.117 0.061 C14 2C4 19 2C4 O15 O15 O 0 1 N N N 40.114 21.456 -36.898 -0.726 -1.176 0.414 O15 2C4 20 2C4 N16 N16 N 0 1 N N N 39.331 20.481 -35.024 -1.043 0.914 -0.269 N16 2C4 21 2C4 C18 C18 C 0 1 Y N N 37.906 22.307 -35.799 -3.038 -0.440 -0.205 C18 2C4 22 2C4 CL2 CL2 CL 0 0 N N N 38.373 20.155 -32.443 -2.430 3.487 0.266 CL2 2C4 23 2C4 C19 C19 C 0 1 Y N N 36.857 23.164 -35.443 -4.420 -0.549 -0.041 C19 2C4 24 2C4 O25 O25 O 0 1 N N N 35.444 24.900 -35.968 -4.412 -2.862 -0.362 O25 2C4 25 2C4 O26 O26 O 0 1 N N N 36.894 24.084 -37.573 -6.410 -1.971 0.018 O26 2C4 26 2C4 C27 C27 C 0 1 N N N 36.420 25.111 -38.441 -6.986 -3.299 -0.091 C27 2C4 27 2C4 H1 H1 H 0 1 N N N 45.599 13.245 -38.118 8.069 -1.846 1.151 H1 2C4 28 2C4 H2 H2 H 0 1 N N N 44.790 14.099 -36.760 8.030 -2.220 -0.589 H2 2C4 29 2C4 H3 H3 H 0 1 N N N 43.895 13.787 -38.287 9.309 -1.170 0.067 H3 2C4 30 2C4 H4 H4 H 0 1 N N N 41.847 20.245 -38.051 1.637 -2.025 0.426 H4 2C4 31 2C4 H5 H5 H 0 1 N N N 35.513 23.763 -33.893 -6.251 0.515 0.337 H5 2C4 32 2C4 H6 H6 H 0 1 N N N 36.335 22.095 -32.295 -5.157 2.710 0.489 H6 2C4 33 2C4 H7 H7 H 0 1 N N N 42.091 16.619 -34.857 3.538 2.351 -0.557 H7 2C4 34 2C4 H8 H8 H 0 1 N N N 43.487 19.190 -39.414 3.964 -2.925 0.565 H8 2C4 35 2C4 H9 H9 H 0 1 N N N 39.406 19.723 -34.376 -0.660 1.735 -0.615 H9 2C4 36 2C4 H10 H10 H 0 1 N N N 38.339 22.349 -36.788 -2.445 -1.321 -0.403 H10 2C4 37 2C4 H11 H11 H 0 1 N N N 36.908 25.017 -39.422 -6.776 -3.706 -1.080 H11 2C4 38 2C4 H12 H12 H 0 1 N N N 35.331 25.015 -38.562 -6.551 -3.948 0.669 H12 2C4 39 2C4 H13 H13 H 0 1 N N N 36.655 26.094 -38.008 -8.065 -3.240 0.056 H13 2C4 40 # 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 2C4 N3 C2 DOUB Y N 1 2C4 N3 C4 SING Y N 2 2C4 C2 C1 SING Y N 3 2C4 C27 O26 SING N N 4 2C4 O5 C4 SING N N 5 2C4 O5 C6 SING N N 6 2C4 C4 N7 DOUB Y N 7 2C4 C1 C13 SING N N 8 2C4 C1 C8 DOUB Y N 9 2C4 O26 C24 SING N N 10 2C4 C13 C12 DOUB N N 11 2C4 N7 C8 SING Y N 12 2C4 O15 C14 DOUB N N 13 2C4 C8 N9 SING N N 14 2C4 C24 O25 DOUB N N 15 2C4 C24 C19 SING N N 16 2C4 C12 C14 SING N N 17 2C4 C12 C10 SING N N 18 2C4 C14 N16 SING N N 19 2C4 C18 C19 DOUB Y N 20 2C4 C18 C17 SING Y N 21 2C4 N9 C10 SING N N 22 2C4 C19 C20 SING Y N 23 2C4 C10 O11 DOUB N N 24 2C4 N16 C17 SING N N 25 2C4 C17 C22 DOUB Y N 26 2C4 C20 C21 DOUB Y N 27 2C4 C22 C21 SING Y N 28 2C4 C22 CL2 SING N N 29 2C4 C6 H1 SING N N 30 2C4 C6 H2 SING N N 31 2C4 C6 H3 SING N N 32 2C4 C13 H4 SING N N 33 2C4 C20 H5 SING N N 34 2C4 C21 H6 SING N N 35 2C4 N9 H7 SING N N 36 2C4 C2 H8 SING N N 37 2C4 N16 H9 SING N N 38 2C4 C18 H10 SING N N 39 2C4 C27 H11 SING N N 40 2C4 C27 H12 SING N N 41 2C4 C27 H13 SING N N 42 # 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 2C4 SMILES ACDLabs 12.01 "O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=Cc2c(nc(nc2)OC)NC3=O" 2C4 InChI InChI 1.03 "InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)" 2C4 InChIKey InChI 1.03 SIVLENRHVVVPKJ-UHFFFAOYSA-N 2C4 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1" 2C4 SMILES CACTVS 3.385 "COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1" 2C4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC" 2C4 SMILES "OpenEye OEToolkits" 1.7.6 "COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)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 2C4 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate" 2C4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 4-chloranyl-3-[(2-methoxy-7-oxidanylidene-8H-pyrido[2,3-d]pyrimidin-6-yl)carbonylamino]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2C4 "Create component" 2013-09-19 RCSB 2C4 "Initial release" 2013-12-11 RCSB #