data_ANW # _chem_comp.id ANW _chem_comp.name "2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 298.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ANW _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 2KOT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ANW NAA NAA N 0 1 Y N N 14.054 16.150 9.920 2.066 -1.758 0.096 NAA ANW 1 ANW NAB NAB N 0 1 N N N 15.761 17.728 9.978 4.370 -1.956 -0.194 NAB ANW 2 ANW CAC CAC C 0 1 N N N 10.836 8.589 11.413 -5.826 0.410 -1.614 CAC ANW 3 ANW CAD CAD C 0 1 N N N 10.100 9.887 11.748 -5.217 0.834 -0.275 CAD ANW 4 ANW CAE CAE C 0 1 N N N 8.671 9.816 11.203 -6.148 0.414 0.864 CAE ANW 5 ANW CAF CAF C 0 1 Y N N 10.782 10.967 11.195 -3.876 0.169 -0.100 CAF ANW 6 ANW CAG CAG C 0 1 Y N N 11.547 11.787 12.017 -2.741 0.937 0.046 CAG ANW 7 ANW CAH CAH C 0 1 Y N N 12.273 12.839 11.474 -1.506 0.313 0.208 CAH ANW 8 ANW CAI CAI C 0 1 Y N N 12.219 13.089 10.107 -1.410 -1.087 0.228 CAI ANW 9 ANW CAJ CAJ C 0 1 Y N N 11.457 12.267 9.281 -2.570 -1.842 0.076 CAJ ANW 10 ANW CAK CAK C 0 1 Y N N 10.746 11.204 9.826 -3.787 -1.215 -0.086 CAK ANW 11 ANW CAL CAL C 0 1 Y N N 13.493 15.042 10.427 0.947 -1.058 0.235 CAL ANW 12 ANW CAM CAM C 0 1 Y N N 15.016 16.808 10.585 3.244 -1.176 -0.052 CAM ANW 13 ANW CAN CAN C 0 1 Y N N 15.463 16.367 11.826 3.368 0.229 -0.068 CAN ANW 14 ANW CAO CAO C 0 1 Y N N 14.904 15.214 12.367 2.216 1.008 0.070 CAO ANW 15 ANW CAP CAP C 0 1 Y N N 13.907 14.550 11.661 0.998 0.350 0.218 CAP ANW 16 ANW CAQ CAQ C 0 1 N N N 13.172 13.543 12.268 -0.264 1.104 0.352 CAQ ANW 17 ANW CAR CAR C 0 1 N N N 16.337 17.138 12.586 4.687 0.863 -0.227 CAR ANW 18 ANW OAS OAS O 0 1 N N N 12.829 14.192 9.592 -0.224 -1.703 0.399 OAS ANW 19 ANW OAT OAT O 0 1 N N N 13.301 13.291 13.465 -0.282 2.302 0.568 OAT ANW 20 ANW OAU OAU O 0 1 N N N 16.792 16.686 13.659 5.667 0.180 -0.454 OAU ANW 21 ANW OAV OAV O 0 1 N N N 16.649 18.289 12.211 4.809 2.201 -0.120 OAV ANW 22 ANW HNAB HNAB H 0 0 N N N 15.477 17.811 9.023 4.308 -2.920 -0.102 HNAB ANW 23 ANW HNAA HNAA H 0 0 N N N 15.644 18.608 10.438 5.226 -1.542 -0.386 HNAA ANW 24 ANW HAC HAC H 0 1 N N N 11.863 8.638 11.804 -6.796 0.892 -1.740 HAC ANW 25 ANW HACA HACA H 0 0 N N N 10.309 7.740 11.873 -5.163 0.710 -2.425 HACA ANW 26 ANW HACB HACB H 0 0 N N N 10.865 8.455 10.322 -5.953 -0.672 -1.628 HACB ANW 27 ANW HAD HAD H 0 1 N N N 10.057 10.021 12.839 -5.090 1.917 -0.261 HAD ANW 28 ANW HAE HAE H 0 1 N N N 8.140 10.749 11.443 -6.275 -0.669 0.849 HAE ANW 29 ANW HAEA HAEA H 0 0 N N N 8.701 9.682 10.112 -5.714 0.716 1.817 HAEA ANW 30 ANW HAEB HAEB H 0 0 N N N 8.145 8.966 11.663 -7.118 0.895 0.737 HAEB ANW 31 ANW HAG HAG H 0 1 N N N 11.577 11.605 13.081 -2.809 2.014 0.035 HAG ANW 32 ANW HAJ HAJ H 0 1 N N N 11.418 12.455 8.218 -2.516 -2.920 0.085 HAJ ANW 33 ANW HAK HAK H 0 1 N N N 10.164 10.560 9.183 -4.681 -1.809 -0.203 HAK ANW 34 ANW HAO HAO H 0 1 N N N 15.240 14.839 13.323 2.269 2.086 0.062 HAO ANW 35 ANW HOAV HOAV H 0 0 N N N 17.233 18.683 12.848 5.695 2.572 -0.232 HOAV ANW 36 # 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 ANW NAA CAL DOUB Y N 1 ANW NAA CAM SING Y N 2 ANW NAB CAM SING N N 3 ANW CAC CAD SING N N 4 ANW CAD CAE SING N N 5 ANW CAD CAF SING N N 6 ANW CAF CAG DOUB Y N 7 ANW CAF CAK SING Y N 8 ANW CAG CAH SING Y N 9 ANW CAH CAI DOUB Y N 10 ANW CAH CAQ SING N N 11 ANW CAI CAJ SING Y N 12 ANW CAI OAS SING N N 13 ANW CAJ CAK DOUB Y N 14 ANW CAL CAP SING Y N 15 ANW CAL OAS SING N N 16 ANW CAM CAN DOUB Y N 17 ANW CAN CAO SING Y N 18 ANW CAN CAR SING N N 19 ANW CAO CAP DOUB Y N 20 ANW CAP CAQ SING N N 21 ANW CAQ OAT DOUB N N 22 ANW CAR OAU DOUB N N 23 ANW CAR OAV SING N N 24 ANW NAB HNAB SING N N 25 ANW NAB HNAA SING N N 26 ANW CAC HAC SING N N 27 ANW CAC HACA SING N N 28 ANW CAC HACB SING N N 29 ANW CAD HAD SING N N 30 ANW CAE HAE SING N N 31 ANW CAE HAEA SING N N 32 ANW CAE HAEB SING N N 33 ANW CAG HAG SING N N 34 ANW CAJ HAJ SING N N 35 ANW CAK HAK SING N N 36 ANW CAO HAO SING N N 37 ANW OAV HOAV SING N N 38 # 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 ANW SMILES ACDLabs 11.02 "O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C" ANW SMILES_CANONICAL CACTVS 3.352 "CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O" ANW SMILES CACTVS 3.352 "CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O" ANW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O" ANW SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O" ANW InChI InChI 1.03 "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" ANW InChIKey InChI 1.03 SGRYPYWGNKJSDL-UHFFFAOYSA-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 ANW "SYSTEMATIC NAME" ACDLabs 11.02 "2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid" ANW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-azanyl-5-oxo-7-propan-2-yl-chromeno[2,3-b]pyridine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ANW "Create component" 2009-10-09 PDBJ ANW "Modify aromatic_flag" 2011-06-04 RCSB ANW "Modify descriptor" 2011-06-04 RCSB #