data_LP7 # _chem_comp.id LP7 _chem_comp.name "ethyl 1,4-dihydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-10 _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 252.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LP7 _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 3LP0 _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 LP7 C C C 0 1 Y N N -2.324 70.993 30.709 -4.112 1.189 0.498 C LP7 1 LP7 N N N 0 1 Y N N -4.212 72.171 31.691 -3.282 -0.983 0.163 N LP7 2 LP7 O O O 0 1 N N N 0.223 73.549 32.942 -0.112 1.584 -1.386 O LP7 3 LP7 C1 C1 C 0 1 Y N N -3.689 71.204 30.878 -4.301 -0.174 0.375 C1 LP7 4 LP7 C2 C2 C 0 1 Y N N -1.463 71.828 31.407 -2.828 1.707 0.388 C2 LP7 5 LP7 C3 C3 C 0 1 Y N N -1.941 72.825 32.257 -1.783 0.831 0.158 C3 LP7 6 LP7 C4 C4 C 0 1 Y N N -3.346 72.962 32.362 -2.042 -0.531 0.059 C4 LP7 7 LP7 N5 N5 N 0 1 N N N -3.841 73.929 33.197 -0.993 -1.421 -0.163 N5 LP7 8 LP7 C6 C6 C 0 1 N N N -3.064 74.805 33.965 0.284 -1.038 0.004 C6 LP7 9 LP7 C7 C7 C 0 1 N N S -1.650 74.675 33.862 0.614 0.327 0.547 C7 LP7 10 LP7 C8 C8 C 0 1 N N R -1.102 73.678 33.016 -0.380 1.353 -0.001 C8 LP7 11 LP7 O9 O9 O 0 1 N N N -5.240 74.001 33.269 -1.277 -2.747 -0.569 O9 LP7 12 LP7 O10 O10 O 0 1 N N N -3.534 75.747 34.777 1.181 -1.801 -0.286 O10 LP7 13 LP7 C11 C11 C 0 1 N N N -0.689 75.563 34.631 2.010 0.709 0.129 C11 LP7 14 LP7 O12 O12 O 0 1 N N N -0.841 76.790 34.740 2.191 1.698 -0.541 O12 LP7 15 LP7 O13 O13 O 0 1 N N N 0.332 74.801 35.139 3.053 -0.049 0.502 O13 LP7 16 LP7 C14 C14 C 0 1 N N N 0.128 74.149 36.452 4.370 0.379 0.064 C14 LP7 17 LP7 C15 C15 C 0 1 N N N 0.747 72.747 36.501 5.424 -0.602 0.581 C15 LP7 18 LP7 H H H 0 1 N N N -1.951 70.213 30.062 -4.953 1.844 0.674 H LP7 19 LP7 H1 H1 H 0 1 N N N -4.374 70.568 30.337 -5.298 -0.582 0.455 H1 LP7 20 LP7 H2 H2 H 0 1 N N N -0.397 71.703 31.289 -2.650 2.768 0.478 H2 LP7 21 LP7 H7 H7 H 0 1 N N N -2.350 75.383 34.329 0.553 0.309 1.635 H7 LP7 22 LP7 HO9 HO9 H 0 1 N N N -5.491 74.691 33.871 -0.491 -3.295 -0.700 HO9 LP7 23 LP7 H14 H14 H 0 1 N N N 0.600 74.769 37.229 4.400 0.404 -1.026 H14 LP7 24 LP7 H14A H14A H 0 0 N N N -0.953 74.062 36.637 4.577 1.375 0.455 H14A LP7 25 LP7 H15 H15 H 0 1 N N N 0.571 72.303 37.492 5.393 -0.627 1.671 H15 LP7 26 LP7 H15A H15A H 0 0 N N N 0.284 72.115 35.729 5.216 -1.598 0.189 H15A LP7 27 LP7 H15B H15B H 0 0 N N N 1.829 72.818 36.318 6.412 -0.281 0.252 H15B LP7 28 LP7 H11 H11 H 0 1 N N N 0.636 74.191 33.507 -0.705 2.226 -1.799 H11 LP7 29 LP7 H12 H12 H 0 1 N N N -2.097 73.384 32.651 -0.276 2.288 0.549 H12 LP7 30 # 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 LP7 C C1 DOUB Y N 1 LP7 C C2 SING Y N 2 LP7 C H SING N N 3 LP7 N C4 DOUB Y N 4 LP7 O C8 SING N N 5 LP7 C1 N SING Y N 6 LP7 C1 H1 SING N N 7 LP7 C2 C3 DOUB Y N 8 LP7 C2 H2 SING N N 9 LP7 C3 C4 SING Y N 10 LP7 C3 C8 SING N N 11 LP7 C4 N5 SING N N 12 LP7 N5 O9 SING N N 13 LP7 N5 C6 SING N N 14 LP7 C6 O10 DOUB N N 15 LP7 C7 C6 SING N N 16 LP7 C7 C11 SING N N 17 LP7 C7 H7 SING N N 18 LP7 C8 C7 SING N N 19 LP7 O9 HO9 SING N N 20 LP7 C11 O12 DOUB N N 21 LP7 C11 O13 SING N N 22 LP7 O13 C14 SING N N 23 LP7 C14 C15 SING N N 24 LP7 C14 H14 SING N N 25 LP7 C14 H14A SING N N 26 LP7 C15 H15 SING N N 27 LP7 C15 H15A SING N N 28 LP7 C15 H15B SING N N 29 LP7 O H11 SING N N 30 LP7 C8 H12 SING N N 31 # 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 LP7 SMILES_CANONICAL CACTVS 3.352 "CCOC(=O)[C@H]1[C@@H](O)c2cccnc2N(O)C1=O" LP7 SMILES CACTVS 3.352 "CCOC(=O)[CH]1[CH](O)c2cccnc2N(O)C1=O" LP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)[C@H]1C(c2cccnc2N(C1=O)O)O" LP7 SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)C1C(c2cccnc2N(C1=O)O)O" LP7 InChI InChI 1.03 "InChI=1S/C11H12N2O5/c1-2-18-11(16)7-8(14)6-4-3-5-12-9(6)13(17)10(7)15/h3-5,7-8,14,17H,2H2,1H3/t7-,8-/m0/s1" LP7 InChIKey InChI 1.03 MTVPGFFXVTZGIM-YUMQZZPRSA-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 LP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "ethyl (3S)-1,4-dihydroxy-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LP7 "Create component" 2010-02-10 RCSB LP7 "Modify aromatic_flag" 2011-06-04 RCSB LP7 "Modify descriptor" 2011-06-04 RCSB #