data_E1T
# 
_chem_comp.id                                    E1T 
_chem_comp.name                                  "1,8-naphthyridine-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-09 
_chem_comp.pdbx_modified_date                    2018-06-01 
_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                        174.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E1T 
_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        6FP4 
_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 
E1T C1 C1 C 0 1 Y N N 128.115 7.886  70.533 -1.319 0.819  -0.004 C1 E1T 1  
E1T C2 C2 C 0 1 Y N N 127.105 8.805  70.809 -0.883 -0.531 -0.004 C2 E1T 2  
E1T C3 C3 C 0 1 Y N N 129.418 8.138  70.944 -0.366 1.853  -0.002 C3 E1T 3  
E1T C4 C4 C 0 1 Y N N 128.656 10.199 71.890 1.325  0.159  -0.001 C4 E1T 4  
E1T C5 C5 C 0 1 Y N N 127.817 6.722  69.838 -2.699 1.095  0.001  C5 E1T 5  
E1T C6 C6 C 0 1 Y N N 129.692 9.309  71.633 0.957  1.512  -0.001 C6 E1T 6  
E1T C7 C7 C 0 1 Y N N 126.507 6.499  69.441 -3.566 0.040  0.005  C7 E1T 7  
E1T C8 C8 C 0 1 Y N N 125.528 7.438  69.748 -3.073 -1.264 0.004  C8 E1T 8  
E1T C9 C9 C 0 1 N N N 128.953 11.459 72.632 2.764  -0.199 0.001  C9 E1T 9  
E1T N1 N1 N 0 1 Y N N 127.392 9.944  71.481 0.423  -0.803 -0.002 N1 E1T 10 
E1T N2 N2 N 0 1 Y N N 125.836 8.562  70.407 -1.788 -1.517 -0.005 N2 E1T 11 
E1T O1 O1 O 0 1 N N N 127.969 12.315 72.883 3.607  0.675  0.003  O1 E1T 12 
E1T O2 O2 O 0 1 N N N 130.090 11.695 72.998 3.136  -1.493 0.001  O2 E1T 13 
E1T H1 H1 H 0 1 N N N 130.206 7.431  70.730 -0.671 2.889  -0.002 H1 E1T 14 
E1T H2 H2 H 0 1 N N N 128.591 6.004  69.611 -3.062 2.112  0.001  H2 E1T 15 
E1T H3 H3 H 0 1 N N N 130.696 9.527  71.965 1.715  2.280  0.000  H3 E1T 16 
E1T H4 H4 H 0 1 N N N 126.249 5.602  68.897 -4.632 0.215  0.013  H4 E1T 17 
E1T H5 H5 H 0 1 N N N 124.505 7.258  69.451 -3.771 -2.089 0.007  H5 E1T 18 
E1T H6 H6 H 0 1 N N N 130.111 12.530 73.450 4.085  -1.677 0.002  H6 E1T 19 
# 
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 
E1T C7 C8 DOUB Y N 1  
E1T C7 C5 SING Y N 2  
E1T C8 N2 SING Y N 3  
E1T C5 C1 DOUB Y N 4  
E1T N2 C2 DOUB Y N 5  
E1T C1 C2 SING Y N 6  
E1T C1 C3 SING Y N 7  
E1T C2 N1 SING Y N 8  
E1T C3 C6 DOUB Y N 9  
E1T N1 C4 DOUB Y N 10 
E1T C6 C4 SING Y N 11 
E1T C4 C9 SING N N 12 
E1T C9 O1 DOUB N N 13 
E1T C9 O2 SING N N 14 
E1T C3 H1 SING N N 15 
E1T C5 H2 SING N N 16 
E1T C6 H3 SING N N 17 
E1T C7 H4 SING N N 18 
E1T C8 H5 SING N N 19 
E1T O2 H6 SING N N 20 
# 
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 
E1T InChI            InChI                1.03  "InChI=1S/C9H6N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H,12,13)" 
E1T InChIKey         InChI                1.03  SNLMOXFUCILIPL-UHFFFAOYSA-N                                            
E1T SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2cccnc2n1"                                                 
E1T SMILES           CACTVS               3.385 "OC(=O)c1ccc2cccnc2n1"                                                 
E1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ccc(nc2nc1)C(=O)O"                                               
E1T SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2ccc(nc2nc1)C(=O)O"                                               
# 
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 
E1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,8-naphthyridine-2-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 
E1T "Create component" 2018-02-09 EBI  
E1T "Initial release"  2018-06-06 RCSB 
# 
