data_6QN
# 
_chem_comp.id                                    6QN 
_chem_comp.name                                  "~{N}-ethyl-4-oxidanyl-2-oxidanylidene-1~{H}-1,7-naphthyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-24 
_chem_comp.pdbx_modified_date                    2016-08-05 
_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                        233.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QN 
_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        5K4L 
_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 
6QN C4  C1  C 0 1 N N N 190.084 2.501  -19.018 -1.934 -0.662 -0.069 C4  6QN 1  
6QN C6  C2  C 0 1 N N N 189.392 1.740  -17.949 -0.555 -0.158 -0.045 C6  6QN 2  
6QN C7  C3  C 0 1 N N N 189.028 2.417  -16.787 0.522  -1.045 -0.004 C7  6QN 3  
6QN C8  C4  C 0 1 Y N N 188.359 1.729  -15.701 1.878  -0.485 0.018  C8  6QN 4  
6QN C9  C5  C 0 1 Y N N 187.955 2.362  -14.528 3.009  -1.308 0.058  C9  6QN 5  
6QN C10 C6  C 0 1 Y N N 187.305 1.614  -13.561 4.254  -0.717 0.076  C10 6QN 6  
6QN C12 C7  C 0 1 Y N N 187.453 -0.282 -14.810 3.356  1.413  0.018  C12 6QN 7  
6QN C13 C8  C 0 1 Y N N 188.101 0.355  -15.861 2.057  0.909  -0.003 C13 6QN 8  
6QN N3  N1  N 0 1 N N N 190.417 1.808  -20.110 -2.968 0.199  0.013  N3  6QN 9  
6QN C1  C9  C 0 1 N N N 190.336 2.726  -22.378 -5.314 0.868  0.177  C1  6QN 10 
6QN C2  C10 C 0 1 N N N 191.194 2.384  -21.205 -4.340 -0.308 0.094  C2  6QN 11 
6QN O5  O1  O 0 1 N N N 190.333 3.699  -18.886 -2.144 -1.856 -0.167 O5  6QN 12 
6QN N11 N2  N 0 1 Y N N 187.046 0.311  -13.682 4.387  0.597  0.056  N11 6QN 13 
6QN N14 N3  N 0 1 N N N 188.485 -0.272 -17.043 0.969  1.754  -0.044 N14 6QN 14 
6QN C16 C11 C 0 1 N N N 189.105 0.331  -18.084 -0.289 1.281  -0.070 C16 6QN 15 
6QN O17 O2  O 0 1 N N N 189.388 -0.329 -19.082 -1.223 2.062  -0.111 O17 6QN 16 
6QN O18 O3  O 0 1 N N N 189.270 3.713  -16.583 0.322  -2.379 0.016  O18 6QN 17 
6QN H25 H1  H 0 1 N N N 188.145 3.414  -14.376 2.909  -2.384 0.075  H25 6QN 18 
6QN H26 H2  H 0 1 N N N 186.990 2.114  -12.657 5.137  -1.339 0.108  H26 6QN 19 
6QN H27 H3  H 0 1 N N N 187.263 -1.340 -14.912 3.518  2.481  0.002  H27 6QN 20 
6QN H24 H4  H 0 1 N N N 190.122 0.855  -20.181 -2.803 1.155  0.017  H24 6QN 21 
6QN H19 H5  H 0 1 N N N 190.959 3.155  -23.176 -5.093 1.462  1.064  H19 6QN 22 
6QN H20 H6  H 0 1 N N N 189.842 1.816  -22.748 -5.209 1.490  -0.712 H20 6QN 23 
6QN H21 H7  H 0 1 N N N 189.574 3.459  -22.074 -6.335 0.491  0.238  H21 6QN 24 
6QN H23 H8  H 0 1 N N N 191.955 1.656  -21.522 -4.561 -0.902 -0.793 H23 6QN 25 
6QN H22 H9  H 0 1 N N N 191.688 3.299  -20.847 -4.445 -0.930 0.983  H22 6QN 26 
6QN H15 H10 H 0 1 N N N 188.286 -1.248 -17.130 1.114  2.713  -0.058 H15 6QN 27 
6QN H28 H11 H 0 1 N N N 189.715 4.076  -17.340 -0.603 -2.640 -0.086 H28 6QN 28 
# 
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 
6QN C1  C2  SING N N 1  
6QN C2  N3  SING N N 2  
6QN N3  C4  SING N N 3  
6QN O17 C16 DOUB N N 4  
6QN C4  O5  DOUB N N 5  
6QN C4  C6  SING N N 6  
6QN C16 C6  SING N N 7  
6QN C16 N14 SING N N 8  
6QN C6  C7  DOUB N N 9  
6QN N14 C13 SING N N 10 
6QN C7  O18 SING N N 11 
6QN C7  C8  SING N N 12 
6QN C13 C8  DOUB Y N 13 
6QN C13 C12 SING Y N 14 
6QN C8  C9  SING Y N 15 
6QN C12 N11 DOUB Y N 16 
6QN C9  C10 DOUB Y N 17 
6QN N11 C10 SING Y N 18 
6QN C9  H25 SING N N 19 
6QN C10 H26 SING N N 20 
6QN C12 H27 SING N N 21 
6QN N3  H24 SING N N 22 
6QN C1  H19 SING N N 23 
6QN C1  H20 SING N N 24 
6QN C1  H21 SING N N 25 
6QN C2  H23 SING N N 26 
6QN C2  H22 SING N N 27 
6QN N14 H15 SING N N 28 
6QN O18 H28 SING N N 29 
# 
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 
6QN InChI            InChI                1.03  "InChI=1S/C11H11N3O3/c1-2-13-10(16)8-9(15)6-3-4-12-5-7(6)14-11(8)17/h3-5H,2H2,1H3,(H,13,16)(H2,14,15,17)" 
6QN InChIKey         InChI                1.03  RTMUDFJHLBNEDM-UHFFFAOYSA-N                                                                               
6QN SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)C1=C(O)c2ccncc2NC1=O"                                                                            
6QN SMILES           CACTVS               3.385 "CCNC(=O)C1=C(O)c2ccncc2NC1=O"                                                                            
6QN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCNC(=O)C1=C(c2ccncc2NC1=O)O"                                                                            
6QN SMILES           "OpenEye OEToolkits" 2.0.5 "CCNC(=O)C1=C(c2ccncc2NC1=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 
6QN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-ethyl-4-oxidanyl-2-oxidanylidene-1~{H}-1,7-naphthyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6QN "Create component"   2016-05-24 RCSB 
6QN "Other modification" 2016-06-02 RCSB 
6QN "Initial release"    2016-08-10 RCSB 
# 
