data_N1E
#

_chem_comp.id                                   N1E
_chem_comp.name                                 "methyl quinoline-6-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H9 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-06
_chem_comp.pdbx_modified_date                   2020-08-14
_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                       187.195
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N1E
_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       6TCF
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
N1E  N1   N1   N  0  1  Y  N  N  -12.938   -7.671  89.604   2.990  -1.153  -0.000  N1   N1E   1  
N1E  C4   C1   C  0  1  Y  N  N  -13.448  -10.850  91.283  -0.618  -1.399   0.001  C4   N1E   2  
N1E  C5   C2   C  0  1  Y  N  N  -13.162   -9.537  91.066   0.686  -1.774   0.001  C5   N1E   3  
N1E  C6   C3   C  0  1  Y  N  N  -13.272   -8.984  89.781   1.701  -0.799   0.001  C6   N1E   4  
N1E  C7   C4   C  0  1  Y  N  N  -13.027   -7.193  88.366   3.945  -0.255  -0.001  C7   N1E   5  
N1E  C8   C5   C  0  1  Y  N  N  -13.476   -7.939  87.244   3.668   1.111  -0.001  C8   N1E   6  
N1E  C10  C6   C  0  1  Y  N  N  -13.729   -9.795  88.718   1.349   0.574   0.000  C10  N1E   7  
N1E  C1   C7   C  0  1  N  N  N  -13.133  -15.228  89.941  -4.739  -0.164  -0.001  C1   N1E   8  
N1E  O1   O1   O  0  1  N  N  N  -12.992  -13.825  90.363  -3.357  -0.612  -0.001  O1   N1E   9  
N1E  C2   C8   C  0  1  N  N  N  -14.215  -13.108  90.511  -2.405   0.342   0.000  C2   N1E  10  
N1E  O2   O2   O  0  1  N  N  N  -15.365  -13.545  90.862  -2.721   1.515   0.001  O2   N1E  11  
N1E  C3   C9   C  0  1  Y  N  N  -13.900  -11.674  90.253  -0.979  -0.039   0.001  C3   N1E  12  
N1E  C9   C10  C  0  1  Y  N  N  -13.847   -9.240  87.421   2.372   1.542  -0.000  C9   N1E  13  
N1E  C11  C11  C  0  1  Y  N  N  -14.029  -11.145  88.999  -0.003   0.945   0.001  C11  N1E  14  
N1E  H1   H1   H  0  1  N  N  N  -13.322  -11.262  92.273  -1.390  -2.154  -0.000  H1   N1E  15  
N1E  H2   H2   H  0  1  N  N  N  -12.847   -8.915  91.891   0.945  -2.822   0.000  H2   N1E  16  
N1E  H3   H3   H  0  1  N  N  N  -12.738   -6.165  88.202   4.974  -0.582  -0.002  H3   N1E  17  
N1E  H4   H4   H  0  1  N  N  N  -13.523   -7.484  86.266   4.476   1.827  -0.001  H4   N1E  18  
N1E  H5   H5   H  0  1  N  N  N  -12.137  -15.688  89.857  -5.401  -1.030  -0.002  H5   N1E  19  
N1E  H6   H6   H  0  1  N  N  N  -13.729  -15.777  90.685  -4.926   0.436   0.889  H6   N1E  20  
N1E  H7   H7   H  0  1  N  N  N  -13.639  -15.268  88.965  -4.925   0.437  -0.891  H7   N1E  21  
N1E  H8   H8   H  0  1  N  N  N  -14.220   -9.829  86.596   2.138   2.597   0.001  H8   N1E  22  
N1E  H9   H9   H  0  1  N  N  N  -14.372  -11.781  88.197  -0.281   1.989   0.001  H9   N1E  23  
#   #
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
N1E  C8   C9   DOUB  Y  N   1  
N1E  C8   C7   SING  Y  N   2  
N1E  C9   C10  SING  Y  N   3  
N1E  C7   N1   DOUB  Y  N   4  
N1E  C10  C11  DOUB  Y  N   5  
N1E  C10  C6   SING  Y  N   6  
N1E  C11  C3   SING  Y  N   7  
N1E  N1   C6   SING  Y  N   8  
N1E  C6   C5   DOUB  Y  N   9  
N1E  C1   O1   SING  N  N  10  
N1E  C3   C2   SING  N  N  11  
N1E  C3   C4   DOUB  Y  N  12  
N1E  O1   C2   SING  N  N  13  
N1E  C2   O2   DOUB  N  N  14  
N1E  C5   C4   SING  Y  N  15  
N1E  C4   H1   SING  N  N  16  
N1E  C5   H2   SING  N  N  17  
N1E  C7   H3   SING  N  N  18  
N1E  C8   H4   SING  N  N  19  
N1E  C1   H5   SING  N  N  20  
N1E  C1   H6   SING  N  N  21  
N1E  C1   H7   SING  N  N  22  
N1E  C9   H8   SING  N  N  23  
N1E  C11  H9   SING  N  N  24  
#   #
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
N1E  InChI             InChI                 1.03   "InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3"  
N1E  InChIKey          InChI                 1.03   XSRWQTDEIOHXSL-UHFFFAOYSA-N  
N1E  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1ccc2ncccc2c1"  
N1E  SMILES            CACTVS                3.385  "COC(=O)c1ccc2ncccc2c1"  
N1E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)c1ccc2c(c1)cccn2"  
N1E  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)c1ccc2c(c1)cccn2"  
#
_pdbx_chem_comp_identifier.comp_id          N1E
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "methyl quinoline-6-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
N1E  "Create component"  2019-11-06  PDBE  
N1E  "Initial release"   2020-08-19  RCSB  
##
