data_6FX
#

_chem_comp.id                                   6FX
_chem_comp.name                                 "methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H10 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nicotinate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-11
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       270.240
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6FX
_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       5B5G
_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
6FX  C10  C1   C  0  1  N  N  N  13.803  -28.669   6.628   4.453  -0.511  -0.001  C10  6FX   1  
6FX  C11  C2   C  0  1  N  N  N  14.040  -26.281   6.991   4.818   1.822   0.002  C11  6FX   2  
6FX  O3   O1   O  0  1  N  N  N  18.661  -27.711  -1.540  -3.870   1.880  -0.001  O3   6FX   3  
6FX  C13  C3   C  0  1  N  N  N  18.189  -27.321  -0.486  -4.084   0.685   0.001  C13  6FX   4  
6FX  O4   O2   O  0  1  N  N  N  18.088  -25.919  -0.240  -5.352   0.228   0.001  O4   6FX   5  
6FX  C14  C4   C  0  1  N  N  N  18.808  -25.025  -1.076  -6.410   1.222   0.001  C14  6FX   6  
6FX  C5   C5   C  0  1  Y  N  N  17.696  -28.296   0.476  -2.955  -0.268   0.001  C5   6FX   7  
6FX  C1   C6   C  0  1  Y  N  N  17.915  -29.630   0.169  -3.191  -1.645  -0.003  C1   6FX   8  
6FX  C4   C7   C  0  1  Y  N  N  17.011  -27.893   1.563  -1.636   0.194   0.001  C4   6FX   9  
6FX  C3   C8   C  0  1  Y  N  N  16.571  -28.935   2.369  -0.606  -0.750   0.001  C3   6FX  10  
6FX  C2   C9   C  0  1  Y  N  N  16.782  -30.427   2.113  -0.933  -2.109   0.003  C2   6FX  11  
6FX  N1   N1   N  0  1  Y  N  N  17.520  -30.691   0.888  -2.190  -2.502  -0.003  N1   6FX  12  
6FX  C6   C10  C  0  1  Y  N  N  15.850  -28.526   3.593   0.807  -0.319  -0.000  C6   6FX  13  
6FX  O1   O3   O  0  1  Y  N  N  15.789  -27.210   4.031   1.229   0.962  -0.002  O1   6FX  14  
6FX  C9   C11  C  0  1  Y  N  N  15.076  -27.101   5.139   2.570   1.025  -0.002  C9   6FX  15  
6FX  C12  C12  C  0  1  N  N  N  14.830  -25.907   5.829   3.495   2.086  -0.004  C12  6FX  16  
6FX  N2   N2   N  0  1  N  N  N  13.559  -27.527   7.328   5.293   0.544   0.003  N2   6FX  17  
6FX  O2   O4   O  0  1  N  N  N  13.353  -29.860   6.992   4.894  -1.648   0.000  O2   6FX  18  
6FX  C8   C13  C  0  1  Y  N  N  14.609  -28.419   5.479   3.057  -0.289  -0.000  C8   6FX  19  
6FX  C7   C14  C  0  1  Y  N  N  15.127  -29.317   4.510   1.879  -1.151   0.001  C7   6FX  20  
6FX  H1   H1   H  0  1  N  N  N  13.800  -25.481   7.676   5.519   2.644   0.005  H1   6FX  21  
6FX  H2   H2   H  0  1  N  N  N  18.622  -23.990  -0.753  -6.323   1.846   0.890  H2   6FX  22  
6FX  H3   H3   H  0  1  N  N  N  19.884  -25.243  -1.005  -6.324   1.844  -0.890  H3   6FX  23  
6FX  H4   H4   H  0  1  N  N  N  18.476  -25.149  -2.117  -7.378   0.721   0.002  H4   6FX  24  
6FX  H5   H5   H  0  1  N  N  N  18.459  -29.836  -0.741  -4.206  -2.012  -0.007  H5   6FX  25  
6FX  H6   H6   H  0  1  N  N  N  16.821  -26.854   1.788  -1.419   1.252  -0.001  H6   6FX  26  
6FX  H7   H7   H  0  1  N  N  N  16.421  -31.203   2.772  -0.144  -2.846   0.003  H7   6FX  27  
6FX  H8   H8   H  0  1  N  N  N  15.159  -24.915   5.555   3.147   3.108  -0.005  H8   6FX  28  
6FX  H10  H10  H  0  1  N  N  N  14.995  -30.388   4.481   1.864  -2.230   0.002  H10  6FX  29  
6FX  H9   H9   H  0  1  N  N  N  12.989  -27.598   8.147   6.250   0.391   0.007  H9   6FX  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
6FX  O3   C13  DOUB  N  N   1  
6FX  C14  O4   SING  N  N   2  
6FX  C13  O4   SING  N  N   3  
6FX  C13  C5   SING  N  N   4  
6FX  C1   C5   DOUB  Y  N   5  
6FX  C1   N1   SING  Y  N   6  
6FX  C5   C4   SING  Y  N   7  
6FX  N1   C2   DOUB  Y  N   8  
6FX  C4   C3   DOUB  Y  N   9  
6FX  C2   C3   SING  Y  N  10  
6FX  C3   C6   SING  N  N  11  
6FX  C6   O1   SING  Y  N  12  
6FX  C6   C7   DOUB  Y  N  13  
6FX  O1   C9   SING  Y  N  14  
6FX  C7   C8   SING  Y  N  15  
6FX  C9   C8   DOUB  Y  N  16  
6FX  C9   C12  SING  N  N  17  
6FX  C8   C10  SING  N  N  18  
6FX  C12  C11  DOUB  N  N  19  
6FX  C10  O2   DOUB  N  N  20  
6FX  C10  N2   SING  N  N  21  
6FX  C11  N2   SING  N  N  22  
6FX  C11  H1   SING  N  N  23  
6FX  C14  H2   SING  N  N  24  
6FX  C14  H3   SING  N  N  25  
6FX  C14  H4   SING  N  N  26  
6FX  C1   H5   SING  N  N  27  
6FX  C4   H6   SING  N  N  28  
6FX  C2   H7   SING  N  N  29  
6FX  C12  H8   SING  N  N  30  
6FX  C7   H10  SING  N  N  31  
6FX  N2   H9   SING  N  N  32  
#   #
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
6FX  InChI             InChI                 1.03   "InChI=1S/C14H10N2O4/c1-19-14(18)9-4-8(6-15-7-9)12-5-10-11(20-12)2-3-16-13(10)17/h2-7H,1H3,(H,16,17)"  
6FX  InChIKey          InChI                 1.03   CKTWBGKZILYBCF-UHFFFAOYSA-N  
6FX  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2"  
6FX  SMILES            CACTVS                3.385  "COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2"  
6FX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "COC(=O)c1cc(cnc1)c2cc3c(o2)C=CNC3=O"  
6FX  SMILES            "OpenEye OEToolkits"  2.0.4  "COC(=O)c1cc(cnc1)c2cc3c(o2)C=CNC3=O"  
#
_pdbx_chem_comp_identifier.comp_id          6FX
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-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
6FX  "Create component"  2016-05-11  PDBJ  
6FX  "Initial release"   2017-03-01  RCSB  
6FX  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6FX
_pdbx_chem_comp_synonyms.name        "methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nicotinate"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
