data_E6I
#

_chem_comp.id                                   E6I
_chem_comp.name                                 "ethyl 4-bromanyl-5-nitro-furan-2-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H6 Br N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-04-18
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       264.030
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6I
_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       7XIT
_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
E6I  CAB   C1   C    0  1  Y  N  N  13.243  -12.865  -15.642  -0.594  -0.878   0.001  CAB   E6I   1  
E6I  CAC   C2   C    0  1  Y  N  N  13.399  -13.623  -16.740  -1.015   0.407   0.000  CAC   E6I   2  
E6I  CAD   C3   C    0  1  Y  N  N  12.983  -14.872  -16.552   0.131   1.217  -0.000  CAD   E6I   3  
E6I  CAE   C4   C    0  1  Y  N  N  12.584  -15.040  -15.290   1.207   0.375   0.000  CAE   E6I   4  
E6I  CAJ   C5   C    0  1  N  N  N  12.128  -16.197  -14.795   2.616   0.778   0.000  CAJ   E6I   5  
E6I  CAM   C6   C    0  1  N  N  N  10.925  -17.220  -16.633   4.959   0.312   0.001  CAM   E6I   6  
E6I  CAN   C7   C    0  1  N  N  N   9.568  -17.380  -15.924   5.910  -0.886   0.001  CAN   E6I   7  
E6I  NAF   N1   N    1  1  N  N  N  13.614  -11.564  -15.486  -1.469  -2.072   0.001  NAF   E6I   8  
E6I  OAA   O1   O    0  1  Y  N  N  12.744  -13.852  -14.570   0.746  -0.893  -0.005  OAA   E6I   9  
E6I  OAG   O2   O    0  1  N  N  N  13.393  -10.823  -14.223  -0.978  -3.187  -0.004  OAG   E6I  10  
E6I  OAH   O3   O   -1  1  N  N  N  14.493  -10.912  -16.511  -2.680  -1.939   0.007  OAH   E6I  11  
E6I  OAK   O4   O    0  1  N  N  N  11.674  -16.250  -13.649   2.911   1.958   0.001  OAK   E6I  12  
E6I  OAL   O5   O    0  1  N  N  N  12.011  -17.255  -15.673   3.586  -0.160   0.001  OAL   E6I  13  
E6I  BRAI  BR1  BR   0  0  N  N  N  13.993  -12.998  -18.444  -2.810   1.001  -0.001  BRAI  E6I  14  
E6I  H1    H1   H    0  1  N  N  N  12.970  -15.640  -17.311   0.158   2.297  -0.001  H1    E6I  15  
E6I  H2    H2   H    0  1  N  N  N  11.054  -18.040  -17.355   5.135   0.916   0.891  H2    E6I  16  
E6I  H3    H3   H    0  1  N  N  N  10.944  -16.257  -17.165   5.135   0.917  -0.889  H3    E6I  17  
E6I  H4    H4   H    0  1  N  N  N   8.759  -17.351  -16.669   5.733  -1.490   0.891  H4    E6I  18  
E6I  H5    H5   H    0  1  N  N  N   9.543  -18.343  -15.393   5.734  -1.490  -0.889  H5    E6I  19  
E6I  H6    H6   H    0  1  N  N  N   9.432  -16.560  -15.203   6.941  -0.532   0.001  H6    E6I  20  
#   #
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
E6I  BRAI  CAC  SING  N  N   1  
E6I  CAC   CAD  SING  Y  N   2  
E6I  CAC   CAB  DOUB  Y  N   3  
E6I  CAM   CAN  SING  N  N   4  
E6I  CAM   OAL  SING  N  N   5  
E6I  CAD   CAE  DOUB  Y  N   6  
E6I  OAH   NAF  SING  N  N   7  
E6I  OAL   CAJ  SING  N  N   8  
E6I  CAB   NAF  SING  N  N   9  
E6I  CAB   OAA  SING  Y  N  10  
E6I  NAF   OAG  DOUB  N  N  11  
E6I  CAE   CAJ  SING  N  N  12  
E6I  CAE   OAA  SING  Y  N  13  
E6I  CAJ   OAK  DOUB  N  N  14  
E6I  CAD   H1   SING  N  N  15  
E6I  CAM   H2   SING  N  N  16  
E6I  CAM   H3   SING  N  N  17  
E6I  CAN   H4   SING  N  N  18  
E6I  CAN   H5   SING  N  N  19  
E6I  CAN   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
E6I  InChI             InChI                 1.03   "InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3"  
E6I  InChIKey          InChI                 1.03   ISDYKCYQNXYVMQ-UHFFFAOYSA-N  
E6I  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O"  
E6I  SMILES            CACTVS                3.385  "CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O"  
E6I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br"  
E6I  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br"  
#
_pdbx_chem_comp_identifier.comp_id          E6I
_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       "ethyl 4-bromanyl-5-nitro-furan-2-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
E6I  "Create component"  2022-04-18  PDBJ  
E6I  "Initial release"   2022-04-27  RCSB  
##
