data_JV1
#

_chem_comp.id                                   JV1
_chem_comp.name                                 "(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H11 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-09
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       297.262
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JV1
_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       6SSZ
_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
JV1  C1   C1   C   0  1  N  N  N  18.104  -41.233  5.709  -1.181  -0.808  -0.020  C1   JV1   1  
JV1  C2   C2   C   0  1  Y  N  N  17.181  -41.755  6.757  -2.390   0.045  -0.009  C2   JV1   2  
JV1  C3   C3   C   0  1  Y  N  N  16.496  -42.931  6.441  -3.659  -0.536   0.005  C3   JV1   3  
JV1  C4   C4   C   0  1  Y  N  N  15.615  -43.503  7.367  -4.782   0.265   0.015  C4   JV1   4  
JV1  C5   C5   C   0  1  Y  N  N  15.455  -42.857  8.611  -4.652   1.642   0.011  C5   JV1   5  
JV1  C6   C6   C   0  1  Y  N  N  16.158  -41.675  8.930  -3.398   2.226  -0.003  C6   JV1   6  
JV1  C7   C7   C   0  1  Y  N  N  17.046  -41.127  8.006  -2.267   1.436  -0.008  C7   JV1   7  
JV1  N8   N1   N   1  1  N  N  N  14.918  -44.697  7.039  -6.128  -0.351   0.030  N8   JV1   8  
JV1  O9   O1   O   0  1  N  N  N  15.077  -45.862  7.811  -6.243  -1.563   0.032  O9   JV1   9  
JV1  O10  O2   O  -1  1  N  N  N  14.179  -44.740  6.060  -7.120   0.356   0.038  O10  JV1  10  
JV1  C11  C8   C   0  1  N  N  N  17.630  -40.268  4.692   0.105  -0.213  -0.028  C11  JV1  11  
JV1  C12  C9   C   0  1  N  N  N  17.617  -38.973  4.986   1.211  -0.993  -0.038  C12  JV1  12  
JV1  C13  C10  C   0  1  Y  N  N  17.196  -37.994  3.976   2.544  -0.378  -0.047  C13  JV1  13  
JV1  C14  C11  C   0  1  Y  N  N  18.092  -37.702  2.923   2.674   1.016  -0.039  C14  JV1  14  
JV1  C15  C12  C   0  1  Y  N  N  17.757  -36.774  1.930   3.926   1.590  -0.042  C15  JV1  15  
JV1  C16  C13  C   0  1  Y  N  N  16.494  -36.186  2.029   5.062   0.792  -0.052  C16  JV1  16  
JV1  C17  C14  C   0  1  Y  N  N  15.627  -36.458  3.066   4.940  -0.599  -0.060  C17  JV1  17  
JV1  C18  C15  C   0  1  Y  N  N  15.942  -37.375  4.081   3.690  -1.183  -0.057  C18  JV1  18  
JV1  O19  O3   O   0  1  N  N  N  19.260  -41.623  5.701  -1.292  -2.020  -0.016  O19  JV1  19  
JV1  O20  O4   O   0  1  N  N  N  14.489  -35.711  2.882   6.192  -1.145  -0.069  O20  JV1  20  
JV1  O21  O5   O   0  1  N  N  N  15.929  -35.278  1.176   6.388   1.112  -0.058  O21  JV1  21  
JV1  C22  C16  C   0  1  N  N  N  14.612  -34.951  1.659   7.075  -0.087   0.345  C22  JV1  22  
JV1  H1   H1   H   0  1  N  N  N  16.646  -43.400  5.480  -3.761  -1.612   0.007  H1   JV1  23  
JV1  H2   H2   H   0  1  N  N  N  14.777  -43.278  9.339  -5.535   2.265   0.019  H2   JV1  24  
JV1  H3   H3   H   0  1  N  N  N  16.008  -41.197  9.887  -3.303   3.302  -0.006  H3   JV1  25  
JV1  H4   H4   H   0  1  N  N  N  17.616  -40.241  8.245  -1.288   1.893  -0.014  H4   JV1  26  
JV1  H5   H5   H   0  1  N  N  N  17.299  -40.612  3.723   0.204   0.862  -0.027  H5   JV1  27  
JV1  H6   H6   H   0  1  N  N  N  17.916  -38.640  5.969   1.112  -2.069  -0.039  H6   JV1  28  
JV1  H7   H7   H   0  1  N  N  N  19.049  -38.202  2.884   1.793   1.641  -0.032  H7   JV1  29  
JV1  H8   H8   H   0  1  N  N  N  18.439  -36.526  1.130   4.024   2.666  -0.036  H8   JV1  30  
JV1  H9   H9   H   0  1  N  N  N  15.262  -37.590  4.892   3.595  -2.259  -0.058  H9   JV1  31  
JV1  H10  H10  H   0  1  N  N  N  14.525  -33.873  1.858   7.213  -0.105   1.426  H10  JV1  32  
JV1  H12  H12  H   0  1  N  N  N  13.843  -35.252  0.932   8.035  -0.168  -0.165  H12  JV1  33  
#   #
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
JV1  O21  C22  SING  N  N   1  
JV1  O21  C16  SING  N  N   2  
JV1  C22  O20  SING  N  N   3  
JV1  C15  C16  DOUB  Y  N   4  
JV1  C15  C14  SING  Y  N   5  
JV1  C16  C17  SING  Y  N   6  
JV1  O20  C17  SING  N  N   7  
JV1  C14  C13  DOUB  Y  N   8  
JV1  C17  C18  DOUB  Y  N   9  
JV1  C13  C18  SING  Y  N  10  
JV1  C13  C12  SING  N  N  11  
JV1  C11  C12  DOUB  N  E  12  
JV1  C11  C1   SING  N  N  13  
JV1  O19  C1   DOUB  N  N  14  
JV1  C1   C2   SING  N  N  15  
JV1  O10  N8   SING  N  N  16  
JV1  C3   C2   DOUB  Y  N  17  
JV1  C3   C4   SING  Y  N  18  
JV1  C2   C7   SING  Y  N  19  
JV1  N8   C4   SING  N  N  20  
JV1  N8   O9   DOUB  N  N  21  
JV1  C4   C5   DOUB  Y  N  22  
JV1  C7   C6   DOUB  Y  N  23  
JV1  C5   C6   SING  Y  N  24  
JV1  C3   H1   SING  N  N  25  
JV1  C5   H2   SING  N  N  26  
JV1  C6   H3   SING  N  N  27  
JV1  C7   H4   SING  N  N  28  
JV1  C11  H5   SING  N  N  29  
JV1  C12  H6   SING  N  N  30  
JV1  C14  H7   SING  N  N  31  
JV1  C15  H8   SING  N  N  32  
JV1  C18  H9   SING  N  N  33  
JV1  C22  H10  SING  N  N  34  
JV1  C22  H12  SING  N  N  35  
#   #
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
JV1  InChI             InChI                 1.03   "InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+"  
JV1  InChIKey          InChI                 1.03   MALGARLLWBWYQV-GQCTYLIASA-N  
JV1  SMILES_CANONICAL  CACTVS                3.385  "[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2"  
JV1  SMILES            CACTVS                3.385  "[O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2"  
JV1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3"  
JV1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3"  
#
_pdbx_chem_comp_identifier.comp_id          JV1
_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       "(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JV1  "Create component"  2019-09-09  EBI   
JV1  "Initial release"   2019-12-04  RCSB  
##
