data_JO2
#

_chem_comp.id                                   JO2
_chem_comp.name                                 "2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H9 N3 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-13
_chem_comp.pdbx_modified_date                   2019-08-02
_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                       307.216
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JO2
_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       6R0V
_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
JO2  C4   C1   C   0  1  N  N  N  22.961  17.482   -6.535   3.564   0.270   1.285  C4   JO2   1  
JO2  C5   C2   C   0  1  Y  N  N  27.464  21.355   -6.514  -2.032   1.414   0.143  C5   JO2   2  
JO2  C6   C3   C   0  1  Y  N  N  26.844  20.382   -7.305  -1.100   0.399  -0.146  C6   JO2   3  
JO2  C11  C4   C   0  1  Y  N  N  26.911  20.481   -8.696  -1.516  -0.928  -0.173  C11  JO2   4  
JO2  C7   C5   C   0  1  N  N  N  26.235  19.161   -6.678   0.313   0.742  -0.418  C7   JO2   5  
JO2  C8   C6   C   0  1  Y  N  N  28.074  22.453   -7.115  -3.358   1.077   0.402  C8   JO2   6  
JO2  C9   C7   C   0  1  Y  N  N  28.123  22.589   -8.485  -3.753  -0.247   0.371  C9   JO2   7  
JO2  C10  C8   C   0  1  Y  N  N  27.530  21.594   -9.268  -2.838  -1.244   0.082  C10  JO2   8  
JO2  C12  C9   C   0  1  N  N  N  27.437  21.285   -5.018  -1.604   2.829   0.176  C12  JO2   9  
JO2  N1   N1   N   0  1  N  N  N  23.573  15.844   -8.091   4.312  -1.105  -0.436  N1   JO2  10  
JO2  N2   N2   N   0  1  N  N  N  24.991  18.809   -7.048   1.297   0.169   0.303  N2   JO2  11  
JO2  C3   C10  C   0  1  N  N  N  22.519  16.284   -7.323   4.555  -0.783   0.840  C3   JO2  12  
JO2  N3   N3   N   1  1  N  N  N  27.559  21.724  -10.721  -3.276  -2.658   0.051  N3   JO2  13  
JO2  C1   C11  C   0  1  N  N  S  24.485  17.497   -6.716   2.696   0.508   0.032  C1   JO2  14  
JO2  C2   C12  C   0  1  N  N  N  24.737  16.518   -7.842   3.285  -0.438  -0.992  C2   JO2  15  
JO2  O1   O1   O   0  1  N  N  N  21.439  15.732   -7.286   5.430  -1.260   1.530  O1   JO2  16  
JO2  O2   O2   O   0  1  N  N  N  25.777  16.374   -8.470   2.895  -0.572  -2.131  O2   JO2  17  
JO2  O3   O3   O   0  1  N  N  N  26.861  18.502   -5.842   0.587   1.541  -1.292  O3   JO2  18  
JO2  O4   O4   O  -1  1  N  N  N  28.333  22.536  -11.216  -2.473  -3.539  -0.198  O4   JO2  19  
JO2  O5   O5   O   0  1  N  N  N  26.827  21.016  -11.385  -4.439  -2.940   0.275  O5   JO2  20  
JO2  O6   O6   O   0  1  N  N  N  26.324  21.115   -4.487  -0.428   3.111   0.060  O6   JO2  21  
JO2  O7   O7   O   0  1  N  N  N  28.520  21.386   -4.410  -2.518   3.806   0.334  O7   JO2  22  
JO2  H1   H1   H   0  1  N  N  N  22.510  18.402   -6.935   2.954  -0.101   2.109  H1   JO2  23  
JO2  H2   H2   H   0  1  N  N  N  22.693  17.373   -5.474   4.081   1.186   1.573  H2   JO2  24  
JO2  H3   H3   H   0  1  N  N  N  26.490  19.707   -9.321  -0.807  -1.712  -0.394  H3   JO2  25  
JO2  H4   H4   H   0  1  N  N  N  28.519  23.215   -6.493  -4.077   1.850   0.628  H4   JO2  26  
JO2  H5   H5   H   0  1  N  N  N  28.606  23.440   -8.941  -4.782  -0.505   0.573  H5   JO2  27  
JO2  H6   H6   H   0  1  N  N  N  23.496  15.107   -8.762   4.833  -1.764  -0.921  H6   JO2  28  
JO2  H7   H7   H   0  1  N  N  N  24.417  19.454   -7.552   1.078  -0.469   1.000  H7   JO2  29  
JO2  H8   H8   H   0  1  N  N  N  24.960  17.126   -5.796   2.781   1.541  -0.303  H8   JO2  30  
JO2  H9   H9   H   0  1  N  N  N  28.367  21.313   -3.475  -2.190   4.715   0.350  H9   JO2  31  
#   #
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
JO2  O5   N3   DOUB  N  N   1  
JO2  O4   N3   SING  N  N   2  
JO2  N3   C10  SING  N  N   3  
JO2  C10  C11  DOUB  Y  N   4  
JO2  C10  C9   SING  Y  N   5  
JO2  C11  C6   SING  Y  N   6  
JO2  C9   C8   DOUB  Y  N   7  
JO2  O2   C2   DOUB  N  N   8  
JO2  N1   C2   SING  N  N   9  
JO2  N1   C3   SING  N  N  10  
JO2  C2   C1   SING  N  N  11  
JO2  C3   O1   DOUB  N  N  12  
JO2  C3   C4   SING  N  N  13  
JO2  C6   C7   SING  N  N  14  
JO2  C6   C5   DOUB  Y  N  15  
JO2  C8   C5   SING  Y  N  16  
JO2  N2   C1   SING  N  N  17  
JO2  N2   C7   SING  N  N  18  
JO2  C1   C4   SING  N  N  19  
JO2  C7   O3   DOUB  N  N  20  
JO2  C5   C12  SING  N  N  21  
JO2  C12  O6   DOUB  N  N  22  
JO2  C12  O7   SING  N  N  23  
JO2  C4   H1   SING  N  N  24  
JO2  C4   H2   SING  N  N  25  
JO2  C11  H3   SING  N  N  26  
JO2  C8   H4   SING  N  N  27  
JO2  C9   H5   SING  N  N  28  
JO2  N1   H6   SING  N  N  29  
JO2  N2   H7   SING  N  N  30  
JO2  C1   H8   SING  N  N  31  
JO2  O7   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
JO2  InChI             InChI                 1.03   "InChI=1S/C12H9N3O7/c16-9-4-8(11(18)14-9)13-10(17)7-3-5(15(21)22)1-2-6(7)12(19)20/h1-3,8H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t8-/m0/s1"  
JO2  InChIKey          InChI                 1.03   QDQOIENHMXVJIB-QMMMGPOBSA-N  
JO2  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(cc1C(=O)N[C@H]2CC(=O)NC2=O)[N+]([O-])=O"  
JO2  SMILES            CACTVS                3.385  "OC(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+]([O-])=O"  
JO2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1[N+](=O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O"  
JO2  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2=O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JO2
_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       "2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JO2  "Create component"  2019-03-13  EBI   
JO2  "Initial release"   2019-08-07  RCSB  
##
