data_6J1
# 
_chem_comp.id                                    6J1 
_chem_comp.name                                  2,6-Dinitro-p-cresol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-25 
_chem_comp.pdbx_modified_date                    2016-09-30 
_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                        198.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6J1 
_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        5L4F 
_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 
6J1 O10  O1 O 0  1 N N N 84.034 -1.619 66.706 3.538  -0.056 -0.004 O10  6J1 1  
6J1 C01  C1 C 0  1 N N N 87.138 -1.356 71.855 0.000  3.650  0.012  C01  6J1 2  
6J1 C02  C2 C 0  1 Y N N 86.746 -0.907 70.481 0.000  2.143  0.005  C02  6J1 3  
6J1 C03  C3 C 0  1 Y N N 87.466 0.094  69.846 -1.198 1.453  0.002  C03  6J1 4  
6J1 C04  C4 C 0  1 Y N N 87.110 0.511  68.567 -1.201 0.072  -0.005 C04  6J1 5  
6J1 C05  C5 C 0  1 Y N N 86.030 -0.055 67.888 0.000  -0.623 -0.008 C05  6J1 6  
6J1 C06  C6 C 0  1 Y N N 85.313 -1.062 68.536 1.201  0.072  -0.004 C06  6J1 7  
6J1 C07  C7 C 0  1 Y N N 85.663 -1.487 69.816 1.198  1.453  -0.003 C07  6J1 8  
6J1 N08  N1 N 1  1 N N N 84.157 -1.715 67.900 2.484  -0.667 -0.007 N08  6J1 9  
6J1 O09  O2 O -1 1 N N N 83.381 -2.315 68.614 2.486  -1.885 -0.013 O09  6J1 10 
6J1 O11  O3 O 0  1 N N N 85.652 0.320  66.646 -0.000 -1.982 -0.009 O11  6J1 11 
6J1 N12  N2 N 1  1 N N N 87.931 1.595  67.942 -2.484 -0.666 -0.008 N12  6J1 12 
6J1 O13  O4 O -1 1 N N N 88.982 1.898  68.459 -3.538 -0.056 -0.005 O13  6J1 13 
6J1 O14  O5 O 0  1 N N N 87.502 2.122  66.943 -2.486 -1.885 -0.014 O14  6J1 14 
6J1 H011 H1 H 0  0 N N N 87.865 -2.178 71.779 -0.000 4.009  1.042  H011 6J1 15 
6J1 H013 H2 H 0  0 N N N 87.591 -0.515 72.400 0.890  4.016  -0.499 H013 6J1 16 
6J1 H012 H3 H 0  0 N N N 86.246 -1.705 72.395 -0.890 4.016  -0.500 H012 6J1 17 
6J1 H031 H4 H 0  0 N N N 88.307 0.552  70.346 -2.133 1.995  0.004  H031 6J1 18 
6J1 H071 H5 H 0  0 N N N 85.094 -2.269 70.297 2.133  1.995  -0.000 H071 6J1 19 
6J1 H111 H6 H 0  0 N N N 84.975 -0.267 66.330 -0.002 -2.376 0.874  H111 6J1 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 
6J1 O11 C05  SING N N 1  
6J1 O10 N08  DOUB N N 2  
6J1 O14 N12  DOUB N N 3  
6J1 C05 C06  DOUB Y N 4  
6J1 C05 C04  SING Y N 5  
6J1 N08 C06  SING N N 6  
6J1 N08 O09  SING N N 7  
6J1 N12 O13  SING N N 8  
6J1 N12 C04  SING N N 9  
6J1 C06 C07  SING Y N 10 
6J1 C04 C03  DOUB Y N 11 
6J1 C07 C02  DOUB Y N 12 
6J1 C03 C02  SING Y N 13 
6J1 C02 C01  SING N N 14 
6J1 C01 H011 SING N N 15 
6J1 C01 H013 SING N N 16 
6J1 C01 H012 SING N N 17 
6J1 C03 H031 SING N N 18 
6J1 C07 H071 SING N N 19 
6J1 O11 H111 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 
6J1 InChI            InChI                1.03  "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3" 
6J1 InChIKey         InChI                1.03  HOYRZHJJAHRMLL-UHFFFAOYSA-N                                          
6J1 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O"                           
6J1 SMILES           CACTVS               3.385 "Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O"                           
6J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]"                           
6J1 SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]"                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
6J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 4-methyl-2,6-dinitro-phenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6J1 "Create component"   2016-05-25 EBI  
6J1 "Other modification" 2016-06-02 RCSB 
6J1 "Initial release"    2016-10-05 RCSB 
# 
