data_3NT
# 
_chem_comp.id                                    3NT 
_chem_comp.name                                  3-NITROTOLUENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        137.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3NT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BMR 
_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 
3NT C1   C1   C 0  1 Y N N 53.554 66.644 2.811  1.814  -0.457 0.001  C1   3NT 1  
3NT C2   C2   C 0  1 Y N N 53.317 66.610 1.437  0.484  -0.832 -0.004 C2   3NT 2  
3NT C3   C3   C 0  1 Y N N 53.103 65.391 0.792  -0.506 0.133  0.000  C3   3NT 3  
3NT C4   C4   C 0  1 Y N N 53.127 64.204 1.533  -0.166 1.473  0.000  C4   3NT 4  
3NT C5   C5   C 0  1 Y N N 53.364 64.237 2.909  1.165  1.848  0.000  C5   3NT 5  
3NT C6   C6   C 0  1 Y N N 53.580 65.460 3.549  2.155  0.883  0.000  C6   3NT 6  
3NT C7   C7   C 0  1 N N N 53.791 67.965 3.495  2.893  -1.509 0.001  C7   3NT 7  
3NT N3   N3   N 1  1 N N N 52.869 65.402 -0.548 -1.931 -0.268 0.000  N3   3NT 8  
3NT O1N  O1N  O 0  1 N N N 52.507 66.470 -1.082 -2.803 0.582  0.001  O1N  3NT 9  
3NT O2N  O2N  O -1 1 N N N 53.014 64.386 -1.257 -2.231 -1.448 0.000  O2N  3NT 10 
3NT H2   H2   H 0  1 N N N 53.299 67.549 0.859  0.217  -1.878 -0.004 H2   3NT 11 
3NT H4   H4   H 0  1 N N N 52.958 63.238 1.028  -0.939 2.227  0.001  H4   3NT 12 
3NT H5   H5   H 0  1 N N N 53.381 63.299 3.489  1.431  2.894  0.000  H5   3NT 13 
3NT H6   H6   H 0  1 N N N 53.771 65.490 4.635  3.194  1.176  0.000  H6   3NT 14 
3NT H7C1 1H7C H 0  0 N N N 53.980 67.992 4.593  3.153  -1.762 1.029  H7C1 3NT 15 
3NT H7C2 2H7C H 0  0 N N N 52.935 68.641 3.266  2.532  -2.400 -0.512 H7C2 3NT 16 
3NT H7C3 3H7C H 0  0 N N N 54.630 68.487 2.978  3.774  -1.125 -0.513 H7C3 3NT 17 
# 
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 
3NT C1 C2   DOUB Y N 1  
3NT C1 C6   SING Y N 2  
3NT C1 C7   SING N N 3  
3NT C2 C3   SING Y N 4  
3NT C2 H2   SING N N 5  
3NT C3 C4   DOUB Y N 6  
3NT C3 N3   SING N N 7  
3NT C4 C5   SING Y N 8  
3NT C4 H4   SING N N 9  
3NT C5 C6   DOUB Y N 10 
3NT C5 H5   SING N N 11 
3NT C6 H6   SING N N 12 
3NT C7 H7C1 SING N N 13 
3NT C7 H7C2 SING N N 14 
3NT C7 H7C3 SING N N 15 
3NT N3 O1N  DOUB N N 16 
3NT N3 O2N  SING N N 17 
# 
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 
3NT SMILES           ACDLabs              10.04 O=[N+]([O-])c1cccc(c1)C                           
3NT InChI            InChI                1.02b InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 
3NT InChIKey         InChI                1.02b QZYHIOPPLUPUJF-UHFFFAOYAJ                         
3NT SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)[N+]([O-])=O                           
3NT SMILES           CACTVS               3.341 Cc1cccc(c1)[N+]([O-])=O                           
3NT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)[N+](=O)[O-]                           
3NT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)[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 
3NT "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-3-nitrobenzene  
3NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methyl-3-nitro-benzene 
# 
