data_NCR
# 
_chem_comp.id                                    NCR 
_chem_comp.name                                  2-NITRO-P-CRESOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        153.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCR 
_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        1AHV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
NCR C1  C1  C 0  1 Y N N 100.001 31.075 40.717 -0.378 -0.001 2.013  C1  NCR 1  
NCR C2  C2  C 0  1 Y N N 100.781 31.309 41.842 -0.987 -0.008 0.793  C2  NCR 2  
NCR C3  C3  C 0  1 Y N N 100.311 32.180 42.817 -0.210 0.006  -0.380 C3  NCR 3  
NCR C4  C4  C 0  1 Y N N 99.073  32.793 42.668 1.198  0.016  -0.279 C4  NCR 4  
NCR C5  C5  C 0  1 Y N N 98.291  32.561 41.547 1.791  0.017  0.974  C5  NCR 5  
NCR C6  C6  C 0  1 Y N N 98.760  31.697 40.568 1.007  0.008  2.110  C6  NCR 6  
NCR C7  C7  C 0  1 N N N 100.508 30.139 39.654 -1.215 -0.011 3.266  C7  NCR 7  
NCR N3  N3  N 1  1 N N N 101.061 32.475 44.035 -0.802 0.005  -1.582 N3  NCR 8  
NCR O1N O1N O -1 1 N N N 102.137 31.873 44.294 -0.124 0.012  -2.594 O1N NCR 9  
NCR O2N O2N O 0  1 N N N 100.697 33.362 44.840 -2.017 -0.003 -1.663 O2N NCR 10 
NCR O4  O4  O 0  1 N N N 98.595  33.628 43.595 1.963  0.024  -1.396 O4  NCR 11 
NCR H2  H2  H 0  1 N N N 101.758 30.811 41.959 -2.065 -0.016 0.727  H2  NCR 12 
NCR H5  H5  H 0  1 N N N 97.311  33.055 41.435 2.868  0.025  1.062  H5  NCR 13 
NCR H6  H6  H 0  1 N N N 98.146  31.504 39.671 1.475  0.009  3.084  H6  NCR 14 
NCR H71 1H7 H 0  1 N N N 99.881  29.951 38.750 -1.424 1.013  3.572  H71 NCR 15 
NCR H72 2H7 H 0  1 N N N 101.516 30.483 39.325 -2.153 -0.531 3.073  H72 NCR 16 
NCR H73 3H7 H 0  1 N N N 100.755 29.160 40.127 -0.672 -0.524 4.061  H73 NCR 17 
NCR HO4 HO4 H 0  1 N N N 97.748  34.047 43.493 2.127  -0.899 -1.629 HO4 NCR 18 
# 
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 
NCR C1 C2  DOUB Y N 1  
NCR C1 C6  SING Y N 2  
NCR C1 C7  SING N N 3  
NCR C2 C3  SING Y N 4  
NCR C2 H2  SING N N 5  
NCR C3 C4  DOUB Y N 6  
NCR C3 N3  SING N N 7  
NCR C4 C5  SING Y N 8  
NCR C4 O4  SING N N 9  
NCR C5 C6  DOUB Y N 10 
NCR C5 H5  SING N N 11 
NCR C6 H6  SING N N 12 
NCR C7 H71 SING N N 13 
NCR C7 H72 SING N N 14 
NCR C7 H73 SING N N 15 
NCR N3 O1N SING N N 16 
NCR N3 O2N DOUB N N 17 
NCR O4 HO4 SING N N 18 
# 
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 
NCR SMILES           ACDLabs              10.04 O=[N+]([O-])c1cc(ccc1O)C                               
NCR InChI            InChI                1.02b InChI=1/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 
NCR InChIKey         InChI                1.02b SYDNSSSQVSOXTN-UHFFFAOYAL                              
NCR SMILES_CANONICAL CACTVS               3.341 Cc1ccc(O)c(c1)[N+]([O-])=O                             
NCR SMILES           CACTVS               3.341 Cc1ccc(O)c(c1)[N+]([O-])=O                             
NCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)[N+](=O)[O-])O                             
NCR SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)[N+](=O)[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 
NCR "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-2-nitrophenol  
NCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-2-nitro-phenol 
# 
