data_BRS
# 
_chem_comp.id                                    BRS 
_chem_comp.name                                  2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Cl N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DNP-19 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-12-07 
_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                        322.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRS 
_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        1KFY 
_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 
BRS N1   N1   N  1  1 N N N 36.731 -21.951 -50.716 -3.731 1.605  0.899  N1   BRS 1  
BRS O2   O2   O  0  1 N N N 36.029 -21.059 -50.223 -3.619 2.810  0.763  O2   BRS 2  
BRS O3   O3   O  -1 1 N N N 37.918 -21.944 -50.366 -4.682 1.146  1.506  O3   BRS 3  
BRS N4   N4   N  1  1 N N N 37.695 -26.036 -53.622 -2.023 -2.981 0.109  N4   BRS 4  
BRS O5   O5   O  -1 1 N N N 37.333 -26.925 -54.413 -1.185 -3.729 -0.363 O5   BRS 5  
BRS O6   O6   O  0  1 N N N 38.883 -26.025 -53.269 -2.974 -3.439 0.717  O6   BRS 6  
BRS C7   C7   C  0  1 Y N N 37.105 -24.007 -52.212 -2.837 -0.669 0.479  C7   BRS 7  
BRS C8   C8   C  0  1 Y N N 36.707 -25.003 -53.110 -1.885 -1.517 -0.057 C8   BRS 8  
BRS C9   C9   C  0  1 Y N N 35.389 -25.052 -53.542 -0.805 -0.999 -0.747 C9   BRS 9  
BRS C10  C10  C  0  1 Y N N 34.428 -24.123 -53.095 -0.674 0.368  -0.903 C10  BRS 10 
BRS C11  C11  C  0  1 Y N N 34.804 -23.089 -52.175 -1.625 1.220  -0.362 C11  BRS 11 
BRS C12  C12  C  0  1 Y N N 36.185 -23.038 -51.714 -2.711 0.698  0.325  C12  BRS 12 
BRS O13  O13  O  0  1 N N N 33.842 -22.162 -51.728 -1.499 2.565  -0.514 O13  BRS 13 
BRS C14  C14  C  0  1 Y N N 33.529 -22.978 -55.819 2.470  1.692  -0.308 C14  BRS 14 
BRS C15  C15  C  0  1 Y N N 33.021 -24.151 -55.216 1.770  0.651  -0.889 C15  BRS 15 
BRS C16  C16  C  0  1 Y N N 32.553 -25.201 -56.063 2.229  -0.647 -0.764 C16  BRS 16 
BRS C17  C17  C  0  1 Y N N 32.600 -25.065 -57.465 3.393  -0.904 -0.065 C17  BRS 17 
BRS C18  C18  C  0  1 Y N N 33.110 -23.888 -58.039 4.095  0.137  0.517  C18  BRS 18 
BRS C19  C19  C  0  1 Y N N 33.576 -22.842 -57.212 3.632  1.435  0.395  C19  BRS 19 
BRS CL20 CL20 CL 0  0 N N N 33.162 -23.732 -59.798 5.554  -0.186 1.401  CL20 BRS 20 
BRS C21  C21  C  0  1 N N R 32.990 -24.251 -53.643 0.503  0.931  -1.656 C21  BRS 21 
BRS C22  C22  C  0  1 N N N 32.400 -25.581 -53.153 0.587  0.277  -3.036 C22  BRS 22 
BRS HC7  HC7  H  0  1 N N N 38.160 -23.985 -51.892 -3.680 -1.076 1.017  HC7  BRS 23 
BRS HC9  HC9  H  0  1 N N N 35.100 -25.844 -54.254 -0.063 -1.663 -1.165 HC9  BRS 24 
BRS HO13 HO13 H  0  0 N N N 34.091 -21.477 -51.119 -0.993 2.886  0.245  HO13 BRS 25 
BRS HC14 HC14 H  0  0 N N N 33.897 -22.151 -55.189 2.109  2.705  -0.403 HC14 BRS 26 
BRS HC16 HC16 H  0  0 N N N 32.149 -26.131 -55.628 1.681  -1.459 -1.218 HC16 BRS 27 
BRS HC17 HC17 H  0  0 N N N 32.237 -25.880 -58.113 3.754  -1.918 0.030  HC17 BRS 28 
BRS HC19 HC19 H  0  0 N N N 33.978 -21.916 -57.656 4.179  2.248  0.849  HC19 BRS 29 
BRS HC21 HC21 H  0  0 N N N 32.340 -23.425 -53.271 0.379  2.008  -1.771 HC21 BRS 30 
BRS H221 1H22 H  0  0 N N N 32.447 -25.688 -52.044 1.439  0.685  -3.581 H221 BRS 31 
BRS H222 2H22 H  0  0 N N N 31.362 -25.673 -53.549 0.711  -0.800 -2.921 H222 BRS 32 
BRS H223 3H22 H  0  0 N N N 33.039 -26.456 -53.417 -0.329 0.480  -3.591 H223 BRS 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 
BRS N1  O2   DOUB N N 1  
BRS N1  O3   SING N N 2  
BRS N1  C12  SING N N 3  
BRS N4  O5   SING N N 4  
BRS N4  O6   DOUB N N 5  
BRS N4  C8   SING N N 6  
BRS C7  C8   DOUB Y N 7  
BRS C7  C12  SING Y N 8  
BRS C7  HC7  SING N N 9  
BRS C8  C9   SING Y N 10 
BRS C9  C10  DOUB Y N 11 
BRS C9  HC9  SING N N 12 
BRS C10 C11  SING Y N 13 
BRS C10 C21  SING N N 14 
BRS C11 C12  DOUB Y N 15 
BRS C11 O13  SING N N 16 
BRS O13 HO13 SING N N 17 
BRS C14 C15  DOUB Y N 18 
BRS C14 C19  SING Y N 19 
BRS C14 HC14 SING N N 20 
BRS C15 C16  SING Y N 21 
BRS C15 C21  SING N N 22 
BRS C16 C17  DOUB Y N 23 
BRS C16 HC16 SING N N 24 
BRS C17 C18  SING Y N 25 
BRS C17 HC17 SING N N 26 
BRS C18 C19  DOUB Y N 27 
BRS C18 CL20 SING N N 28 
BRS C19 HC19 SING N N 29 
BRS C21 C22  SING N N 30 
BRS C21 HC21 SING N N 31 
BRS C22 H221 SING N N 32 
BRS C22 H222 SING N N 33 
BRS C22 H223 SING N N 34 
# 
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 
BRS SMILES           ACDLabs              10.04 Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C                                                      
BRS InChI            InChI                1.02b InChI=1/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1 
BRS InChIKey         InChI                1.02b MOZUMFSUQQHSCO-MRVPVSSYBD                                                                                  
BRS SMILES_CANONICAL CACTVS               3.341 C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O                                                  
BRS SMILES           CACTVS               3.341 C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O                                                   
BRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]                                                  
BRS SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=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 
BRS "SYSTEMATIC NAME" ACDLabs              10.04 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol  
BRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol 
# 
