data_2MN
# 
_chem_comp.id                                    2MN 
_chem_comp.name                                  2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-16 
_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                        171.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2MN 
_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        1W3R 
_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 
2MN OHD  OHD  O 0  1 N N N -10.197 14.913 2.573  2.859  -2.123 -0.215 OHD  2MN 1  
2MN CB6  CB6  C 0  1 N N N -11.331 15.406 2.077  1.905  -1.133 -0.603 CB6  2MN 2  
2MN CB5  CB5  C 0  1 N N N -11.532 16.648 2.087  1.266  -0.524 0.646  CB5  2MN 3  
2MN NC1  NC1  N 0  1 Y N N -10.613 17.491 1.756  0.288  0.492  0.249  NC1  2MN 4  
2MN CC3  CC3  C 0  1 Y N N -10.043 17.597 0.561  0.528  1.808  0.068  CC3  2MN 5  
2MN CA5  CA5  C 0  1 N N N -10.167 16.950 -0.761 1.862  2.489  0.238  CA5  2MN 6  
2MN NC4  NC4  N 0  1 Y N N -9.102  18.569 0.568  -0.585 2.392  -0.284 NC4  2MN 7  
2MN CC5  CC5  C 0  1 Y N N -9.084  19.077 1.819  -1.566 1.480  -0.334 CC5  2MN 8  
2MN CC2  CC2  C 0  1 Y N N -10.040 18.390 2.560  -1.042 0.285  -0.001 CC2  2MN 9  
2MN NO   NO   N 1  1 N N N -10.290 18.644 3.875  -1.764 -1.005 0.075  NO   2MN 10 
2MN OB   OB   O 0  1 N N N -11.143 17.992 4.455  -2.955 -1.052 -0.179 OB   2MN 11 
2MN OA   OA   O -1 1 N N N -9.658  19.519 4.463  -1.168 -2.019 0.392  OA   2MN 12 
2MN HHD  HHD  H 0  1 N N N -10.045 13.975 2.565  3.238  -2.481 -1.030 HHD  2MN 13 
2MN HB6  HB6  H 0  1 N N N -12.187 14.906 2.587  2.406  -0.350 -1.173 HB6  2MN 14 
2MN H6   H6   H 0  1 N N N -11.449 15.037 1.031  1.133  -1.593 -1.219 H6   2MN 15 
2MN HB5  HB5  H 0  1 N N N -12.426 16.853 1.453  0.765  -1.307 1.216  HB5  2MN 16 
2MN H5   H5   H 0  1 N N N -11.898 16.925 3.103  2.038  -0.063 1.262  H5   2MN 17 
2MN HA51 1HA5 H 0  0 N N N -9.689  17.039 -1.764 1.966  2.833  1.267  HA51 2MN 18 
2MN HA52 2HA5 H 0  0 N N N -11.250 17.072 -0.994 2.661  1.785  0.008  HA52 2MN 19 
2MN HA53 3HA5 H 0  0 N N N -10.033 15.870 -0.520 1.923  3.342  -0.438 HA53 2MN 20 
2MN HC5  HC5  H 0  1 N N N -8.432  19.887 2.186  -2.597 1.670  -0.596 HC5  2MN 21 
# 
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 
2MN OHD CB6  SING N N 1  
2MN OHD HHD  SING N N 2  
2MN CB6 CB5  SING N N 3  
2MN CB6 HB6  SING N N 4  
2MN CB6 H6   SING N N 5  
2MN CB5 NC1  SING N N 6  
2MN CB5 HB5  SING N N 7  
2MN CB5 H5   SING N N 8  
2MN NC1 CC3  SING Y N 9  
2MN NC1 CC2  SING Y N 10 
2MN CC3 CA5  SING N N 11 
2MN CC3 NC4  DOUB Y N 12 
2MN CA5 HA51 SING N N 13 
2MN CA5 HA52 SING N N 14 
2MN CA5 HA53 SING N N 15 
2MN NC4 CC5  SING Y N 16 
2MN CC5 CC2  DOUB Y N 17 
2MN CC5 HC5  SING N N 18 
2MN CC2 NO   SING N N 19 
2MN NO  OB   DOUB N N 20 
2MN NO  OA   SING N N 21 
# 
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 
2MN SMILES           ACDLabs              10.04 [O-][N+](=O)c1cnc(n1CCO)C                                       
2MN InChI            InChI                1.02b InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 
2MN InChIKey         InChI                1.02b VAOCPAMSLUNLGC-UHFFFAOYAG                                       
2MN SMILES_CANONICAL CACTVS               3.341 Cc1ncc(n1CCO)[N+]([O-])=O                                       
2MN SMILES           CACTVS               3.341 Cc1ncc(n1CCO)[N+]([O-])=O                                       
2MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ncc(n1CCO)[N+](=O)[O-]                                       
2MN SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ncc(n1CCO)[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 
2MN "SYSTEMATIC NAME" ACDLabs              10.04 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol 
2MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol    
# 
