data_270
# 
_chem_comp.id                                    270 
_chem_comp.name                                  2H-BENZOIMIDAZOL-2-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ZK-800270 
_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                        133.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     270 
_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        1QA0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
270 N1  N1  N 0 1 N N N 9.320  18.266 19.876 1.195  0.278  1.110  N1  270 1  
270 C1  C1  C 0 1 N N N 8.911  18.547 18.648 0.029  0.395  1.995  C1  270 2  
270 C2  C2  C 0 1 Y N N 9.481  19.449 20.495 0.751  0.128  -0.103 C2  270 3  
270 C3  C3  C 0 1 Y N N 9.895  19.713 21.814 1.423  -0.037 -1.399 C3  270 4  
270 C4  C4  C 0 1 Y N N 10.011 21.077 22.179 0.684  -0.174 -2.519 C4  270 5  
270 C5  C5  C 0 1 Y N N 9.696  22.100 21.261 -0.721 -0.165 -2.505 C5  270 6  
270 C6  C6  C 0 1 Y N N 9.243  21.824 19.940 -1.436 -0.020 -1.371 C6  270 7  
270 C7  C7  C 0 1 Y N N 9.161  20.464 19.582 -0.737 0.137  -0.088 C7  270 8  
270 N3  N3  N 0 1 N N N 8.805  19.879 18.433 -1.155 0.292  1.134  N3  270 9  
270 N2  N2  N 0 1 N N N 8.631  17.631 17.744 0.032  -0.694 2.980  N2  270 10 
270 H1  H1  H 0 1 N N N 8.735  17.795 17.843 0.040  1.358  2.504  H1  270 11 
270 H3  H3  H 0 1 N N N 10.116 18.896 22.522 2.501  -0.050 -1.455 H3  270 12 
270 H4  H4  H 0 1 N N N 10.351 21.346 23.192 1.192  -0.294 -3.464 H4  270 13 
270 H5  H5  H 0 1 N N N 9.807  23.148 21.586 -1.250 -0.279 -3.440 H5  270 14 
270 H6  H6  H 0 1 N N N 8.969  22.622 19.230 -2.515 -0.018 -1.405 H6  270 15 
270 H21 1H2 H 0 1 N N N 8.316  17.847 16.798 -0.784 -0.566 3.557  H21 270 16 
270 H22 2H2 H 0 1 N N N 7.940  17.003 18.155 -0.108 -1.551 2.465  H22 270 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 
270 N1 C1  SING N N 1  
270 N1 C2  DOUB N N 2  
270 C1 N3  SING N N 3  
270 C1 N2  SING N N 4  
270 C1 H1  SING N N 5  
270 C2 C3  SING Y N 6  
270 C2 C7  SING Y N 7  
270 C3 C4  DOUB Y N 8  
270 C3 H3  SING N N 9  
270 C4 C5  SING Y N 10 
270 C4 H4  SING N N 11 
270 C5 C6  DOUB Y N 12 
270 C5 H5  SING N N 13 
270 C6 C7  SING Y N 14 
270 C6 H6  SING N N 15 
270 C7 N3  DOUB N N 16 
270 N2 H21 SING N N 17 
270 N2 H22 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 
270 SMILES           ACDLabs              10.04 N1=C2C=CC=CC2=NC1N                                   
270 InChI            InChI                1.02b InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2 
270 InChIKey         InChI                1.02b DERVZEOWPBCBHO-UHFFFAOYAH                            
270 SMILES_CANONICAL CACTVS               3.341 NC1N=C2C=CC=CC2=N1                                   
270 SMILES           CACTVS               3.341 NC1N=C2C=CC=CC2=N1                                   
270 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CC2=NC(N=C2C=C1)N                                 
270 SMILES           "OpenEye OEToolkits" 1.5.0 C1=CC2=NC(N=C2C=C1)N                                 
# 
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 
270 "SYSTEMATIC NAME" ACDLabs              10.04 2H-benzimidazol-2-amine 
270 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2H-benzimidazol-2-amine 
# 
