data_4AU
# 
_chem_comp.id                                    4AU 
_chem_comp.name                                  "1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-15 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        211.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4AU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4AUA 
_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 
4AU C1  C1  C 0 1 Y N N 19.744 36.715 -11.476 -4.473 0.113  0.000  C1  4AU 1  
4AU C2  C2  C 0 1 Y N N 20.440 36.603 -10.284 -3.591 -0.945 -0.000 C2  4AU 2  
4AU C3  C3  C 0 1 Y N N 21.440 35.651 -10.181 -2.223 -0.701 -0.000 C3  4AU 3  
4AU C4  C4  C 0 1 Y N N 21.723 34.827 -11.259 -1.749 0.626  0.000  C4  4AU 4  
4AU C5  C5  C 0 1 Y N N 21.018 34.928 -12.445 -2.667 1.684  0.001  C5  4AU 5  
4AU C6  C6  C 0 1 Y N N 20.024 35.881 -12.542 -4.006 1.421  0.001  C6  4AU 6  
4AU C8  C8  C 0 1 Y N N 23.051 34.311 -9.583  -0.014 -0.682 0.000  C8  4AU 7  
4AU N17 N17 N 0 1 Y N N 22.287 35.335 -9.104  -1.107 -1.508 -0.000 N17 4AU 8  
4AU C10 C10 C 0 1 N N N 24.119 33.600 -8.879  1.394  -1.133 0.000  C10 4AU 9  
4AU C11 C11 C 0 1 Y N N 24.402 33.903 -7.464  2.478  -0.150 0.001  C11 4AU 10 
4AU C12 C12 C 0 1 Y N N 23.788 34.740 -6.531  3.833  -0.426 0.001  C12 4AU 11 
4AU C13 C13 C 0 1 Y N N 24.483 34.616 -5.333  4.501  0.800  0.001  C13 4AU 12 
4AU C14 C14 C 0 1 Y N N 25.519 33.702 -5.551  3.567  1.784  0.002  C14 4AU 13 
4AU N7  N7  N 0 1 Y N N 25.455 33.280 -6.838  2.335  1.220  -0.005 N7  4AU 14 
4AU N9  N9  N 0 1 Y N N 22.730 33.991 -10.873 -0.405 0.569  0.001  N9  4AU 15 
4AU O16 O16 O 0 1 N N N 24.745 32.769 -9.496  1.651  -2.323 -0.000 O16 4AU 16 
4AU H21 H21 H 0 1 N N N 26.075 32.621 -7.264  1.493  1.701  -0.010 H21 4AU 17 
4AU H23 H23 H 0 1 N N N 22.929 35.370 -6.708  4.288  -1.406 0.001  H23 4AU 18 
4AU H24 H24 H 0 1 N N N 24.264 35.129 -4.408  5.572  0.940  0.002  H24 4AU 19 
4AU H25 H25 H 0 1 N N N 26.247 33.386 -4.818  3.773  2.844  0.003  H25 4AU 20 
4AU H26 H26 H 0 1 N N N 22.321 35.761 -8.200  -1.097 -2.478 0.000  H26 4AU 21 
4AU H1  H1  H 0 1 N N N 18.972 37.464 -11.574 -5.536 -0.076 -0.004 H1  4AU 22 
4AU H2  H2  H 0 1 N N N 20.207 37.247 -9.449  -3.960 -1.960 -0.000 H2  4AU 23 
4AU H6  H6  H 0 1 N N N 19.460 35.976 -13.458 -4.711 2.240  0.001  H6  4AU 24 
4AU H5  H5  H 0 1 N N N 21.240 34.276 -13.277 -2.316 2.705  0.001  H5  4AU 25 
# 
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 
4AU C1  C2  SING Y N 1  
4AU C1  C6  DOUB Y N 2  
4AU C2  C3  DOUB Y N 3  
4AU C3  C4  SING Y N 4  
4AU C3  N17 SING Y N 5  
4AU C4  C5  DOUB Y N 6  
4AU C4  N9  SING Y N 7  
4AU C5  C6  SING Y N 8  
4AU C8  N17 SING Y N 9  
4AU C8  C10 SING N N 10 
4AU C8  N9  DOUB Y N 11 
4AU C10 C11 SING N N 12 
4AU C10 O16 DOUB N N 13 
4AU C11 C12 DOUB Y N 14 
4AU C11 N7  SING Y N 15 
4AU C12 C13 SING Y N 16 
4AU C13 C14 DOUB Y N 17 
4AU C14 N7  SING Y N 18 
4AU N7  H21 SING N N 19 
4AU N17 H26 SING N N 20 
4AU C12 H23 SING N N 21 
4AU C13 H24 SING N N 22 
4AU C14 H25 SING N N 23 
4AU C1  H1  SING N N 24 
4AU C2  H2  SING N N 25 
4AU C6  H6  SING N N 26 
4AU C5  H5  SING N N 27 
# 
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 
4AU SMILES           ACDLabs              12.01 "O=C(c2nc1ccccc1n2)c3cccn3"                                                            
4AU InChI            InChI                1.03  "InChI=1S/C12H9N3O/c16-11(10-6-3-7-13-10)12-14-8-4-1-2-5-9(8)15-12/h1-7,13H,(H,14,15)" 
4AU InChIKey         InChI                1.03  WKGKIJSPPFRZEQ-UHFFFAOYSA-N                                                            
4AU SMILES_CANONICAL CACTVS               3.385 "O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2"                                                      
4AU SMILES           CACTVS               3.385 "O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2"                                                      
4AU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc[nH]3"                                                  
4AU SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc[nH]3"                                                  
# 
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 
4AU "SYSTEMATIC NAME" ACDLabs              12.01 "1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone" 
4AU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4AU "Create component"  2012-05-15 EBI  
4AU "Initial release"   2013-02-01 RCSB 
4AU "Modify descriptor" 2014-09-05 RCSB 
# 
