data_517
# 
_chem_comp.id                                    517 
_chem_comp.name                                  1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        282.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     517 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
517 N22  N22  N 0 1 N N N -6.266  39.961 45.557 -1.736 0.751  -6.783 N22  517 1  
517 C24  C24  C 0 1 N N N -5.621  38.890 46.016 -2.810 1.383  -7.353 C24  517 2  
517 C25  C25  C 0 1 N N N -4.396  39.265 46.356 -3.906 0.560  -7.214 C25  517 3  
517 C26  C26  C 0 1 N N N -4.281  40.566 46.109 -3.475 -0.608 -6.538 C26  517 4  
517 C21  C21  C 0 1 N N N -5.444  41.011 45.613 -2.158 -0.436 -6.305 C21  517 5  
517 C19  C19  C 0 1 N N N -5.728  42.358 45.250 -1.174 -1.362 -5.611 C19  517 6  
517 C20  C20  C 0 1 N N N -4.577  43.372 45.419 -1.528 -2.838 -5.828 C20  517 7  
517 C5   C5   C 0 1 N N N -7.025  42.804 44.764 -1.069 -1.060 -4.164 C5   517 8  
517 C7   C7   C 0 1 Y N N -7.350  44.088 44.277 -0.027 -0.663 -3.431 C7   517 9  
517 C8   C8   C 0 1 Y N N -6.632  45.293 44.086 1.346  -0.379 -3.715 C8   517 10 
517 C3   C3   C 0 1 N N N -8.210  42.057 44.668 -2.231 -1.170 -3.242 C3   517 11 
517 O4   O4   O 0 1 N N N -8.381  40.894 45.033 -3.351 -1.514 -3.589 O4   517 12 
517 N1   N1   N 0 1 N N N -9.186  42.807 44.162 -1.821 -0.826 -1.971 N1   517 13 
517 C6   C6   C 0 1 Y N N -8.715  44.035 43.911 -0.566 -0.536 -2.075 C6   517 14 
517 C11  C11  C 0 1 Y N N -9.340  45.167 43.364 0.365  -0.104 -1.014 C11  517 15 
517 C10  C10  C 0 1 Y N N -8.618  46.354 43.174 1.642  0.147  -1.349 C10  517 16 
517 C9   C9   C 0 1 Y N N -7.254  46.428 43.532 2.150  0.012  -2.710 C9   517 17 
517 N12  N12  N 0 1 N N N -6.518  47.559 43.385 3.468  0.296  -2.928 N12  517 18 
517 C14  C14  C 0 1 N N N -6.931  48.737 42.850 3.965  0.794  -4.126 C14  517 19 
517 O15  O15  O 0 1 N N N -8.048  48.911 42.349 3.298  1.042  -5.130 O15  517 20 
517 N16  N16  N 0 1 N N N -6.027  49.708 42.830 5.334  0.990  -4.070 N16  517 21 
517 HN22 HN22 H 0 0 N N N -7.209  39.976 45.226 -0.798 1.126  -6.739 HN22 517 22 
517 H24  H24  H 0 1 N N N -6.025  37.892 46.097 -2.700 2.359  -7.804 H24  517 23 
517 H25  H25  H 0 1 N N N -3.626  38.626 46.762 -4.906 0.780  -7.562 H25  517 24 
517 H26  H26  H 0 1 N N N -3.398  41.164 46.279 -4.083 -1.460 -6.267 H26  517 25 
517 H19  H19  H 0 1 N N N -6.650  42.060 44.729 -0.174 -1.199 -6.046 H19  517 26 
517 H201 1H20 H 0 0 N N N -4.153  43.613 44.433 -0.770 -3.482 -5.367 H201 517 27 
517 H202 2H20 H 0 0 N N N -4.963  44.290 45.886 -2.490 -3.097 -5.373 H202 517 28 
517 H203 3H20 H 0 0 N N N -3.795  42.936 46.058 -1.582 -3.087 -6.893 H203 517 29 
517 H8   H8   H 0 1 N N N -5.591  45.342 44.370 1.709  -0.483 -4.732 H8   517 30 
517 H11  H11  H 0 1 N N N -10.383 45.123 43.088 0.000  0.000  -0.000 H11  517 31 
517 H10  H10  H 0 1 N N N -9.109  47.218 42.751 2.337  0.466  -0.577 H10  517 32 
517 HN12 HN12 H 0 0 N N N -5.571  47.521 43.705 4.111  0.128  -2.161 HN12 517 33 
517 H161 1H16 H 0 0 N N N -5.159  49.431 43.242 5.835  0.768  -3.217 H161 517 34 
517 H162 2H16 H 0 0 N N N -6.195  50.616 42.446 5.845  1.353  -4.868 H162 517 35 
# 
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 
517 N22 C21  SING N N 1  
517 N22 C24  SING N N 2  
517 N22 HN22 SING N N 3  
517 C24 C25  DOUB N N 4  
517 C24 H24  SING N N 5  
517 C25 C26  SING N N 6  
517 C25 H25  SING N N 7  
517 C26 C21  DOUB N N 8  
517 C26 H26  SING N N 9  
517 C21 C19  SING N N 10 
517 C19 C5   SING N N 11 
517 C19 C20  SING N N 12 
517 C19 H19  SING N N 13 
517 C20 H201 SING N N 14 
517 C20 H202 SING N N 15 
517 C20 H203 SING N N 16 
517 C5  C7   DOUB N N 17 
517 C5  C3   SING N N 18 
517 C7  C6   SING Y N 19 
517 C7  C8   SING Y N 20 
517 C8  C9   DOUB Y N 21 
517 C8  H8   SING N N 22 
517 C3  N1   SING N N 23 
517 C3  O4   DOUB N N 24 
517 N1  C6   DOUB N N 25 
517 C6  C11  SING Y N 26 
517 C11 C10  DOUB Y N 27 
517 C11 H11  SING N N 28 
517 C10 C9   SING Y N 29 
517 C10 H10  SING N N 30 
517 C9  N12  SING N N 31 
517 N12 C14  SING N N 32 
517 N12 HN12 SING N N 33 
517 C14 O15  DOUB N N 34 
517 C14 N16  SING N N 35 
517 N16 H161 SING N N 36 
517 N16 H162 SING N N 37 
# 
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 
517 SMILES           ACDLabs              10.04 O=C(N)NC3=CC=1C(=NC(=O)C=1C(c2cccn2)C)C=C3                                                                                          
517 InChI            InChI                1.02b InChI=1/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1/f/h18H,16H2 
517 InChIKey         InChI                1.02b KJDBLWKTHMHALD-ZBXXXGJWDV                                                                                                           
517 SMILES_CANONICAL CACTVS               3.341 C[C@@H](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O                                                                                     
517 SMILES           CACTVS               3.341 C[CH](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O                                                                                       
517 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)NC(=O)N                                                                                          
517 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)NC(=O)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 
517 "SYSTEMATIC NAME" ACDLabs              10.04 1-{2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-5-yl}urea 
517 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [2-oxo-3-[1-(1H-pyrrol-2-yl)ethyl]indol-5-yl]urea            
# 
