data_215
# 
_chem_comp.id                                    215 
_chem_comp.name                                  "(1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-11 
_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                        453.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     215 
_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        2FB8 
_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 
215 C3   C3   C 0 1 Y N N -18.853 5.362  -6.894 -1.300 -0.199 -0.092 C3   215 1  
215 C5   C5   C 0 1 Y N N -16.662 5.445  -7.094 0.844  -0.499 -0.247 C5   215 2  
215 C6   C6   C 0 1 Y N N -15.229 5.055  -7.031 2.294  -0.219 -0.311 C6   215 3  
215 C21  C21  C 0 1 Y N N -14.908 3.710  -7.214 3.198  -1.059 0.341  C21  215 4  
215 C23  C23  C 0 1 N N N -10.673 3.237  -5.637 6.996  -0.459 0.265  C23  215 5  
215 C31  C31  C 0 1 N N N -24.613 3.310  -7.518 -6.040 3.739  -0.656 C31  215 6  
215 C32  C32  C 0 1 N N N -23.906 2.729  -6.329 -6.292 2.572  0.268  C32  215 7  
215 O34  O34  O 0 1 N N N -23.908 1.300  -4.509 -7.483 1.205  1.759  O34  215 8  
215 N33  N33  N 0 1 N N N -24.509 1.880  -5.620 -7.384 2.345  0.924  N33  215 9  
215 C30  C30  C 0 1 N N N -23.692 4.458  -8.015 -4.609 3.545  -1.175 C30  215 10 
215 C29  C29  C 0 1 Y N N -22.401 4.289  -7.231 -4.092 2.279  -0.534 C29  215 11 
215 C9   C9   C 0 1 Y N N -21.221 5.008  -7.471 -2.868 1.654  -0.653 C9   215 12 
215 C28  C28  C 0 1 Y N N -22.517 3.306  -6.254 -5.075 1.737  0.292  C28  215 13 
215 C10  C10  C 0 1 Y N N -21.438 2.981  -5.448 -4.813 0.550  0.994  C10  215 14 
215 C11  C11  C 0 1 Y N N -20.259 3.697  -5.694 -3.596 -0.074 0.871  C11  215 15 
215 C8   C8   C 0 1 Y N N -20.149 4.720  -6.652 -2.612 0.472  0.043  C8   215 16 
215 C2   C2   C 0 1 Y N N -18.514 6.592  -7.425 -1.088 -1.563 -0.217 C2   215 17 
215 C7   C7   C 0 1 Y N N -19.387 7.759  -7.768 -2.118 -2.619 -0.241 C7   215 18 
215 C16  C16  C 0 1 Y N N -20.517 8.035  -7.007 -3.256 -2.497 -1.050 C16  215 19 
215 C15  C15  C 0 1 Y N N -21.246 9.145  -7.403 -4.193 -3.508 -1.041 C15  215 20 
215 N14  N14  N 0 1 Y N N -20.862 9.926  -8.434 -4.029 -4.578 -0.285 N14  215 21 
215 C13  C13  C 0 1 Y N N -19.775 9.695  -9.169 -2.973 -4.733 0.491  C13  215 22 
215 C12  C12  C 0 1 Y N N -19.016 8.600  -8.832 -1.983 -3.775 0.540  C12  215 23 
215 N4   N4   N 0 1 Y N N -17.709 4.674  -6.728 -0.100 0.404  -0.110 N4   215 24 
215 N1   N1   N 0 1 Y N N -17.149 6.626  -7.519 0.274  -1.737 -0.314 N1   215 25 
215 C20  C20  C 0 1 Y N N -13.591 3.240  -7.166 4.550  -0.797 0.275  C20  215 26 
215 C19  C19  C 0 1 Y N N -12.573 4.132  -6.915 5.011  0.306  -0.431 C19  215 27 
215 C18  C18  C 0 1 Y N N -12.900 5.491  -6.715 4.115  1.144  -1.082 C18  215 28 
215 C17  C17  C 0 1 Y N N -14.221 5.973  -6.780 2.762  0.886  -1.024 C17  215 29 
215 O22  O22  O 0 1 N N N -11.281 3.661  -6.876 6.344  0.564  -0.490 O22  215 30 
215 C24  C24  C 0 1 N N N -9.148  3.405  -5.672 8.508  -0.227 0.239  C24  215 31 
215 N25  N25  N 0 1 N N N -8.695  4.597  -4.930 8.822  1.029  0.933  N25  215 32 
215 C27  C27  C 0 1 N N N -9.603  5.821  -4.956 10.283 1.072  1.087  C27  215 33 
215 C26  C26  C 0 1 N N N -8.439  4.069  -3.584 8.462  2.119  0.017  C26  215 34 
215 H21  H21  H 0 1 N N N -15.705 3.006  -7.400 2.840  -1.915 0.893  H21  215 35 
215 H231 1H23 H 0 0 N N N -11.071 3.862  -4.824 6.770  -1.432 -0.170 H231 215 36 
215 H232 2H23 H 0 0 N N N -10.909 2.175  -5.472 6.642  -0.432 1.296  H232 215 37 
215 H311 1H31 H 0 0 N N N -25.619 3.673  -7.260 -6.119 4.678  -0.109 H311 215 38 
215 H312 2H31 H 0 0 N N N -24.754 2.551  -8.302 -6.747 3.724  -1.485 H312 215 39 
215 H34  H34  H 0 1 N N N -22.983 1.168  -4.682 -8.367 1.222  2.151  H34  215 40 
215 H301 1H30 H 0 0 N N N -24.144 5.448  -7.856 -3.987 4.392  -0.886 H301 215 41 
215 H302 2H30 H 0 0 N N N -23.510 4.378  -9.097 -4.615 3.439  -2.260 H302 215 42 
215 H9   H9   H 0 1 N N N -21.155 5.748  -8.255 -2.107 2.076  -1.293 H9   215 43 
215 H10  H10  H 0 1 N N N -21.502 2.225  -4.680 -5.572 0.126  1.635  H10  215 44 
215 H11  H11  H 0 1 N N N -19.383 3.448  -5.113 -3.399 -0.986 1.414  H11  215 45 
215 H16  H16  H 0 1 N N N -20.807 7.425  -6.164 -3.397 -1.625 -1.671 H16  215 46 
215 H15  H15  H 0 1 N N N -22.151 9.393  -6.869 -5.074 -3.424 -1.660 H15  215 47 
215 H13  H13  H 0 1 N N N -19.503 10.339 -9.992 -2.881 -5.625 1.093  H13  215 48 
215 H12  H12  H 0 1 N N N -18.120 8.382  -9.394 -1.122 -3.908 1.178  H12  215 49 
215 HN1  HN1  H 0 1 N N N -16.605 7.398  -7.848 0.741  -2.582 -0.412 HN1  215 50 
215 H20  H20  H 0 1 N N N -13.376 2.193  -7.323 5.250  -1.447 0.779  H20  215 51 
215 H18  H18  H 0 1 N N N -12.104 6.189  -6.503 4.478  1.999  -1.633 H18  215 52 
215 H17  H17  H 0 1 N N N -14.441 7.021  -6.639 2.065  1.538  -1.530 H17  215 53 
215 H241 1H24 H 0 0 N N N -8.847  3.528  -6.723 8.848  -0.166 -0.794 H241 215 54 
215 H242 2H24 H 0 0 N N N -8.689  2.515  -5.217 9.011  -1.054 0.739  H242 215 55 
215 H271 1H27 H 0 0 N N N -10.543 5.569  -5.469 10.567 1.991  1.600  H271 215 56 
215 H272 2H27 H 0 0 N N N -9.100  6.639  -5.492 10.612 0.213  1.671  H272 215 57 
215 H273 3H27 H 0 0 N N N -9.822  6.138  -3.926 10.752 1.044  0.104  H273 215 58 
215 H261 1H26 H 0 0 N N N -9.260  4.363  -2.913 7.382  2.129  -0.129 H261 215 59 
215 H262 2H26 H 0 0 N N N -7.491  4.477  -3.204 8.779  3.071  0.443  H262 215 60 
215 H263 3H26 H 0 0 N N N -8.375  2.972  -3.626 8.957  1.967  -0.942 H263 215 61 
# 
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 
215 C3  C8   SING N N 1  
215 C3  C2   DOUB Y N 2  
215 C3  N4   SING Y N 3  
215 C5  C6   SING N N 4  
215 C5  N4   DOUB Y N 5  
215 C5  N1   SING Y N 6  
215 C6  C21  SING Y N 7  
215 C6  C17  DOUB Y N 8  
215 C21 C20  DOUB Y N 9  
215 C21 H21  SING N N 10 
215 C23 O22  SING N N 11 
215 C23 C24  SING N N 12 
215 C23 H231 SING N N 13 
215 C23 H232 SING N N 14 
215 C31 C32  SING N N 15 
215 C31 C30  SING N N 16 
215 C31 H311 SING N N 17 
215 C31 H312 SING N N 18 
215 C32 N33  DOUB N Z 19 
215 C32 C28  SING N N 20 
215 O34 N33  SING N N 21 
215 O34 H34  SING N N 22 
215 C30 C29  SING N N 23 
215 C30 H301 SING N N 24 
215 C30 H302 SING N N 25 
215 C29 C9   SING Y N 26 
215 C29 C28  DOUB Y N 27 
215 C9  C8   DOUB Y N 28 
215 C9  H9   SING N N 29 
215 C28 C10  SING Y N 30 
215 C10 C11  DOUB Y N 31 
215 C10 H10  SING N N 32 
215 C11 C8   SING Y N 33 
215 C11 H11  SING N N 34 
215 C2  C7   SING N N 35 
215 C2  N1   SING Y N 36 
215 C7  C16  DOUB Y N 37 
215 C7  C12  SING Y N 38 
215 C16 C15  SING Y N 39 
215 C16 H16  SING N N 40 
215 C15 N14  DOUB Y N 41 
215 C15 H15  SING N N 42 
215 N14 C13  SING Y N 43 
215 C13 C12  DOUB Y N 44 
215 C13 H13  SING N N 45 
215 C12 H12  SING N N 46 
215 N1  HN1  SING N N 47 
215 C20 C19  SING Y N 48 
215 C20 H20  SING N N 49 
215 C19 C18  DOUB Y N 50 
215 C19 O22  SING N N 51 
215 C18 C17  SING Y N 52 
215 C18 H18  SING N N 53 
215 C17 H17  SING N N 54 
215 C24 N25  SING N N 55 
215 C24 H241 SING N N 56 
215 C24 H242 SING N N 57 
215 N25 C27  SING N N 58 
215 N25 C26  SING N N 59 
215 C27 H271 SING N N 60 
215 C27 H272 SING N N 61 
215 C27 H273 SING N N 62 
215 C26 H261 SING N N 63 
215 C26 H262 SING N N 64 
215 C26 H263 SING N N 65 
# 
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 
215 SMILES           ACDLabs              10.04 O\N=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)nc2c3ccncc3)cc4CC5                                                                                                                                           
215 InChI            InChI                1.02b InChI=1/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-/f/h29H 
215 InChIKey         InChI                1.02b MLSAQOINCGAULQ-VONQOYLZDV                                                                                                                                                                         
215 SMILES_CANONICAL CACTVS               3.341 CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4                                                                                                                                      
215 SMILES           CACTVS               3.341 CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CCC5=NO)c4                                                                                                                                        
215 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc\4c(c3)CC/C4=N/O)c5ccncc5                                                                                                                                     
215 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc4c(c3)CCC4=NO)c5ccncc5                                                                                                                                        
# 
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 
215 "SYSTEMATIC NAME" ACDLabs              10.04 "(1Z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime"        
215 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (NZ)-N-[5-[2-[4-(2-dimethylaminoethoxy)phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine 
# 
