data_529
# 
_chem_comp.id                                    529 
_chem_comp.name                                  (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-21 
_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                        337.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     529 
_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        2BPM 
_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 
529 N1   N1   N 0 1 N N N -3.063  202.626 113.350 0.446  -0.287 -4.834 N1   529 1  
529 C2   C2   C 0 1 N N N -2.654  201.998 114.635 0.340  -1.408 -5.781 C2   529 2  
529 C3   C3   C 0 1 N N N -1.380  201.211 114.300 1.227  -0.976 -6.965 C3   529 3  
529 N4   N4   N 0 1 N N N -1.223  201.486 112.879 1.739  0.341  -6.560 N4   529 4  
529 C5   C5   C 0 1 N N N -2.162  202.261 112.403 1.246  0.652  -5.354 C5   529 5  
529 N6   N6   N 0 1 N N N -12.296 204.266 109.225 1.323  -0.031 4.569  N6   529 6  
529 N7   N7   N 0 1 N N N -11.148 204.915 109.451 0.779  -0.044 3.406  N7   529 7  
529 C8   C8   C 0 1 N N N -10.818 204.701 110.759 -0.590 0.038  3.546  C8   529 8  
529 C9   C9   C 0 1 N N N -11.787 203.895 111.353 -0.827 0.098  5.012  C9   529 9  
529 C10  C10  C 0 1 N N N -12.715 203.632 110.374 0.400  0.050  5.563  C10  529 10 
529 C11  C11  C 0 1 N N N -14.002 202.803 110.492 0.702  0.081  7.039  C11  529 11 
529 C12  C12  C 0 1 N N N -14.160 201.988 111.790 1.444  -1.116 7.634  C12  529 12 
529 C13  C13  C 0 1 N N N -15.229 203.003 111.322 2.166  0.220  7.458  C13  529 13 
529 N14  N14  N 0 1 N N N -9.638  205.281 111.359 -1.489 0.055  2.593  N14  529 14 
529 C15  C15  C 0 1 N N N -9.135  205.203 112.603 -1.104 -0.007 1.302  C15  529 15 
529 C16  C16  C 0 1 N N S -7.865  206.049 112.861 -2.138 0.012  0.206  C16  529 16 
529 O17  O17  O 0 1 N N N -9.649  204.532 113.513 0.068  -0.078 1.025  O17  529 17 
529 C18  C18  C 0 1 Y N N -6.622  205.156 113.026 -1.451 -0.067 -1.132 C18  529 18 
529 C19  C19  C 0 1 Y N N -5.822  204.910 111.875 -1.724 -1.120 -1.986 C19  529 19 
529 C20  C20  C 0 1 Y N N -4.679  204.101 111.972 -1.097 -1.196 -3.214 C20  529 20 
529 C21  C21  C 0 1 Y N N -4.290  203.503 113.223 -0.191 -0.213 -3.591 C21  529 21 
529 C22  C22  C 0 1 Y N N -5.114  203.767 114.374 0.080  0.842  -2.732 C22  529 22 
529 C23  C23  C 0 1 Y N N -6.254  204.575 114.281 -0.554 0.915  -1.507 C23  529 23 
529 O24  O24  O 0 1 N N N -2.158  202.584 111.201 1.508  1.691  -4.779 O24  529 24 
529 C25  C25  C 0 1 N N N -8.095  206.986 114.085 -2.945 1.309  0.289  C25  529 25 
529 H2   H2   H 0 1 N N N -2.457  202.761 115.402 -0.692 -1.539 -6.105 H2   529 26 
529 H21  H21  H 0 1 N N N -3.442  201.351 115.048 0.720  -2.325 -5.332 H21  529 27 
529 H3   H3   H 0 1 N N N -0.515  201.555 114.886 0.634  -0.893 -7.876 H3   529 28 
529 H31  H31  H 0 1 N N N -1.448  200.139 114.538 2.048  -1.679 -7.104 H31  529 29 
529 H4   H4   H 0 1 N N N -0.475  201.120 112.325 2.335  0.898  -7.084 H4   529 30 
529 H9   H9   H 0 1 N N N -11.805 203.547 112.375 -1.776 0.165  5.523  H9   529 31 
529 H11  H11  H 0 1 N N N -13.932 202.683 109.401 -0.048 0.568  7.662  H11  529 32 
529 H121 1H12 H 0 0 N N N -14.204 200.906 111.980 1.182  -1.417 8.648  H121 529 33 
529 H122 2H12 H 0 0 N N N -13.571 201.800 112.700 1.714  -1.927 6.958  H122 529 34 
529 H131 1H13 H 0 0 N N N -15.618 203.907 111.814 2.912  0.289  6.666  H131 529 35 
529 H132 2H13 H 0 0 N N N -16.313 202.973 111.140 2.380  0.799  8.357  H132 529 36 
529 H16  H16  H 0 1 N N N -7.671  206.684 111.984 -2.807 -0.840 0.322  H16  529 37 
529 H19  H19  H 0 1 N N N -6.095  205.346 110.925 -2.429 -1.884 -1.692 H19  529 38 
529 H20  H20  H 0 1 N N N -4.080  203.924 111.091 -1.310 -2.019 -3.880 H20  529 39 
529 H22  H22  H 0 1 N N N -4.848  203.334 115.327 0.783  1.608  -3.022 H22  529 40 
529 H23  H23  H 0 1 N N N -6.857  204.760 115.158 -0.343 1.737  -0.838 H23  529 41 
529 H251 1H25 H 0 0 N N N -8.149  206.383 115.004 -2.276 2.161  0.172  H251 529 42 
529 H252 2H25 H 0 0 N N N -7.261  207.699 114.163 -3.693 1.323  -0.503 H252 529 43 
529 H253 3H25 H 0 0 N N N -9.038  207.537 113.952 -3.442 1.367  1.257  H253 529 44 
# 
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 
529 N1  C2   SING N N 1  
529 N1  C5   SING N N 2  
529 N1  C21  SING N N 3  
529 C2  C3   SING N N 4  
529 C2  H2   SING N N 5  
529 C2  H21  SING N N 6  
529 C3  N4   SING N N 7  
529 C3  H3   SING N N 8  
529 C3  H31  SING N N 9  
529 N4  C5   SING N N 10 
529 N4  H4   SING N N 11 
529 C5  O24  DOUB N N 12 
529 N6  N7   DOUB N N 13 
529 N6  C10  SING N N 14 
529 N7  C8   SING N N 15 
529 C8  C9   SING N N 16 
529 C8  N14  DOUB N E 17 
529 C9  C10  DOUB N N 18 
529 C9  H9   SING N N 19 
529 C10 C11  SING N N 20 
529 C11 C12  SING N N 21 
529 C11 C13  SING N N 22 
529 C11 H11  SING N N 23 
529 C12 C13  SING N N 24 
529 C12 H121 SING N N 25 
529 C12 H122 SING N N 26 
529 C13 H131 SING N N 27 
529 C13 H132 SING N N 28 
529 N14 C15  SING N N 29 
529 C15 C16  SING N N 30 
529 C15 O17  DOUB N N 31 
529 C16 C18  SING N N 32 
529 C16 C25  SING N N 33 
529 C16 H16  SING N N 34 
529 C18 C19  DOUB Y N 35 
529 C18 C23  SING Y N 36 
529 C19 C20  SING Y N 37 
529 C19 H19  SING N N 38 
529 C20 C21  DOUB Y N 39 
529 C20 H20  SING N N 40 
529 C21 C22  SING Y N 41 
529 C22 C23  DOUB Y N 42 
529 C22 H22  SING N N 43 
529 C23 H23  SING N N 44 
529 C25 H251 SING N N 45 
529 C25 H252 SING N N 46 
529 C25 H253 SING N N 47 
# 
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 
529 SMILES           ACDLabs              10.04 O=C1NCCN1c2ccc(cc2)C(C(=O)/N=C3/N=NC(=C3)C4CC4)C                                                                                                                   
529 InChI            InChI                1.02b InChI=1/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1/f/h19H 
529 InChIKey         InChI                1.02b JPAWNIKVRIVDBT-FBCRONNBDD                                                                                                                                          
529 SMILES_CANONICAL CACTVS               3.341 C[C@H](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O                                                                                                                 
529 SMILES           CACTVS               3.341 C[CH](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O                                                                                                                  
529 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccc(cc1)N2CCNC2=O)C(=O)/N=C/3\C=C(N=N3)C4CC4                                                                                                             
529 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)N2CCNC2=O)C(=O)N=C3C=C(N=N3)C4CC4                                                                                                                     
# 
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 
529 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide 
529 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (NE,2S)-N-(5-cyclopropylpyrazol-3-ylidene)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide       
# 
