data_MY1
# 
_chem_comp.id                                    MY1 
_chem_comp.name                                  "[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-27 
_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                        385.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MY1 
_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        ? 
_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 
MY1 C1   C1   C 0 1 N N N 33.830 33.224 32.013 2.872  -0.492 0.443  C1   MY1 1  
MY1 N2   N2   N 0 1 N N N 34.201 32.104 31.270 3.847  0.439  0.465  N2   MY1 2  
MY1 O3   O3   O 0 1 N N N 32.723 33.257 32.599 3.041  -1.560 0.993  O3   MY1 3  
MY1 N4   N4   N 0 1 N N N 35.485 32.126 30.628 3.646  1.652  -0.130 N4   MY1 4  
MY1 C5   C5   C 0 1 N N N 33.437 30.876 31.067 5.121  0.150  1.127  C5   MY1 5  
MY1 C6   C6   C 0 1 N N N 32.789 30.700 29.743 6.076  -0.462 0.134  C6   MY1 6  
MY1 O7   O7   O 0 1 N N N 32.512 29.408 29.529 7.313  -0.810 0.519  O7   MY1 7  
MY1 O8   O8   O 0 1 N N N 32.513 31.561 28.925 5.727  -0.638 -1.010 O8   MY1 8  
MY1 C9   C9   C 0 1 N N N 34.789 34.401 32.131 1.573  -0.207 -0.266 C9   MY1 9  
MY1 C10  C10  C 0 1 N N S 34.266 35.810 31.874 0.615  -1.383 -0.067 C10  MY1 10 
MY1 O11  O11  O 0 1 N N N 34.149 36.008 30.445 1.236  -2.586 -0.523 O11  MY1 11 
MY1 C12  C12  C 0 1 N N N 35.247 36.868 32.506 -0.648 -1.141 -0.854 C12  MY1 12 
MY1 N13  N13  N 0 1 N N N 34.808 38.003 33.294 -1.551 -0.240 -0.417 N13  MY1 13 
MY1 O14  O14  O 0 1 N N N 36.463 36.659 32.279 -0.851 -1.756 -1.879 O14  MY1 14 
MY1 C15  C15  C 0 1 N N N 35.877 38.907 33.825 -1.220 0.647  0.700  C15  MY1 15 
MY1 C16  C16  C 0 1 N N N 33.392 38.355 33.621 -2.864 -0.150 -1.061 C16  MY1 16 
MY1 C17  C17  C 0 1 Y N N 32.573 38.972 32.520 -3.857 -0.984 -0.294 C17  MY1 17 
MY1 C18  C18  C 0 1 Y N N 31.144 38.881 32.591 -4.613 -0.410 0.711  C18  MY1 18 
MY1 C19  C19  C 0 1 Y N N 30.337 39.457 31.558 -5.524 -1.176 1.414  C19  MY1 19 
MY1 C20  C20  C 0 1 Y N N 30.955 40.134 30.435 -5.680 -2.516 1.111  C20  MY1 20 
MY1 C21  C21  C 0 1 Y N N 32.379 40.237 30.342 -4.926 -3.090 0.105  C21  MY1 21 
MY1 C22  C22  C 0 1 Y N N 33.190 39.660 31.379 -4.017 -2.323 -0.601 C22  MY1 22 
MY1 C23  C23  C 0 1 Y N N 35.812 39.220 35.322 -1.510 2.074  0.311  C23  MY1 23 
MY1 C24  C24  C 0 1 Y N N 35.928 40.595 35.749 -2.804 2.557  0.371  C24  MY1 24 
MY1 C25  C25  C 0 1 Y N N 35.875 40.935 37.146 -3.070 3.866  0.015  C25  MY1 25 
MY1 C26  C26  C 0 1 Y N N 35.702 39.906 38.144 -2.042 4.692  -0.402 C26  MY1 26 
MY1 C27  C27  C 0 1 Y N N 35.583 38.529 37.742 -0.749 4.209  -0.462 C27  MY1 27 
MY1 C28  C28  C 0 1 Y N N 35.638 38.174 36.341 -0.482 2.901  -0.101 C28  MY1 28 
MY1 H4N1 1H4N H 0 0 N N N 35.983 32.948 30.906 2.747  1.606  -0.586 H4N1 MY1 29 
MY1 H4N2 2H4N H 0 0 N N N 35.362 32.131 29.636 3.559  2.329  0.613  H4N2 MY1 30 
MY1 H5C1 1H5C H 0 0 N N N 32.611 30.923 31.792 5.546  1.075  1.517  H5C1 MY1 31 
MY1 H5C2 2H5C H 0 0 N N N 34.135 30.036 31.199 4.954  -0.548 1.947  H5C2 MY1 32 
MY1 H7   H7   H 0 1 N N N 32.093 29.310 28.682 7.926  -1.203 -0.118 H7   MY1 33 
MY1 H9C1 1H9C H 0 0 N N N 35.521 34.234 31.327 1.127  0.699  0.144  H9C1 MY1 34 
MY1 H9C2 2H9C H 0 0 N N N 35.165 34.393 33.165 1.763  -0.069 -1.331 H9C2 MY1 35 
MY1 H10  H10  H 0 1 N N N 33.278 35.939 32.340 0.371  -1.478 0.991  H10  MY1 36 
MY1 H11  H11  H 0 1 N N N 34.123 36.938 30.255 1.435  -2.460 -1.461 H11  MY1 37 
MY1 H151 1H15 H 0 0 N N N 35.737 39.870 33.312 -1.821 0.378  1.568  H151 MY1 38 
MY1 H152 2H15 H 0 0 N N N 36.844 38.418 33.634 -0.162 0.545  0.944  H152 MY1 39 
MY1 H161 1H16 H 0 0 N N N 33.456 39.126 34.403 -3.193 0.889  -1.070 H161 MY1 40 
MY1 H162 2H16 H 0 0 N N N 32.887 37.423 33.916 -2.793 -0.517 -2.084 H162 MY1 41 
MY1 H18  H18  H 0 1 N N N 30.676 38.378 33.424 -4.491 0.636  0.947  H18  MY1 42 
MY1 H19  H19  H 0 1 N N N 29.261 39.387 31.616 -6.114 -0.728 2.200  H19  MY1 43 
MY1 H20  H20  H 0 1 N N N 30.335 40.564 29.662 -6.392 -3.114 1.661  H20  MY1 44 
MY1 H21  H21  H 0 1 N N N 32.838 40.741 29.504 -5.047 -4.136 -0.131 H21  MY1 45 
MY1 H22  H22  H 0 1 N N N 34.266 39.733 31.318 -3.428 -2.771 -1.387 H22  MY1 46 
MY1 H24  H24  H 0 1 N N N 36.056 41.375 35.013 -3.606 1.912  0.697  H24  MY1 47 
MY1 H25  H25  H 0 1 N N N 35.965 41.967 37.450 -4.081 4.243  0.061  H25  MY1 48 
MY1 H26  H26  H 0 1 N N N 35.662 40.169 39.191 -2.251 5.714  -0.682 H26  MY1 49 
MY1 H27  H27  H 0 1 N N N 35.452 37.759 38.488 0.054  4.853  -0.788 H27  MY1 50 
MY1 H28  H28  H 0 1 N N N 35.551 37.140 36.043 0.529  2.524  -0.148 H28  MY1 51 
# 
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 
MY1 C1  N2   SING N N 1  
MY1 C1  O3   DOUB N N 2  
MY1 C1  C9   SING N N 3  
MY1 N2  N4   SING N N 4  
MY1 N2  C5   SING N N 5  
MY1 N4  H4N1 SING N N 6  
MY1 N4  H4N2 SING N N 7  
MY1 C5  C6   SING N N 8  
MY1 C5  H5C1 SING N N 9  
MY1 C5  H5C2 SING N N 10 
MY1 C6  O7   SING N N 11 
MY1 C6  O8   DOUB N N 12 
MY1 O7  H7   SING N N 13 
MY1 C9  C10  SING N N 14 
MY1 C9  H9C1 SING N N 15 
MY1 C9  H9C2 SING N N 16 
MY1 C10 O11  SING N N 17 
MY1 C10 C12  SING N N 18 
MY1 C10 H10  SING N N 19 
MY1 O11 H11  SING N N 20 
MY1 C12 N13  SING N N 21 
MY1 C12 O14  DOUB N N 22 
MY1 N13 C15  SING N N 23 
MY1 N13 C16  SING N N 24 
MY1 C15 C23  SING N N 25 
MY1 C15 H151 SING N N 26 
MY1 C15 H152 SING N N 27 
MY1 C16 C17  SING N N 28 
MY1 C16 H161 SING N N 29 
MY1 C16 H162 SING N N 30 
MY1 C17 C18  DOUB Y N 31 
MY1 C17 C22  SING Y N 32 
MY1 C18 C19  SING Y N 33 
MY1 C18 H18  SING N N 34 
MY1 C19 C20  DOUB Y N 35 
MY1 C19 H19  SING N N 36 
MY1 C20 C21  SING Y N 37 
MY1 C20 H20  SING N N 38 
MY1 C21 C22  DOUB Y N 39 
MY1 C21 H21  SING N N 40 
MY1 C22 H22  SING N N 41 
MY1 C23 C24  DOUB Y N 42 
MY1 C23 C28  SING Y N 43 
MY1 C24 C25  SING Y N 44 
MY1 C24 H24  SING N N 45 
MY1 C25 C26  DOUB Y N 46 
MY1 C25 H25  SING N N 47 
MY1 C26 C27  SING Y N 48 
MY1 C26 H26  SING N N 49 
MY1 C27 C28  DOUB Y N 50 
MY1 C27 H27  SING N N 51 
MY1 C28 H28  SING N N 52 
# 
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 
MY1 SMILES           ACDLabs              10.04 O=C(O)CN(N)C(=O)CC(O)C(=O)N(Cc1ccccc1)Cc2ccccc2                                                                                                          
MY1 InChI            InChI                1.02b InChI=1/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1/f/h26H 
MY1 InChIKey         InChI                1.02b JGMMFVVACJREFE-NCJDCSQMDM                                                                                                                                
MY1 SMILES_CANONICAL CACTVS               3.341 NN(CC(O)=O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc2ccccc2                                                                                                      
MY1 SMILES           CACTVS               3.341 NN(CC(O)=O)C(=O)C[CH](O)C(=O)N(Cc1ccccc1)Cc2ccccc2                                                                                                       
MY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(Cc2ccccc2)C(=O)[C@H](CC(=O)N(CC(=O)O)N)O                                                                                                    
MY1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN(Cc2ccccc2)C(=O)C(CC(=O)N(CC(=O)O)N)O                                                                                                        
# 
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 
MY1 "SYSTEMATIC NAME" ACDLabs              10.04 "{1-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid"               
MY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[(3S)-4-(bis(phenylmethyl)amino)-3-hydroxy-4-oxo-butanoyl]amino]ethanoic acid" 
# 
