data_MY3
# 
_chem_comp.id                                    MY3 
_chem_comp.name                                  "[N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-22 
_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                        295.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MY3 
_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 
MY3 C1   C1   C 0 1 Y N N 36.757 39.900 33.356 4.278  -0.028 0.215  C1   MY3 1  
MY3 C2   C2   C 0 1 Y N N 35.741 40.786 33.876 5.030  -0.082 -0.944 C2   MY3 2  
MY3 N20  N20  N 0 1 N N N 36.106 32.359 30.293 -2.506 1.900  1.031  N20  MY3 3  
MY3 C3   C3   C 0 1 Y N N 35.534 42.087 33.274 5.881  0.959  -1.264 C3   MY3 4  
MY3 C4   C4   C 0 1 Y N N 36.346 42.506 32.147 5.988  2.049  -0.421 C4   MY3 5  
MY3 C5   C5   C 0 1 Y N N 37.363 41.623 31.625 5.240  2.100  0.741  C5   MY3 6  
MY3 C6   C6   C 0 1 Y N N 37.568 40.325 32.227 4.386  1.061  1.059  C6   MY3 7  
MY3 C7   C7   C 0 1 N N N 36.981 38.514 33.991 3.346  -1.161 0.562  C7   MY3 8  
MY3 C9   C9   C 0 1 N N S 34.822 35.933 32.147 -0.338 -1.510 -0.415 C9   MY3 9  
MY3 C10  C10  C 0 1 N N N 35.453 34.534 32.017 -0.943 -0.271 0.248  C10  MY3 10 
MY3 C11  C11  C 0 1 N N N 34.503 33.360 31.829 -2.248 0.072  -0.424 C11  MY3 11 
MY3 C15  C15  C 0 1 N N N 35.930 36.925 32.361 1.022  -1.781 0.173  C15  MY3 12 
MY3 C12  C12  C 0 1 N N N 33.920 31.170 30.895 -4.232 1.468  -0.656 C12  MY3 13 
MY3 C13  C13  C 0 1 N N N 33.502 30.767 29.532 -5.359 0.751  0.041  C13  MY3 14 
MY3 N2   N2   N 0 1 N N N 34.847 32.324 31.004 -2.963 1.134  -0.003 N2   MY3 15 
MY3 N3   N3   N 0 1 N N N 35.956 37.525 33.601 2.024  -0.898 -0.010 N3   MY3 16 
MY3 O4   O4   O 0 1 N N N 36.749 37.152 31.463 1.216  -2.794 0.811  O4   MY3 17 
MY3 O6   O6   O 0 1 N N N 33.461 33.371 32.476 -2.654 -0.608 -1.342 O6   MY3 18 
MY3 O7   O7   O 0 1 N N N 33.355 31.653 28.659 -5.127 0.035  0.986  O7   MY3 19 
MY3 O8   O8   O 0 1 N N N 33.296 29.535 29.343 -6.621 0.908  -0.389 O8   MY3 20 
MY3 O57  O57  O 0 1 N N N 34.138 36.263 30.933 -1.189 -2.636 -0.186 O57  MY3 21 
MY3 H2   H2   H 0 1 N N N 35.135 40.478 34.715 4.946  -0.933 -1.603 H2   MY3 22 
MY3 H201 1H20 H 0 0 N N N 36.611 33.183 30.549 -1.630 1.495  1.326  H201 MY3 23 
MY3 H202 2H20 H 0 0 N N N 35.933 32.367 29.308 -2.292 2.808  0.648  H202 MY3 24 
MY3 H3   H3   H 0 1 N N N 34.773 42.747 33.665 6.465  0.919  -2.172 H3   MY3 25 
MY3 H4   H4   H 0 1 N N N 36.190 43.476 31.699 6.655  2.861  -0.670 H4   MY3 26 
MY3 H5   H5   H 0 1 N N N 37.969 41.932 30.786 5.323  2.952  1.400  H5   MY3 27 
MY3 H6   H6   H 0 1 N N N 38.329 39.666 31.835 3.802  1.101  1.967  H6   MY3 28 
MY3 H7C1 1H7C H 0 0 N N N 36.921 38.638 35.082 3.264  -1.245 1.646  H7C1 MY3 29 
MY3 H7C2 2H7C H 0 0 N N N 37.963 38.140 33.665 3.739  -2.092 0.155  H7C2 MY3 30 
MY3 H9   H9   H 0 1 N N N 34.111 35.952 32.986 -0.243 -1.338 -1.487 H9   MY3 31 
MY3 H101 1H10 H 0 0 N N N 35.952 34.351 32.980 -0.253 0.567  0.151  H101 MY3 32 
MY3 H102 2H10 H 0 0 N N N 36.112 34.559 31.137 -1.121 -0.474 1.304  H102 MY3 33 
MY3 H121 1H12 H 0 0 N N N 34.480 30.310 31.292 -4.396 2.544  -0.602 H121 MY3 34 
MY3 H122 2H12 H 0 0 N N N 33.006 31.438 31.446 -4.195 1.158  -1.701 H122 MY3 35 
MY3 HA   HA   H 0 1 N N N 35.250 37.280 34.266 1.868  -0.087 -0.520 HA   MY3 36 
MY3 H8   H8   H 0 1 N N N 33.016 29.394 28.446 -7.345 0.448  0.059  H8   MY3 37 
MY3 H57  H57  H 0 1 N N N 33.206 36.336 31.104 -1.246 -2.753 0.772  H57  MY3 38 
# 
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 
MY3 C1  C2   SING Y N 1  
MY3 C1  C6   DOUB Y N 2  
MY3 C1  C7   SING N N 3  
MY3 C2  C3   DOUB Y N 4  
MY3 C2  H2   SING N N 5  
MY3 N20 N2   SING N N 6  
MY3 N20 H201 SING N N 7  
MY3 N20 H202 SING N N 8  
MY3 C3  C4   SING Y N 9  
MY3 C3  H3   SING N N 10 
MY3 C4  C5   DOUB Y N 11 
MY3 C4  H4   SING N N 12 
MY3 C5  C6   SING Y N 13 
MY3 C5  H5   SING N N 14 
MY3 C6  H6   SING N N 15 
MY3 C7  N3   SING N N 16 
MY3 C7  H7C1 SING N N 17 
MY3 C7  H7C2 SING N N 18 
MY3 C9  C10  SING N N 19 
MY3 C9  C15  SING N N 20 
MY3 C9  O57  SING N N 21 
MY3 C9  H9   SING N N 22 
MY3 C10 C11  SING N N 23 
MY3 C10 H101 SING N N 24 
MY3 C10 H102 SING N N 25 
MY3 C11 N2   SING N N 26 
MY3 C11 O6   DOUB N N 27 
MY3 C15 N3   SING N N 28 
MY3 C15 O4   DOUB N N 29 
MY3 C12 C13  SING N N 30 
MY3 C12 N2   SING N N 31 
MY3 C12 H121 SING N N 32 
MY3 C12 H122 SING N N 33 
MY3 C13 O7   DOUB N N 34 
MY3 C13 O8   SING N N 35 
MY3 N3  HA   SING N N 36 
MY3 O8  H8   SING N N 37 
MY3 O57 H57  SING N N 38 
# 
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 
MY3 SMILES           ACDLabs              10.04 O=C(O)CN(N)C(=O)CC(O)C(=O)NCc1ccccc1                                                                                                     
MY3 InChI            InChI                1.02b InChI=1/C13H17N3O5/c14-16(8-12(19)20)11(18)6-10(17)13(21)15-7-9-4-2-1-3-5-9/h1-5,10,17H,6-8,14H2,(H,15,21)(H,19,20)/t10-/m0/s1/f/h15,19H 
MY3 InChIKey         InChI                1.02b ROPIKOKIAWFVJE-YVFHKEREDB                                                                                                                
MY3 SMILES_CANONICAL CACTVS               3.341 NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCc1ccccc1                                                                                                 
MY3 SMILES           CACTVS               3.341 NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCc1ccccc1                                                                                                  
MY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNC(=O)[C@H](CC(=O)N(CC(=O)O)N)O                                                                                               
MY3 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNC(=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 
MY3 "SYSTEMATIC NAME" ACDLabs              10.04 "{1-[(3S)-4-(benzylamino)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid"           
MY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[(3S)-3-hydroxy-4-oxo-4-(phenylmethylamino)butanoyl]amino]ethanoic acid" 
# 
