data_MY5
# 
_chem_comp.id                                    MY5 
_chem_comp.name                                  "{1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]AMINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4 O6" 
_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                        366.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MY5 
_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 
MY5 N1   N1   N 0 1 N N N 35.057 32.206 30.985 4.616  -1.240 -0.310 N1   MY5 1  
MY5 N2   N2   N 0 1 N N N 36.279 32.105 30.221 3.947  -2.276 0.278  N2   MY5 2  
MY5 C3   C3   C 0 1 N N N 34.055 31.117 30.948 5.974  -1.441 -0.821 C3   MY5 3  
MY5 C4   C4   C 0 1 N N N 34.811 33.280 31.777 4.025  -0.034 -0.421 C4   MY5 4  
MY5 O5   O5   O 0 1 N N N 33.786 33.367 32.447 4.618  0.886  -0.944 O5   MY5 5  
MY5 C6   C6   C 0 1 N N N 33.563 30.755 29.580 6.970  -1.134 0.268  C6   MY5 6  
MY5 O7   O7   O 0 1 N N N 33.325 31.670 28.751 6.585  -0.783 1.358  O7   MY5 7  
MY5 O8   O8   O 0 1 N N N 33.390 29.528 29.339 8.285  -1.249 0.026  O8   MY5 8  
MY5 C9   C9   C 0 1 N N N 35.818 34.418 31.915 2.628  0.172  0.104  C9   MY5 9  
MY5 C10  C10  C 0 1 N N S 35.209 35.832 32.010 2.197  1.619  -0.146 C10  MY5 10 
MY5 C11  C11  C 0 1 N N N 36.234 36.901 32.314 0.758  1.793  0.267  C11  MY5 11 
MY5 O12  O12  O 0 1 N N N 36.644 37.039 33.457 0.477  2.526  1.192  O12  MY5 12 
MY5 N13  N13  N 0 1 N N N 36.673 37.669 31.275 -0.216 1.135  -0.392 N13  MY5 13 
MY5 C14  C14  C 0 1 N N S 38.027 38.250 31.281 -1.615 1.305  0.009  C14  MY5 14 
MY5 C15  C15  C 0 1 N N N 38.522 38.383 29.824 -2.194 2.546  -0.672 C15  MY5 15 
MY5 C16  C16  C 0 1 N N N 38.003 39.596 32.002 -2.406 0.090  -0.402 C16  MY5 16 
MY5 O17  O17  O 0 1 N N N 39.060 40.172 32.246 -1.856 -0.827 -0.975 O17  MY5 17 
MY5 N18  N18  N 0 1 N N N 36.773 40.087 32.347 -3.725 0.023  -0.135 N18  MY5 18 
MY5 C19  C19  C 0 1 N N N 36.602 41.363 33.055 -4.495 -1.158 -0.535 C19  MY5 19 
MY5 C20  C20  C 0 1 Y N N 34.590 44.473 30.671 -8.573 -0.664 0.635  C20  MY5 20 
MY5 C21  C21  C 0 1 Y N N 34.640 44.570 32.090 -8.154 -0.230 -0.609 C21  MY5 21 
MY5 C22  C22  C 0 1 Y N N 35.290 43.561 32.852 -6.834 -0.390 -0.987 C22  MY5 22 
MY5 C23  C23  C 0 1 Y N N 35.900 42.444 32.206 -5.934 -0.983 -0.122 C23  MY5 23 
MY5 C24  C24  C 0 1 Y N N 35.847 42.352 30.780 -6.355 -1.422 1.119  C24  MY5 24 
MY5 C25  C25  C 0 1 Y N N 35.195 43.363 30.015 -7.674 -1.259 1.499  C25  MY5 25 
MY5 O28  O28  O 0 1 N N N 34.591 36.172 30.762 3.022  2.500  0.619  O28  MY5 26 
MY5 H2N1 1H2N H 0 0 N N N 36.859 32.896 30.414 3.044  -1.921 0.552  H2N1 MY5 27 
MY5 H2N2 2H2N H 0 0 N N N 36.062 32.082 29.245 3.783  -2.962 -0.443 H2N2 MY5 28 
MY5 H3C1 1H3C H 0 0 N N N 33.180 31.481 31.506 6.093  -2.476 -1.141 H3C1 MY5 29 
MY5 H3C2 2H3C H 0 0 N N N 34.520 30.220 31.383 6.146  -0.777 -1.668 H3C2 MY5 30 
MY5 H8   H8   H 0 1 N N N 33.061 29.422 28.454 8.925  -1.052 0.724  H8   MY5 31 
MY5 H9C1 1H9C H 0 0 N N N 36.423 34.406 30.996 2.608  -0.033 1.174  H9C1 MY5 32 
MY5 H9C2 2H9C H 0 0 N N N 36.393 34.242 32.836 1.944  -0.504 -0.409 H9C2 MY5 33 
MY5 H10  H10  H 0 1 N N N 34.484 35.801 32.836 2.302  1.851  -1.205 H10  MY5 34 
MY5 H13  H13  H 0 1 N N N 36.067 37.840 30.498 0.009  0.550  -1.132 H13  MY5 35 
MY5 H14  H14  H 0 1 N N N 38.727 37.597 31.823 -1.670 1.425  1.091  H14  MY5 36 
MY5 H151 1H15 H 0 0 N N N 39.155 37.520 29.572 -1.622 3.425  -0.374 H151 MY5 37 
MY5 H152 2H15 H 0 0 N N N 39.106 39.309 29.718 -2.138 2.426  -1.754 H152 MY5 38 
MY5 H153 3H15 H 0 0 N N N 37.658 38.415 29.144 -3.235 2.672  -0.374 H153 MY5 39 
MY5 H18  H18  H 0 1 N N N 35.959 39.557 32.108 -4.165 0.756  0.323  H18  MY5 40 
MY5 H191 1H19 H 0 0 N N N 37.606 41.739 33.299 -4.439 -1.278 -1.617 H191 MY5 41 
MY5 H192 2H19 H 0 0 N N N 35.991 41.180 33.951 -4.082 -2.042 -0.049 H192 MY5 42 
MY5 H20  H20  H 0 1 N N N 34.095 45.239 30.093 -9.604 -0.538 0.931  H20  MY5 43 
MY5 H21  H21  H 0 1 N N N 34.183 45.412 32.589 -8.857 0.235  -1.284 H21  MY5 44 
MY5 H22  H22  H 0 1 N N N 35.322 43.640 33.929 -6.506 -0.050 -1.959 H22  MY5 45 
MY5 H24  H24  H 0 1 N N N 36.304 41.511 30.279 -5.652 -1.887 1.794  H24  MY5 46 
MY5 H25  H25  H 0 1 N N N 35.160 43.287 28.938 -8.002 -1.598 2.471  H25  MY5 47 
MY5 H28  H28  H 0 1 N N N 33.652 36.247 30.883 2.900  2.261  1.548  H28  MY5 48 
# 
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 
MY5 N1  N2   SING N N 1  
MY5 N1  C3   SING N N 2  
MY5 N1  C4   SING N N 3  
MY5 N2  H2N1 SING N N 4  
MY5 N2  H2N2 SING N N 5  
MY5 C3  C6   SING N N 6  
MY5 C3  H3C1 SING N N 7  
MY5 C3  H3C2 SING N N 8  
MY5 C4  O5   DOUB N N 9  
MY5 C4  C9   SING N N 10 
MY5 C6  O7   DOUB N N 11 
MY5 C6  O8   SING N N 12 
MY5 O8  H8   SING N N 13 
MY5 C9  C10  SING N N 14 
MY5 C9  H9C1 SING N N 15 
MY5 C9  H9C2 SING N N 16 
MY5 C10 C11  SING N N 17 
MY5 C10 O28  SING N N 18 
MY5 C10 H10  SING N N 19 
MY5 C11 O12  DOUB N N 20 
MY5 C11 N13  SING N N 21 
MY5 N13 C14  SING N N 22 
MY5 N13 H13  SING N N 23 
MY5 C14 C15  SING N N 24 
MY5 C14 C16  SING N N 25 
MY5 C14 H14  SING N N 26 
MY5 C15 H151 SING N N 27 
MY5 C15 H152 SING N N 28 
MY5 C15 H153 SING N N 29 
MY5 C16 O17  DOUB N N 30 
MY5 C16 N18  SING N N 31 
MY5 N18 C19  SING N N 32 
MY5 N18 H18  SING N N 33 
MY5 C19 C23  SING N N 34 
MY5 C19 H191 SING N N 35 
MY5 C19 H192 SING N N 36 
MY5 C20 C21  DOUB Y N 37 
MY5 C20 C25  SING Y N 38 
MY5 C20 H20  SING N N 39 
MY5 C21 C22  SING Y N 40 
MY5 C21 H21  SING N N 41 
MY5 C22 C23  DOUB Y N 42 
MY5 C22 H22  SING N N 43 
MY5 C23 C24  SING Y N 44 
MY5 C24 C25  DOUB Y N 45 
MY5 C24 H24  SING N N 46 
MY5 C25 H25  SING N N 47 
MY5 O28 H28  SING N N 48 
# 
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 
MY5 SMILES           ACDLabs              10.04 O=C(O)CN(N)C(=O)CC(O)C(=O)NC(C(=O)NCc1ccccc1)C                                                                                                                                  
MY5 InChI            InChI                1.02b InChI=1/C16H22N4O6/c1-10(15(25)18-8-11-5-3-2-4-6-11)19-16(26)12(21)7-13(22)20(17)9-14(23)24/h2-6,10,12,21H,7-9,17H2,1H3,(H,18,25)(H,19,26)(H,23,24)/t10-,12-/m0/s1/f/h18-19,23H 
MY5 InChIKey         InChI                1.02b JZPDINAZOJYWHO-ASZDMLMCDT                                                                                                                                                       
MY5 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@@H](O)CC(=O)N(N)CC(O)=O)C(=O)NCc1ccccc1                                                                                                                         
MY5 SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](O)CC(=O)N(N)CC(O)=O)C(=O)NCc1ccccc1                                                                                                                            
MY5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)N(CC(=O)O)N)O                                                                                                                         
MY5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NCc1ccccc1)NC(=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 
MY5 "SYSTEMATIC NAME" ACDLabs              10.04 "{1-[(3S)-4-{[(1S)-2-(benzylamino)-1-methyl-2-oxoethyl]amino}-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid"        
MY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[(3S)-3-hydroxy-4-oxo-4-[[(2S)-1-oxo-1-(phenylmethylamino)propan-2-yl]amino]butanoyl]amino]ethanoic acid" 
# 
