data_MY4
# 
_chem_comp.id                                    MY4 
_chem_comp.name                                  "(1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANOYL}HYDRAZINO)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 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                        309.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MY4 
_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 
MY4 C1   C1   C 0 1 Y N N 39.207 41.298 38.192 7.635  0.616  0.439  C1   MY4 1  
MY4 C2   C2   C 0 1 Y N N 38.852 40.037 38.730 7.235  -0.242 -0.568 C2   MY4 2  
MY4 N20  N20  N 0 1 N N N 36.919 32.096 30.044 -3.274 2.168  0.355  N20  MY4 3  
MY4 C3   C3   C 0 1 Y N N 38.002 39.165 37.996 5.912  -0.266 -0.971 C3   MY4 4  
MY4 C4   C4   C 0 1 Y N N 37.497 39.544 36.714 4.990  0.567  -0.365 C4   MY4 5  
MY4 C5   C5   C 0 1 Y N N 37.857 40.819 36.180 5.392  1.429  0.639  C5   MY4 6  
MY4 C6   C6   C 0 1 Y N N 38.712 41.691 36.921 6.713  1.449  1.044  C6   MY4 7  
MY4 C9   C9   C 0 1 N N S 35.576 35.605 32.286 -0.932 -1.378 -0.240 C9   MY4 8  
MY4 C10  C10  C 0 1 N N N 36.161 34.433 31.487 -1.587 -0.033 0.078  C10  MY4 9  
MY4 C11  C11  C 0 1 N N N 35.270 33.185 31.495 -2.990 -0.014 -0.470 C11  MY4 10 
MY4 C15  C15  C 0 1 N N N 36.650 36.602 32.775 0.509  -1.352 0.198  C15  MY4 11 
MY4 C12  C12  C 0 1 N N N 34.983 30.812 30.698 -5.128 1.095  -0.839 C12  MY4 12 
MY4 C13  C13  C 0 1 N N N 34.206 30.702 29.401 -6.082 0.575  0.205  C13  MY4 13 
MY4 C14  C14  C 0 1 N N N 37.355 37.824 34.854 2.781  -0.489 0.028  C14  MY4 14 
MY4 N2   N2   N 0 1 N N N 35.721 32.078 30.764 -3.763 1.078  -0.307 N2   MY4 15 
MY4 N3   N3   N 0 1 N N N 36.487 36.913 34.126 1.380  -0.514 -0.398 N3   MY4 16 
MY4 O4   O4   O 0 1 N N N 37.541 37.067 32.064 0.886  -2.085 1.088  O4   MY4 17 
MY4 O6   O6   O 0 1 N N N 34.211 33.145 32.130 -3.425 -0.983 -1.057 O6   MY4 18 
MY4 O7   O7   O 0 1 N N N 33.845 29.435 29.123 -7.395 0.500  -0.063 O7   MY4 19 
MY4 O8   O8   O 0 1 N N N 33.901 31.614 28.638 -5.664 0.225  1.283  O8   MY4 20 
MY4 O14  O14  O 0 1 N N N 34.650 36.295 31.438 -1.622 -2.420 0.453  O14  MY4 21 
MY4 C16  C16  C 0 1 N N N 36.597 38.604 35.941 3.549  0.541  -0.803 C16  MY4 22 
MY4 H1   H1   H 0 1 N N N 39.854 41.960 38.748 8.668  0.634  0.754  H1   MY4 23 
MY4 H2   H2   H 0 1 N N N 39.227 39.738 39.698 7.955  -0.893 -1.041 H2   MY4 24 
MY4 H201 1H20 H 0 0 N N N 37.438 32.917 30.282 -2.331 1.941  0.631  H201 MY4 25 
MY4 H202 2H20 H 0 0 N N N 36.720 32.100 29.064 -3.207 2.912  -0.323 H202 MY4 26 
MY4 H3   H3   H 0 1 N N N 37.735 38.205 38.412 5.599  -0.936 -1.758 H3   MY4 27 
MY4 H5   H5   H 0 1 N N N 37.482 41.124 35.214 4.672  2.080  1.112  H5   MY4 28 
MY4 H6   H6   H 0 1 N N N 38.983 42.653 36.512 7.026  2.119  1.832  H6   MY4 29 
MY4 H9   H9   H 0 1 N N N 35.091 35.195 33.184 -0.982 -1.562 -1.314 H9   MY4 30 
MY4 H101 1H10 H 0 0 N N N 37.114 34.157 31.962 -1.008 0.770  -0.379 H101 MY4 31 
MY4 H102 2H10 H 0 0 N N N 36.287 34.758 30.444 -1.616 0.110  1.158  H102 MY4 32 
MY4 H121 1H12 H 0 0 N N N 35.704 29.983 30.747 -5.401 2.117  -1.104 H121 MY4 33 
MY4 H122 2H12 H 0 0 N N N 34.279 30.765 31.542 -5.180 0.464  -1.726 H122 MY4 34 
MY4 H141 1H14 H 0 0 N N N 37.762 38.551 34.136 2.836  -0.218 1.082  H141 MY4 35 
MY4 H142 2H14 H 0 0 N N N 38.153 37.239 35.335 3.223  -1.475 -0.117 H142 MY4 36 
MY4 HA   HA   H 0 1 N N N 35.731 36.485 34.621 1.079  0.072  -1.110 HA   MY4 37 
MY4 H7   H7   H 0 1 N N N 33.362 29.415 28.305 -8.007 0.166  0.607  H7   MY4 38 
MY4 H14  H14  H 0 1 N N N 33.840 36.448 31.911 -1.554 -2.220 1.397  H14  MY4 39 
MY4 H161 1H16 H 0 0 N N N 35.826 39.211 35.443 3.495  0.270  -1.858 H161 MY4 40 
MY4 H162 2H16 H 0 0 N N N 36.159 37.882 36.646 3.107  1.527  -0.658 H162 MY4 41 
# 
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 
MY4 C1  C2   DOUB Y N 1  
MY4 C1  C6   SING Y N 2  
MY4 C1  H1   SING N N 3  
MY4 C2  C3   SING Y N 4  
MY4 C2  H2   SING N N 5  
MY4 N20 N2   SING N N 6  
MY4 N20 H201 SING N N 7  
MY4 N20 H202 SING N N 8  
MY4 C3  C4   DOUB Y N 9  
MY4 C3  H3   SING N N 10 
MY4 C4  C5   SING Y N 11 
MY4 C4  C16  SING N N 12 
MY4 C5  C6   DOUB Y N 13 
MY4 C5  H5   SING N N 14 
MY4 C6  H6   SING N N 15 
MY4 C9  C10  SING N N 16 
MY4 C9  C15  SING N N 17 
MY4 C9  O14  SING N N 18 
MY4 C9  H9   SING N N 19 
MY4 C10 C11  SING N N 20 
MY4 C10 H101 SING N N 21 
MY4 C10 H102 SING N N 22 
MY4 C11 N2   SING N N 23 
MY4 C11 O6   DOUB N N 24 
MY4 C15 N3   SING N N 25 
MY4 C15 O4   DOUB N N 26 
MY4 C12 C13  SING N N 27 
MY4 C12 N2   SING N N 28 
MY4 C12 H121 SING N N 29 
MY4 C12 H122 SING N N 30 
MY4 C13 O7   SING N N 31 
MY4 C13 O8   DOUB N N 32 
MY4 C14 N3   SING N N 33 
MY4 C14 C16  SING N N 34 
MY4 C14 H141 SING N N 35 
MY4 C14 H142 SING N N 36 
MY4 N3  HA   SING N N 37 
MY4 O7  H7   SING N N 38 
MY4 O14 H14  SING N N 39 
MY4 C16 H161 SING N N 40 
MY4 C16 H162 SING N N 41 
# 
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 
MY4 SMILES           ACDLabs              10.04 O=C(O)CN(N)C(=O)CC(O)C(=O)NCCc1ccccc1                                                                                                        
MY4 InChI            InChI                1.02b InChI=1/C14H19N3O5/c15-17(9-13(20)21)12(19)8-11(18)14(22)16-7-6-10-4-2-1-3-5-10/h1-5,11,18H,6-9,15H2,(H,16,22)(H,20,21)/t11-/m0/s1/f/h16,20H 
MY4 InChIKey         InChI                1.02b FAEIAIPIEHOWKC-QALNYRBMDB                                                                                                                    
MY4 SMILES_CANONICAL CACTVS               3.341 NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc1ccccc1                                                                                                    
MY4 SMILES           CACTVS               3.341 NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCCc1ccccc1                                                                                                     
MY4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCNC(=O)[C@H](CC(=O)N(CC(=O)O)N)O                                                                                                  
MY4 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCNC(=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 
MY4 "SYSTEMATIC NAME" ACDLabs              10.04 "(1-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}hydrazino)acetic acid" 
MY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]amino]ethanoic acid"   
# 
