data_175
# 
_chem_comp.id                                    175 
_chem_comp.name                                  3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               "ALA, SER, GLY" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-23 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        216.238 
_chem_comp.one_letter_code                       ASG 
_chem_comp.three_letter_code                     175 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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                  RCSB 
# 
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 
175 N    N    N 0 1 N N N 99.942  43.781 81.690 -0.893 3.245  0.493  N    175 1  
175 C0   C0   C 0 1 N N S 101.121 43.579 82.499 -1.119 1.845  0.059  C0   175 2  
175 C2   C2   C 0 1 N N S 101.775 44.821 83.113 0.150  1.041  0.309  C2   175 3  
175 CB   CB   C 0 1 N N N 102.139 42.756 81.699 -1.511 1.836  -1.411 CB   175 4  
175 N2   N2   N 0 1 N N N 102.861 45.359 82.824 1.287  1.613  -0.429 N2   175 5  
175 C3   C3   C 0 1 N N S 103.048 46.626 83.576 2.483  1.294  0.369  C3   175 6  
175 C5   C5   C 0 1 N N N 101.777 46.636 84.329 1.966  1.181  1.786  C5   175 7  
175 O6   O6   O 0 1 N N N 101.377 47.660 84.958 2.656  1.177  2.794  O6   175 8  
175 C4   C4   C 0 1 N N N 104.141 47.584 83.544 3.563  2.352  0.232  C4   175 9  
175 N0   N0   N 0 1 N N N 101.031 45.544 84.095 0.590  1.033  1.683  N0   175 10 
175 CA   CA   C 0 1 N N N 99.666  45.986 83.658 -0.297 0.747  2.794  CA   175 11 
175 N5   N5   N 0 1 N N N 104.192 48.337 84.840 4.667  2.040  1.080  N5   175 12 
175 C    C    C 0 1 N N N 98.802  46.671 82.613 -0.424 -0.739 2.934  C    175 13 
175 O    O    O 0 1 N N N 99.233  46.711 81.468 0.430  -1.570 2.664  O    175 14 
175 OXT  OXT  O 0 1 N Y N ?       ?      ?      -1.653 -1.054 3.419  OXT  175 15 
175 H    H    H 0 1 N N N 100.150 44.454 80.952 -0.897 3.418  1.464  H    175 16 
175 H2   HN2  H 0 1 N Y N 99.507  42.954 81.281 -0.955 3.943  -0.202 H2   175 17 
175 HC0  HC0  H 0 1 N N N 100.759 43.031 83.400 -1.936 1.432  0.661  HC0  175 18 
175 HC2  H2   H 0 1 N N N 102.312 43.923 82.727 -0.006 0.001  0.002  HC2  175 19 
175 HB1  1HB  H 0 1 N N N 102.375 43.216 80.711 -1.523 2.852  -1.818 HB1  175 20 
175 HB2  2HB  H 0 1 N N N 103.049 42.600 82.324 -0.814 1.237  -2.007 HB2  175 21 
175 HB3  3HB  H 0 1 N N N 101.710 41.797 81.326 -2.511 1.407  -1.543 HB3  175 22 
175 HN2A 2HN  H 0 0 N N N 102.953 45.502 81.818 1.179  2.627  -0.461 HN2A 175 23 
175 H3   H3   H 0 1 N N N 103.917 47.321 83.645 2.876  0.316  0.068  H3   175 24 
175 H41  1H4  H 0 1 N N N 104.076 48.266 82.665 3.156  3.315  0.522  H41  175 25 
175 H42  2H4  H 0 1 N N N 105.116 47.101 83.301 3.907  2.386  -0.796 H42  175 26 
175 HA1  1HA  H 0 1 N N N 99.375  46.584 84.553 -1.278 1.182  2.586  HA1  175 27 
175 HA2  2HA  H 0 1 N N N 99.131  45.010 83.722 0.126  1.173  3.707  HA2  175 28 
175 HN51 1HN5 H 0 0 N N N 104.252 47.713 85.645 5.603  2.322  0.813  HN51 175 29 
175 HN52 2HN5 H 0 0 N N N 104.959 49.009 84.818 4.549  1.371  1.832  HN52 175 30 
175 HXT  HXT  H 0 1 N Y N -0.540  0.428  -0.653 -1.767 -2.023 3.523  HXT  175 31 
# 
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 
175 N   C0   SING N N 1  
175 N   H    SING N N 2  
175 N   H2   SING N N 3  
175 C0  C2   SING N N 4  
175 C0  CB   SING N N 5  
175 C0  HC0  SING N N 6  
175 C2  N2   SING N N 7  
175 C2  N0   SING N N 8  
175 C2  HC2  SING N N 9  
175 CB  HB1  SING N N 10 
175 CB  HB2  SING N N 11 
175 CB  HB3  SING N N 12 
175 N2  C3   SING N N 13 
175 N2  HN2A SING N N 14 
175 C3  C5   SING N N 15 
175 C3  C4   SING N N 16 
175 C3  H3   SING N N 17 
175 C5  O6   DOUB N N 18 
175 C5  N0   SING N N 19 
175 C4  N5   SING N N 20 
175 C4  H41  SING N N 21 
175 C4  H42  SING N N 22 
175 N0  CA   SING N N 23 
175 CA  C    SING N N 24 
175 CA  HA1  SING N N 25 
175 CA  HA2  SING N N 26 
175 N5  HN51 SING N N 27 
175 N5  HN52 SING N N 28 
175 C   O    DOUB N N 29 
175 C   OXT  SING N N 30 
175 OXT HXT  SING N N 31 
# 
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 
175 SMILES           ACDLabs              10.04 "O=C1N(CC(=O)O)C(NC1CN)C(N)C"                                                                                         
175 InChI            InChI                1.02b "InChI=1/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1/f/h13H" 
175 InChIKey         InChI                1.02b MOTCYKZNVUEYFO-TVBADRQIDM                                                                                             
175 SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(O)=O"                                                                            
175 SMILES           CACTVS               3.341 "C[CH](N)[CH]1N[CH](CN)C(=O)N1CC(O)=O"                                                                                
175 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C1NC(C(=O)N1CC(=O)O)CN)N"                                                                                    
175 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C1NC(C(=O)N1CC(=O)O)CN)N"                                                                                         
# 
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 
175 "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S,4S)-2-[(1S)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid" 
175 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1S)-1-aminoethyl]-4-(aminomethyl)-5-oxo-imidazolidin-1-yl]ethanoic acid"    
# 
