data_MDO
# 
_chem_comp.id                                    MDO 
_chem_comp.name                                  "{2-[(1S)-1-AMINOETHYL]-5-HYDROXY-4-METHYL-1H-IMIDAZOL-1-YL}ACETIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               "ALA, SER, GLY" 
_chem_comp.pdbx_synonyms                         "4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-15 
_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                        199.207 
_chem_comp.one_letter_code                       ASG 
_chem_comp.three_letter_code                     MDO 
_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 
MDO N    N    N 0 1 N N N 9.572  -16.772 11.295 2.743  1.167  0.484  N    MDO 1  
MDO CA   CA   C 0 1 N N S 8.875  -17.955 11.764 2.168  -0.182 0.400  CA   MDO 2  
MDO C1   C1   C 0 1 Y N N 9.734  -19.120 12.142 0.702  -0.126 0.747  C1   MDO 3  
MDO CB   CB   C 0 1 N N N 7.629  -18.311 10.979 2.889  -1.106 1.383  CB   MDO 4  
MDO N2   N2   N 0 1 Y N N 9.457  -20.352 11.804 0.204  0.284  1.880  N2   MDO 5  
MDO CA2  CA2  C 0 1 Y N N 10.456 -21.099 12.313 -1.134 0.196  1.835  CA2  MDO 6  
MDO C2   C2   C 0 1 Y N N 11.353 -20.178 13.006 -1.483 -0.288 0.622  C2   MDO 7  
MDO O2   O2   O 0 1 N N N 12.379 -20.498 13.613 -2.744 -0.525 0.177  O2   MDO 8  
MDO CB2  CB2  C 0 1 N N N 10.517 -22.450 12.200 -2.083 0.574  2.943  CB2  MDO 9  
MDO N3   N3   N 0 1 Y N N 10.818 -18.994 12.871 -0.320 -0.489 -0.072 N3   MDO 10 
MDO CA3  CA3  C 0 1 N N N 11.490 -17.821 13.363 -0.200 -1.006 -1.437 CA3  MDO 11 
MDO C    C    C 0 1 N N N 12.608 -17.314 12.388 -0.235 0.140  -2.414 C    MDO 12 
MDO O    O    O 0 1 N N N 12.424 -17.522 11.169 -0.348 1.274  -2.011 O    MDO 13 
MDO OXT  OXT  O 0 1 N Y N 13.784 -16.953 12.812 -0.140 -0.096 -3.732 OXT  MDO 14 
MDO H    1HN  H 0 1 N N N 8.986  -15.977 11.037 2.611  1.480  1.434  H    MDO 15 
MDO H2   2HN  H 0 1 N Y N 10.183 -17.017 10.516 3.738  1.067  0.348  H2   MDO 16 
MDO HCA  HCA  H 0 1 N N N 8.485  -17.621 12.754 2.287  -0.565 -0.612 HCA  MDO 17 
MDO HB1  1HC  H 0 1 N N N 7.093  -19.220 11.339 3.949  -1.146 1.133  HB1  MDO 18 
MDO HB2  2HC  H 0 1 N N N 7.870  -18.409 9.895  2.770  -0.722 2.397  HB2  MDO 19 
MDO HB3  3HC  H 0 1 N N N 6.933  -17.441 10.944 2.463  -2.107 1.321  HB3  MDO 20 
MDO HO2  HO2  H 0 1 N N N 12.963 -19.899 14.064 -3.049 0.288  -0.246 HO2  MDO 21 
MDO HB21 1HB2 H 0 0 N N N 9.561  -22.858 12.605 -2.361 1.623  2.842  HB21 MDO 22 
MDO HB22 2HB2 H 0 0 N N N 10.444 -22.693 11.114 -2.977 -0.046 2.883  HB22 MDO 23 
MDO HB23 3HB2 H 0 0 N N N 11.344 -23.068 12.621 -1.596 0.418  3.906  HB23 MDO 24 
MDO HA31 1HA3 H 0 0 N N N 11.898 -17.993 14.386 0.741  -1.543 -1.541 HA31 MDO 25 
MDO HA32 2HA3 H 0 0 N N N 10.762 -17.009 13.594 -1.029 -1.683 -1.643 HA32 MDO 26 
MDO HXT  HXT  H 0 1 N Y N 14.461 -16.645 12.221 -0.162 0.639  -4.358 HXT  MDO 27 
# 
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 
MDO N   CA   SING N N 1  
MDO N   H    SING N N 2  
MDO N   H2   SING N N 3  
MDO CA  C1   SING N N 4  
MDO CA  CB   SING N N 5  
MDO CA  HCA  SING N N 6  
MDO C1  N2   DOUB Y N 7  
MDO C1  N3   SING Y N 8  
MDO CB  HB1  SING N N 9  
MDO CB  HB2  SING N N 10 
MDO CB  HB3  SING N N 11 
MDO N2  CA2  SING Y N 12 
MDO CA2 C2   DOUB Y N 13 
MDO CA2 CB2  SING N N 14 
MDO C2  O2   SING N N 15 
MDO C2  N3   SING Y N 16 
MDO O2  HO2  SING N N 17 
MDO CB2 HB21 SING N N 18 
MDO CB2 HB22 SING N N 19 
MDO CB2 HB23 SING N N 20 
MDO N3  CA3  SING N N 21 
MDO CA3 C    SING N N 22 
MDO CA3 HA31 SING N N 23 
MDO CA3 HA32 SING N N 24 
MDO C   O    DOUB N N 25 
MDO C   OXT  SING N N 26 
MDO OXT HXT  SING N N 27 
# 
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 
MDO SMILES           ACDLabs              10.04 "O=C(O)Cn1c(O)c(nc1C(N)C)C"                                                                           
MDO InChI            InChI                1.02b "InChI=1/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1/f/h12H" 
MDO InChIKey         InChI                1.02b GYCBVEGTLQBIBF-GDERDCLRDE                                                                             
MDO SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)c1nc(C)c(O)n1CC(O)=O"                                                                       
MDO SMILES           CACTVS               3.341 "C[CH](N)c1nc(C)c(O)n1CC(O)=O"                                                                        
MDO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(n(c(n1)[C@H](C)N)CC(=O)O)O"                                                                     
MDO SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c(n(c(n1)C(C)N)CC(=O)O)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 
MDO "SYSTEMATIC NAME" ACDLabs              10.04 "{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid"  
MDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-imidazol-1-yl]ethanoic acid" 
# 
