data_IZO
# 
_chem_comp.id                                    IZO 
_chem_comp.name                                  "(2S)-2-AMINOHEX-5-YNOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-09 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        127.141 
_chem_comp.one_letter_code                       M 
_chem_comp.three_letter_code                     IZO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2XO3 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
IZO N    N    N 0 1 N N N Y Y N -19.211 41.139 5.247 0.741  1.827  0.122  N    IZO 1  
IZO CA   CA   C 0 1 N N S Y N N -18.623 40.814 3.932 0.682  0.408  0.493  CA   IZO 2  
IZO C    C    C 0 1 N N N Y N Y -19.172 39.459 3.412 1.899  -0.303 -0.041 C    IZO 3  
IZO O    O    O 0 1 N N N Y N Y -19.010 39.130 2.226 2.534  0.184  -0.946 O    IZO 4  
IZO CB   CB   C 0 1 N N N N N N -17.109 40.740 4.040 -0.579 -0.223 -0.101 CB   IZO 5  
IZO CG   CG   C 0 1 N N N N N N -16.329 42.034 3.787 -1.816 0.414  0.535  CG   IZO 6  
IZO CD   CD   C 0 1 N N N N N N -14.942 41.873 4.217 -3.029 -0.193 -0.036 CD   IZO 7  
IZO CE   CE   C 0 1 N N N N N N -13.832 41.730 4.539 -3.997 -0.677 -0.492 CE   IZO 8  
IZO OXT  OXT  O 0 1 N Y N Y N Y -19.834 38.704 4.316 2.277  -1.477 0.488  OXT  IZO 9  
IZO H    HN1  H 0 1 N N N Y Y N -18.483 41.212 5.929 0.766  1.938  -0.881 HN1  IZO 10 
IZO H2   HN2  H 0 1 N Y N Y Y N -19.701 42.009 5.187 -0.031 2.339  0.523  HN2  IZO 11 
IZO HA   HA   H 0 1 N N N Y N N -18.899 41.608 3.223 0.656  0.317  1.579  HA   IZO 12 
IZO HB1C HB1C H 0 0 N N N N N N -16.875 40.418 5.065 -0.596 -0.055 -1.178 HB1C IZO 13 
IZO HB2C HB2C H 0 0 N N N N N N -16.795 40.051 3.242 -0.578 -1.295 0.100  HB2C IZO 14 
IZO HXT  HXT  H 0 1 N Y N Y N Y -20.142 37.908 3.899 3.064  -1.895 0.112  HXT  IZO 15 
IZO HG1C HG1C H 0 0 N N N N N N -16.352 42.268 2.712 -1.798 0.245  1.612  HG1C IZO 16 
IZO HG2C HG2C H 0 0 N N N N N N -16.792 42.853 4.358 -1.817 1.485  0.335  HG2C IZO 17 
IZO HE   HE   H 0 1 N N N N N N -12.822 41.600 4.832 -4.862 -1.110 -0.900 HE   IZO 18 
# 
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 
IZO N   CA   SING N N 1  
IZO CA  C    SING N N 2  
IZO CA  CB   SING N N 3  
IZO C   O    DOUB N N 4  
IZO C   OXT  SING N N 5  
IZO CB  CG   SING N N 6  
IZO CG  CD   SING N N 7  
IZO CD  CE   TRIP N N 8  
IZO N   H    SING N N 9  
IZO N   H2   SING N N 10 
IZO CA  HA   SING N N 11 
IZO CB  HB1C SING N N 12 
IZO CB  HB2C SING N N 13 
IZO OXT HXT  SING N N 14 
IZO CG  HG1C SING N N 15 
IZO CG  HG2C SING N N 16 
IZO CE  HE   SING N N 17 
# 
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 
IZO SMILES           ACDLabs              10.04 "O=C(O)C(N)CCC#C"                                                     
IZO SMILES_CANONICAL CACTVS               3.352 "N[C@@H](CCC#C)C(O)=O"                                                
IZO SMILES           CACTVS               3.352 "N[CH](CCC#C)C(O)=O"                                                  
IZO SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C#CCC[C@@H](C(=O)O)N"                                                
IZO SMILES           "OpenEye OEToolkits" 1.6.1 "C#CCCC(C(=O)O)N"                                                     
IZO InChI            InChI                1.03  "InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1" 
IZO InChIKey         InChI                1.03  SCGJGNWMYSYORS-YFKPBYRVSA-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 
IZO "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-aminohex-5-ynoic acid" 
IZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-aminohex-5-ynoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IZO "Create component"  2010-08-09 EBI  
IZO "Modify descriptor" 2011-06-04 RCSB 
IZO "Modify backbone"   2023-11-03 PDBE 
# 
