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 #