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 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 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.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 175 N N N 0 1 N N N Y Y N 99.942 43.781 81.690 -0.893 3.245 0.493 N 175 1 175 CA C0 C 0 1 N N S Y N N 101.121 43.579 82.499 -1.119 1.845 0.059 C0 175 2 175 C2 C2 C 0 1 N N S Y N N 101.775 44.821 83.113 0.150 1.041 0.309 C2 175 3 175 CB CB C 0 1 N N N 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 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 N N N 103.048 46.626 83.576 2.483 1.294 0.369 C3 175 6 175 C5 C5 C 0 1 N N N 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 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 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 Y N N 101.031 45.544 84.095 0.590 1.033 1.683 N0 175 10 175 C0 CA C 0 1 N N N Y 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 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 Y N Y 98.802 46.671 82.613 -0.424 -0.739 2.934 C 175 13 175 O O O 0 1 N N N Y N Y 99.233 46.711 81.468 0.430 -1.570 2.664 O 175 14 175 OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.653 -1.054 3.419 OXT 175 15 175 H H H 0 1 N N N Y Y N 100.150 44.454 80.952 -0.897 3.418 1.464 H 175 16 175 H2 H2 H 0 1 N Y N Y Y N 99.507 42.954 81.281 -0.955 3.943 -0.202 H2 175 17 175 HA HC0 H 0 1 N N N Y N N 100.759 43.031 83.400 -1.936 1.432 0.661 HC0 175 18 175 HC2 HC2 H 0 1 N N N Y N N 102.312 43.923 82.727 -0.006 0.001 0.002 HC2 175 19 175 HB1 HB1 H 0 1 N N N N N N 102.375 43.216 80.711 -1.523 2.852 -1.818 HB1 175 20 175 HB2 HB2 H 0 1 N N N N N N 103.049 42.600 82.324 -0.814 1.237 -2.007 HB2 175 21 175 HB3 HB3 H 0 1 N N N N N N 101.710 41.797 81.326 -2.511 1.407 -1.543 HB3 175 22 175 HN2A HN2A H 0 0 N N N 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 N N N 103.917 47.321 83.645 2.876 0.316 0.068 H3 175 24 175 H41 H41 H 0 1 N N N N N N 104.076 48.266 82.665 3.156 3.315 0.522 H41 175 25 175 H42 H42 H 0 1 N N N N N N 105.116 47.101 83.301 3.907 2.386 -0.796 H42 175 26 175 HA1 HA1 H 0 1 N N N Y N N 99.375 46.584 84.553 -1.278 1.182 2.586 HA1 175 27 175 HA2 HA2 H 0 1 N N N Y N N 99.131 45.010 83.722 0.126 1.173 3.707 HA2 175 28 175 HN51 HN51 H 0 0 N N N N N N 104.252 47.713 85.645 5.603 2.322 0.813 HN51 175 29 175 HN52 HN52 H 0 0 N N N 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 Y N Y -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 CA SING N N 1 175 N H SING N N 2 175 N H2 SING N N 3 175 CA C2 SING N N 4 175 CA CB SING N N 5 175 CA HA 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 C0 SING N N 23 175 C0 C SING N N 24 175 C0 HA1 SING N N 25 175 C0 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 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" 175 InChI InChI 1.03 "InChI=1S/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" 175 InChIKey InChI 1.03 MOTCYKZNVUEYFO-VPLCAKHXSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 175 "Create component" 2004-05-23 RCSB 175 "Modify descriptor" 2011-06-04 RCSB 175 "Modify backbone" 2023-11-03 PDBE #