data_MYN # _chem_comp.id MYN _chem_comp.name "(2S)-amino[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-12 _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 172.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYN _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 3KNL _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 MYN CA CA C 0 1 N N S Y N N -102.608 8.918 -24.262 -1.320 -0.832 -0.355 CA MYN 1 MYN N N N 0 1 N N N Y Y N -103.625 7.912 -23.929 -1.073 -0.589 -1.783 N MYN 2 MYN C C C 0 1 N N N Y N Y -101.981 9.497 -23.000 -2.313 0.177 0.161 C MYN 3 MYN CB CB C 0 1 N N R N N N -103.393 10.007 -25.010 -0.007 -0.698 0.420 CB MYN 4 MYN CG CG C 0 1 N N N N N N -103.649 9.574 -26.447 0.988 -1.743 -0.090 CG MYN 5 MYN CD CD C 0 1 N N N N N N -104.562 10.585 -27.155 2.368 -1.430 0.507 CD MYN 6 MYN NE NE N 0 1 N N N N N N -105.819 10.713 -26.398 2.739 -0.075 0.070 NE MYN 7 MYN CZ CZ C 0 1 N N N N N N -105.846 10.514 -25.006 1.781 0.910 0.088 CZ MYN 8 MYN N1 N1 N 0 1 N N N N N N -104.678 10.178 -24.312 0.524 0.648 0.237 N1 MYN 9 MYN NZ NZ N 0 1 N N N N N N -106.994 10.628 -24.355 2.173 2.220 -0.056 NZ MYN 10 MYN O O O 0 1 N N N Y N Y -101.830 10.718 -22.864 -2.496 1.208 -0.442 O MYN 11 MYN HA H4 H 0 1 N N N Y N N -101.782 8.497 -24.855 -1.720 -1.837 -0.221 H4 MYN 12 MYN H HN5 H 0 1 N N N Y Y N -104.022 7.547 -24.771 -0.701 0.336 -1.933 HN5 MYN 13 MYN H2 HNT H 0 1 N Y N Y Y N -103.201 7.169 -23.411 -0.460 -1.292 -2.168 HNT MYN 14 MYN OXT OXT O 0 1 N Y N Y N Y -101.561 8.616 -21.955 -2.994 -0.069 1.292 OXT MYN 15 MYN H20 H20 H 0 1 N N N N N N -102.824 10.948 -25.028 -0.197 -0.869 1.479 H20 MYN 16 MYN H21 H21 H 0 1 N N N N N N -102.690 9.516 -26.983 0.669 -2.737 0.225 H21 MYN 17 MYN H21A H21A H 0 0 N N N N N N -104.135 8.587 -26.446 1.037 -1.702 -1.178 H21A MYN 18 MYN H22 H22 H 0 1 N N N N N N -104.061 11.563 -27.205 2.319 -1.468 1.595 H22 MYN 19 MYN H22A H22A H 0 0 N N N N N N -104.780 10.234 -28.175 3.101 -2.151 0.142 H22A MYN 20 MYN HN23 HN23 H 0 0 N N N N N N -106.664 10.944 -26.880 3.643 0.119 -0.225 HN23 MYN 21 MYN HN26 HN26 H 0 0 N N N N N N -107.026 10.474 -23.367 3.112 2.435 -0.169 HN26 MYN 22 MYN HN2A HN2A H 0 0 N N N N N N -107.828 10.868 -24.851 1.510 2.928 -0.046 HN2A MYN 23 MYN HXT HXT H 0 1 N Y N Y N Y -101.194 9.124 -21.241 -3.620 0.608 1.583 HXT MYN 24 # 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 MYN CA N SING N N 1 MYN CA C SING N N 2 MYN CA HA SING N N 3 MYN N H SING N N 4 MYN N H2 SING N N 5 MYN C O DOUB N N 6 MYN C OXT SING N N 7 MYN CB CA SING N N 8 MYN CB N1 SING N N 9 MYN CB H20 SING N N 10 MYN CG CB SING N N 11 MYN CG H21 SING N N 12 MYN CG H21A SING N N 13 MYN CD CG SING N N 14 MYN CD NE SING N N 15 MYN CD H22 SING N N 16 MYN CD H22A SING N N 17 MYN NE CZ SING N N 18 MYN NE HN23 SING N N 19 MYN CZ NZ SING N N 20 MYN CZ N1 DOUB N N 21 MYN NZ HN26 SING N N 22 MYN NZ HN2A SING N N 23 MYN OXT HXT SING N N 24 # 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 MYN SMILES_CANONICAL CACTVS 3.352 "N[C@@H]([C@H]1CCNC(=N1)N)C(O)=O" MYN SMILES CACTVS 3.352 "N[CH]([CH]1CCNC(=N1)N)C(O)=O" MYN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CNC(=N[C@H]1[C@@H](C(=O)O)N)N" MYN SMILES "OpenEye OEToolkits" 1.7.0 "C1CNC(=NC1C(C(=O)O)N)N" MYN InChI InChI 1.03 "InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1" MYN InChIKey InChI 1.03 XHNWDEHKMJLKGG-DMTCNVIQSA-N # _pdbx_chem_comp_identifier.comp_id MYN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2S)-2-azanyl-2-[(4R)-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-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 MYN "Create component" 2010-02-12 RCSB MYN "Modify descriptor" 2011-06-04 RCSB MYN "Modify backbone" 2023-11-03 PDBE #