data_LHC # _chem_comp.id LHC _chem_comp.name "(2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-12 _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 212.206 _chem_comp.one_letter_code X _chem_comp.three_letter_code LHC _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 3C1P _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 LHC N N N 0 1 N N N Y Y N -9.864 -17.931 10.996 -2.961 -1.497 0.993 N LHC 1 LHC CA CA C 0 1 N N S Y N N -10.740 -17.776 12.109 -2.675 -0.128 0.545 CA LHC 2 LHC CB CB C 0 1 N N N N N N -9.965 -17.672 13.417 -1.261 -0.065 -0.035 CB LHC 3 LHC CG CG C 0 1 N N N N N N -10.862 -17.362 14.587 -0.243 -0.350 1.072 CG LHC 4 LHC N1 N1 N 0 1 N N N N N N -10.180 -17.326 15.879 1.112 -0.290 0.517 N1 LHC 5 LHC C6 C6 C 0 1 N N N N N N -10.294 -18.338 16.771 1.685 -1.415 0.005 C6 LHC 6 LHC C5 C5 C 0 1 N N N N N N -9.677 -18.325 17.941 2.937 -1.347 -0.506 C5 LHC 7 LHC C4 C4 C 0 1 N N N N N N -8.889 -17.183 18.249 3.613 -0.109 -0.493 C4 LHC 8 LHC N4 N4 N 0 1 N N N N N N -8.213 -17.152 19.384 4.886 -0.012 -1.006 N4 LHC 9 LHC N3 N3 N 0 1 N N N N N N -8.779 -16.155 17.407 3.015 0.960 0.016 N3 LHC 10 LHC C2 C2 C 0 1 N N N N N N -9.402 -16.204 16.184 1.781 0.878 0.510 C2 LHC 11 LHC O2 O2 O 0 1 N N N N N N -9.361 -15.297 15.384 1.250 1.876 0.967 O2 LHC 12 LHC C C C 0 1 N N N Y N Y -11.606 -16.541 11.968 -3.670 0.272 -0.514 C LHC 13 LHC O O O 0 1 N N N Y N Y -11.116 -15.465 11.713 -4.283 -0.576 -1.118 O LHC 14 LHC OXT OXT O 0 1 N Y N Y N Y -12.929 -16.734 12.119 -3.875 1.571 -0.786 OXT LHC 15 LHC H HN H 0 1 N N N Y Y N -10.400 -17.967 10.152 -2.896 -2.149 0.225 HN LHC 16 LHC HA HA H 0 1 N N N Y N N -11.378 -18.672 12.127 -2.751 0.554 1.392 HA LHC 17 LHC HB HB H 0 1 N N N N N N -9.241 -16.850 13.318 -1.158 -0.810 -0.823 HB LHC 18 LHC HBA HBA H 0 1 N N N N N N -9.464 -18.633 13.605 -1.081 0.928 -0.447 HBA LHC 19 LHC HG HG H 0 1 N N N N N N -11.311 -16.372 14.415 -0.346 0.396 1.860 HG LHC 20 LHC HGA HGA H 0 1 N N N N N N -11.602 -18.174 14.642 -0.423 -1.342 1.484 HGA LHC 21 LHC H6 H6 H 0 1 N N N N N N -10.911 -19.187 16.518 1.146 -2.351 0.007 H6 LHC 22 LHC H5 H5 H 0 1 N N N N N N -9.768 -19.148 18.634 3.411 -2.226 -0.916 H5 LHC 23 LHC HN4 HN4 H 0 1 N N N N N N -8.381 -17.992 19.901 5.321 -0.795 -1.377 HN4 LHC 24 LHC HN4A HN4A H 0 0 N N N N N N -7.622 -16.402 19.682 5.349 0.841 -0.996 HN4A LHC 25 LHC H2 HNA H 0 1 N Y N Y Y N -9.234 -17.156 10.958 -2.348 -1.766 1.748 HNA LHC 26 LHC HXT HXT H 0 1 N Y N Y N Y -13.386 -15.910 11.995 -4.523 1.778 -1.473 HXT LHC 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 LHC N H SING N N 1 LHC N CA SING N N 2 LHC N H2 SING N N 3 LHC C CA SING N N 4 LHC CA HA SING N N 5 LHC CA CB SING N N 6 LHC HBA CB SING N N 7 LHC CB HB SING N N 8 LHC CB CG SING N N 9 LHC HG CG SING N N 10 LHC CG HGA SING N N 11 LHC CG N1 SING N N 12 LHC N1 C2 SING N N 13 LHC N1 C6 SING N N 14 LHC H6 C6 SING N N 15 LHC C6 C5 DOUB N N 16 LHC C5 C4 SING N N 17 LHC C5 H5 SING N N 18 LHC N3 C4 DOUB N N 19 LHC C4 N4 SING N N 20 LHC N4 HN4 SING N N 21 LHC N4 HN4A SING N N 22 LHC C2 N3 SING N N 23 LHC O2 C2 DOUB N N 24 LHC O C DOUB N N 25 LHC C OXT SING N N 26 LHC 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 LHC SMILES ACDLabs 10.04 "O=C1N=C(C=CN1CCC(C(=O)O)N)N" LHC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCN1C=CC(=NC1=O)N)C(O)=O" LHC SMILES CACTVS 3.341 "N[CH](CCN1C=CC(=NC1=O)N)C(O)=O" LHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CC[C@@H](C(=O)O)N" LHC SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CCC(C(=O)O)N" LHC InChI InChI 1.03 "InChI=1S/C8H12N4O3/c9-5(7(13)14)1-3-12-4-2-6(10)11-8(12)15/h2,4-5H,1,3,9H2,(H,13,14)(H2,10,11,15)/t5-/m0/s1" LHC InChIKey InChI 1.03 FKWFMIJKLRYFAG-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 LHC "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid" LHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(4-amino-2-oxo-pyrimidin-1-yl)butanoic 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 LHC "Create component" 2008-02-12 RCSB LHC "Modify descriptor" 2011-06-04 RCSB LHC "Modify backbone" 2023-11-03 PDBE #