data_HGL # _chem_comp.id HGL _chem_comp.name "(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 N6 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 252.230 _chem_comp.one_letter_code X _chem_comp.three_letter_code HGL _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 HGL C2 C2 C 0 1 N N N N N N -2.117 -15.496 6.036 2.588 1.693 0.328 C2 HGL 1 HGL O6 O6 O 0 1 N N N N N N -0.673 -17.306 3.377 4.513 -0.867 -1.008 O6 HGL 2 HGL C4 C4 C 0 1 Y N N N N N -3.289 -17.329 5.771 1.301 -0.225 0.331 C4 HGL 3 HGL C5 C5 C 0 1 Y N N N N N -2.585 -17.822 4.718 2.355 -0.949 -0.240 C5 HGL 4 HGL C6 C6 C 0 1 N N N N N N -1.482 -17.069 4.279 3.569 -0.276 -0.512 C6 HGL 5 HGL C8 C8 C 0 1 Y N N N N N -4.084 -19.282 5.117 0.704 -2.326 0.034 C8 HGL 6 HGL N N N 0 1 N N N Y Y N -5.325 -19.293 10.643 -3.970 -1.216 0.992 N HGL 7 HGL CA CA C 0 1 N N S Y N N -5.747 -18.563 9.476 -3.338 0.034 0.547 CA HGL 8 HGL CB CB C 0 1 N N N N N N -4.804 -18.822 8.314 -1.959 -0.274 -0.042 CB HGL 9 HGL CG CG C 0 1 N N N N N N -5.295 -18.201 7.041 -1.046 -0.821 1.057 CG HGL 10 HGL N9 N9 N 0 1 Y N N N N N -4.285 -18.252 6.010 0.274 -1.115 0.493 N9 HGL 11 HGL N3 N3 N 0 1 N N N N N N -3.139 -16.194 6.467 1.458 1.077 0.595 N3 HGL 12 HGL N2 N2 N 0 1 N N N N N N -1.815 -14.335 6.626 2.703 3.030 0.617 N2 HGL 13 HGL N1 N1 N 0 1 N N N N N N -1.335 -15.896 5.003 3.651 1.041 -0.222 N1 HGL 14 HGL N7 N7 N 0 1 Y N N N N N -3.144 -19.012 4.242 1.927 -2.225 -0.396 N7 HGL 15 HGL C C C 0 1 N N N Y N Y -7.185 -18.982 9.107 -4.199 0.685 -0.504 C HGL 16 HGL O O O 0 1 N N N Y N Y -7.462 -20.169 8.980 -5.016 0.031 -1.107 O HGL 17 HGL OXT OXT O 0 1 N Y N Y N Y -8.043 -18.015 8.941 -4.058 1.993 -0.771 OXT HGL 18 HGL HN1 HN1 H 0 1 N N N N N N -0.584 -15.290 4.740 4.471 1.526 -0.407 HN1 HGL 19 HGL H HN H 0 1 N N N Y Y N -5.227 -20.261 10.414 -4.083 -1.858 0.222 HN HGL 20 HGL HA HA H 0 1 N N N Y N N -5.726 -17.485 9.696 -3.228 0.708 1.396 HA HGL 21 HGL HB HB H 0 1 N N N N N N -4.743 -19.910 8.161 -2.060 -1.016 -0.834 HB HGL 22 HGL HBA HBA H 0 1 N N N N N N -3.821 -18.393 8.557 -1.528 0.639 -0.452 HBA HGL 23 HGL HG HG H 0 1 N N N N N N -6.183 -18.750 6.696 -0.946 -0.078 1.849 HG HGL 24 HGL HGA HGA H 0 1 N N N N N N -5.539 -17.147 7.239 -1.477 -1.733 1.467 HGA HGL 25 HGL HN2 HN2 H 0 1 N N N N N N -2.321 -13.943 7.394 1.956 3.506 1.012 HN2 HGL 26 HGL HN2A HN2A H 0 0 N N N N N N -1.017 -13.910 6.199 3.530 3.498 0.425 HN2A HGL 27 HGL H8 H8 H 0 1 N N N N N N -4.638 -20.209 5.135 0.116 -3.232 0.029 H8 HGL 28 HGL H2 HNA H 0 1 N Y N Y Y N -4.447 -18.935 10.960 -3.445 -1.639 1.742 HNA HGL 29 HGL HXT HXT H 0 1 N Y N Y N Y -8.890 -18.379 8.712 -4.633 2.367 -1.453 HXT HGL 30 # 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 HGL N1 C2 SING N N 1 HGL C2 N3 DOUB N N 2 HGL C2 N2 SING N N 3 HGL O6 C6 DOUB N N 4 HGL C5 C4 DOUB Y N 5 HGL C4 N9 SING Y N 6 HGL C4 N3 SING N N 7 HGL N7 C5 SING Y N 8 HGL C6 C5 SING N N 9 HGL C6 N1 SING N N 10 HGL N7 C8 DOUB Y N 11 HGL C8 H8 SING N N 12 HGL C8 N9 SING Y N 13 HGL CA N SING N N 14 HGL H N SING N N 15 HGL N H2 SING N N 16 HGL CB CA SING N N 17 HGL C CA SING N N 18 HGL CA HA SING N N 19 HGL CG CB SING N N 20 HGL HBA CB SING N N 21 HGL CB HB SING N N 22 HGL N9 CG SING N N 23 HGL HG CG SING N N 24 HGL CG HGA SING N N 25 HGL HN2A N2 SING N N 26 HGL N2 HN2 SING N N 27 HGL HN1 N1 SING N N 28 HGL OXT C SING N N 29 HGL O C DOUB N N 30 HGL 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 HGL SMILES ACDLabs 10.04 "O=C(O)C(N)CCn1c2N=C(NC(=O)c2nc1)N" HGL SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O" HGL SMILES CACTVS 3.341 "N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O" HGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N" HGL SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N" HGL InChI InChI 1.03 "InChI=1S/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m0/s1" HGL InChIKey InChI 1.03 GDUSYGWHRRYUNO-BYPYZUCNSA-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 HGL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid" HGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(2-amino-6-oxo-1H-purin-9-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 HGL "Create component" 2008-02-12 RCSB HGL "Modify aromatic_flag" 2011-06-04 RCSB HGL "Modify descriptor" 2011-06-04 RCSB HGL "Modify backbone" 2023-11-03 PDBE #