data_40G # _chem_comp.id 40G _chem_comp.name "N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-26 _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 323.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40G _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 2KVJ _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 40G C "C'" C 0 1 N N N Y N Y 30.290 20.210 51.972 3.773 1.776 0.673 "C'" 40G 1 40G N1 N1 N 0 1 N N N N N N 31.469 16.817 44.521 -4.433 -0.777 0.407 N1 40G 2 40G C2 C2 C 0 1 N N N N N N 32.126 16.929 45.660 -3.348 -1.223 1.102 C2 40G 3 40G N2 N2 N 0 1 N N N N N N 33.371 17.209 45.544 -3.480 -2.322 1.913 N2 40G 4 40G N3 N3 N 0 1 N N N N N N 31.611 16.878 46.866 -2.177 -0.631 1.016 N3 40G 5 40G C4 C4 C 0 1 Y N N N N N 30.273 16.690 46.827 -2.001 0.444 0.238 C4 40G 6 40G C5 C5 C 0 1 Y N N N N N 29.482 16.577 45.719 -3.077 0.950 -0.500 C5 40G 7 40G C6 C6 C 0 1 N N N N N N 30.132 16.618 44.455 -4.331 0.303 -0.399 C6 40G 8 40G O6 O6 O 0 1 N N N N N N 29.659 16.512 43.335 -5.296 0.709 -1.023 O6 40G 9 40G N7 N7 N 0 1 Y N N N N N 28.140 16.462 46.077 -2.623 2.025 -1.188 N7 40G 10 40G C8 C8 C 0 1 Y N N N N N 28.177 16.487 47.376 -1.362 2.205 -0.923 C8 40G 11 40G N9 N9 N 0 1 Y N N N N N 29.435 16.551 47.897 -0.933 1.251 -0.046 N9 40G 12 40G N "N1'" N 0 1 N N N Y Y N 28.359 15.424 52.536 1.618 -2.829 -0.178 "N1'" 40G 13 40G O "O1'" O 0 1 N N N Y N Y 30.129 21.222 52.630 3.716 2.111 -0.487 "O1'" 40G 14 40G CA "C2'" C 0 1 N N S Y N N 29.339 16.231 53.182 3.051 -2.520 -0.268 "C2'" 40G 15 40G C2M C2M C 0 1 N N N N N N 30.122 15.302 54.048 3.736 -3.536 -1.184 C2M 40G 16 40G "C3'" "C3'" C 0 1 N N N Y N N 30.278 16.883 52.185 3.234 -1.113 -0.839 "C3'" 40G 17 40G "N4'" "N4'" N 0 1 N N N Y N N 29.610 17.889 51.363 2.479 -0.154 -0.029 "N4'" 40G 18 40G "C5'" "C5'" C 0 1 N N N Y N N 29.252 19.118 52.068 3.116 0.495 1.120 "C5'" 40G 19 40G "C7'" "C7'" C 0 1 N N N N N N 29.422 17.801 50.036 1.199 0.131 -0.340 "C7'" 40G 20 40G "O7'" "O7'" O 0 1 N N N N N N 28.970 18.746 49.394 0.672 -0.407 -1.291 "O7'" 40G 21 40G "C8'" "C8'" C 0 1 N N N N N N 29.818 16.519 49.316 0.422 1.117 0.494 "C8'" 40G 22 40G HN1 HN1 H 0 1 N N N N N N 31.984 16.882 43.666 -5.281 -1.240 0.490 HN1 40G 23 40G H8 H8 H 0 1 N N N N N N 27.288 16.459 47.989 -0.747 2.991 -1.335 H8 40G 24 40G H "HN1'" H 0 0 N N N Y Y N 28.814 14.718 51.993 1.182 -2.790 -1.087 "HN1'" 40G 25 40G HA "H22'" H 0 0 N N N Y N N 28.853 17.040 53.747 3.496 -2.569 0.726 "H22'" 40G 26 40G HN2 HN2 H 0 1 N N N N N N 33.923 17.382 46.360 -4.338 -2.770 1.986 HN2 40G 27 40G HN2A HN2A H 0 0 N N N N N N 33.791 17.255 44.638 -2.717 -2.651 2.413 HN2A 40G 28 40G "H13'" "H13'" H 0 0 N N N Y N N 30.680 16.102 51.522 4.292 -0.849 -0.823 "H13'" 40G 29 40G "H23'" "H23'" H 0 0 N N N Y N N 31.092 17.372 52.741 2.869 -1.087 -1.866 "H23'" 40G 30 40G "H15'" "H15'" H 0 0 N N N Y N N 28.317 19.499 51.631 3.867 -0.170 1.543 "H15'" 40G 31 40G "H25'" "H25'" H 0 0 N N N Y N N 29.117 18.871 53.131 2.362 0.719 1.875 "H25'" 40G 32 40G "H18'" "H18'" H 0 0 N N N N N N 30.909 16.398 49.385 0.921 2.086 0.469 "H18'" 40G 33 40G "H28'" "H28'" H 0 0 N N N N N N 29.311 15.671 49.800 0.370 0.761 1.523 "H28'" 40G 34 40G H2M H2M H 0 1 N N N N N N 29.450 14.828 54.779 3.605 -4.538 -0.776 H2M 40G 35 40G H2MA H2MA H 0 0 N N N N N N 30.902 15.866 54.580 3.291 -3.487 -2.178 H2MA 40G 36 40G H2MB H2MB H 0 0 N N N N N N 30.591 14.527 53.424 4.799 -3.306 -1.250 H2MB 40G 37 40G OXT OXT O 0 1 N Y N Y N Y 31.435 20.059 51.128 4.427 2.540 1.561 OXT 40G 38 40G H2 HNXT H 0 0 N Y N Y Y N 27.798 15.995 51.937 1.468 -3.727 0.256 HNXT 40G 39 40G HXT HXT H 0 1 N Y N Y N Y 31.979 20.836 51.189 4.833 3.352 1.227 HXT 40G 40 # 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 40G C "C5'" SING N N 1 40G C O DOUB N N 2 40G C OXT SING N N 3 40G N1 C2 SING N N 4 40G C2 N3 DOUB N N 5 40G N2 C2 SING N N 6 40G N2 HN2 SING N N 7 40G C4 N3 SING N N 8 40G C4 N9 SING Y N 9 40G C5 C4 DOUB Y N 10 40G C5 N7 SING Y N 11 40G C6 N1 SING N N 12 40G C6 C5 SING N N 13 40G O6 C6 DOUB N N 14 40G N7 C8 DOUB Y N 15 40G C8 N9 SING Y N 16 40G C8 H8 SING N N 17 40G N9 "C8'" SING N N 18 40G N CA SING N N 19 40G N H2 SING N N 20 40G CA HA SING N N 21 40G CA C2M SING N N 22 40G C2M H2MA SING N N 23 40G C2M H2M SING N N 24 40G "C3'" CA SING N N 25 40G "C3'" "H23'" SING N N 26 40G "N4'" "C3'" SING N N 27 40G "N4'" "C5'" SING N N 28 40G "C5'" "H25'" SING N N 29 40G "C7'" "N4'" SING N N 30 40G "O7'" "C7'" DOUB N N 31 40G "C8'" "C7'" SING N N 32 40G "C8'" "H28'" SING N N 33 40G "C8'" "H18'" SING N N 34 40G HN1 N1 SING N N 35 40G H N SING N N 36 40G HN2A N2 SING N N 37 40G "H13'" "C3'" SING N N 38 40G "H15'" "C5'" SING N N 39 40G H2MB C2M SING N N 40 40G OXT HXT SING N N 41 # 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 40G SMILES ACDLabs 12.01 "O=C(O)CN(C(=O)Cn1c2N=C(NC(=O)c2nc1)N)CC(N)C" 40G SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2C(=O)NC(=Nc12)N" 40G SMILES CACTVS 3.370 "C[CH](N)CN(CC(O)=O)C(=O)Cn1cnc2C(=O)NC(=Nc12)N" 40G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CN(CC(=O)O)C(=O)Cn1cnc2c1N=C(NC2=O)N)N" 40G SMILES "OpenEye OEToolkits" 1.7.0 "CC(CN(CC(=O)O)C(=O)Cn1cnc2c1N=C(NC2=O)N)N" 40G InChI InChI 1.03 "InChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1" 40G InChIKey InChI 1.03 KMNPWJULLUAIHL-LURJTMIESA-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 40G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine" 40G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-(2-azanyl-6-oxo-1H-purin-9-yl)ethanoyl-[(2S)-2-azanylpropyl]amino]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 40G "Create component" 2010-04-26 RCSB 40G "Modify descriptor" 2011-06-04 RCSB 40G "Modify backbone" 2023-11-03 PDBE #