data_40A # _chem_comp.id 40A _chem_comp.name "N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N7 O3" _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 307.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40A _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 40A C "C'" C 0 1 N N N Y N Y 33.358 28.946 45.553 -3.507 -1.954 0.387 "C'" 40A 1 40A N1 N1 N 0 1 Y N N N N N 31.106 23.574 40.124 4.500 1.101 0.839 N1 40A 2 40A C2 C2 C 0 1 Y N N N N N 32.188 24.090 40.680 3.401 1.390 1.511 C2 40A 3 40A N3 N3 N 0 1 Y N N N N N 32.419 24.301 41.964 2.265 0.755 1.315 N3 40A 4 40A C4 C4 C 0 1 Y N N N N N 31.366 23.928 42.739 2.180 -0.220 0.416 C4 40A 5 40A C5 C5 C 0 1 Y N N N N N 30.177 23.411 42.318 3.322 -0.565 -0.326 C5 40A 6 40A C6 C6 C 0 1 Y N N N N N 30.107 23.232 40.924 4.511 0.141 -0.081 C6 40A 7 40A N6 N6 N 0 1 N N N N N N 29.078 22.747 40.277 5.668 -0.154 -0.781 N6 40A 8 40A N7 N7 N 0 1 Y N N N N N 29.299 23.214 43.390 2.967 -1.572 -1.160 N7 40A 9 40A C8 C8 C 0 1 Y N N N N N 30.004 23.599 44.417 1.710 -1.859 -0.981 C8 40A 10 40A N9 N9 N 0 1 Y N N N N N 31.280 23.998 44.115 1.180 -1.052 -0.019 N9 40A 11 40A N "N1'" N 0 1 N N N Y Y N 33.135 24.630 48.520 -1.635 2.846 0.213 "N1'" 40A 12 40A O "O1'" O 0 1 N N N Y N Y 33.482 30.120 45.857 -3.377 -2.138 -0.800 "O1'" 40A 13 40A CA "C2'" C 0 1 N N S Y N N 34.020 25.718 48.272 -3.038 2.462 0.013 "C2'" 40A 14 40A C2M C2M C 0 1 N N N N N N 35.339 25.290 48.817 -3.750 3.539 -0.808 C2M 40A 15 40A "C3'" "C3'" C 0 1 N N N Y N N 34.123 25.999 46.791 -3.100 1.128 -0.734 "C3'" 40A 16 40A "N4'" "N4'" N 0 1 N N N Y N N 32.891 26.574 46.238 -2.318 0.125 -0.008 "N4'" 40A 17 40A "C5'" "C5'" C 0 1 N N N Y N N 32.712 28.009 46.546 -2.957 -0.701 1.019 "C5'" 40A 18 40A "C7'" "C7'" C 0 1 N N N N N N 32.048 25.947 45.400 -1.009 -0.039 -0.285 "C7'" 40A 19 40A "O7'" "O7'" O 0 1 N N N N N N 31.108 26.527 44.878 -0.479 0.645 -1.135 "O7'" 40A 20 40A "C8'" "C8'" C 0 1 N N N N N N 32.312 24.519 45.047 -0.204 -1.070 0.462 "C8'" 40A 21 40A H3 H2 H 0 1 N N N N N N 32.980 24.374 40.003 3.436 2.177 2.250 H2 40A 22 40A H8 H8 H 0 1 N N N N N N 29.614 23.603 45.424 1.167 -2.624 -1.517 H8 40A 23 40A H "HN1'" H 0 0 N N N Y Y N 33.474 23.812 48.055 -1.158 2.948 -0.671 "HN1'" 40A 24 40A HA "H22'" H 0 0 N N N Y N N 33.664 26.646 48.744 -3.528 2.359 0.981 "H22'" 40A 25 40A "H13'" "H13'" H 0 0 N N N Y N N 34.944 26.713 46.629 -4.137 0.799 -0.804 "H13'" 40A 26 40A "H23'" "H23'" H 0 0 N N N Y N N 34.329 25.052 46.271 -2.690 1.253 -1.736 "H23'" 40A 27 40A "H15'" "H15'" H 0 0 N N N Y N N 33.161 28.201 47.532 -3.770 -0.140 1.481 "H15'" 40A 28 40A "H25'" "H25'" H 0 0 N N N Y N N 31.632 28.220 46.556 -2.224 -0.969 1.779 "H25'" 40A 29 40A HN6 HN6 H 0 1 N N N N N N 28.899 21.814 40.588 5.664 -0.857 -1.450 HN6 40A 30 40A HN6A HN6A H 0 0 N N N N N N 29.274 22.740 39.296 6.483 0.341 -0.603 HN6A 40A 31 40A "H18'" "H18'" H 0 0 N N N N N N 32.299 23.916 45.967 -0.634 -2.058 0.294 "H18'" 40A 32 40A "H28'" "H28'" H 0 0 N N N N N N 33.298 24.447 44.564 -0.221 -0.843 1.528 "H28'" 40A 33 40A H2M H2M H 0 1 N N N N N N 35.242 25.088 49.894 -3.706 4.490 -0.275 H2M 40A 34 40A H2MA H2MA H 0 0 N N N N N N 36.078 26.089 48.659 -3.260 3.642 -1.776 H2MA 40A 35 40A H2MB H2MB H 0 0 N N N N N N 35.670 24.377 48.301 -4.792 3.254 -0.956 H2MB 40A 36 40A OXT OXT O 0 1 N Y N Y N Y 33.814 28.467 44.285 -4.145 -2.862 1.142 OXT 40A 37 40A H2 HNXT H 0 0 N Y N Y Y N 32.224 24.855 48.175 -1.566 3.691 0.760 HNXT 40A 38 40A HXT HXT H 0 1 N Y N Y N Y 34.191 29.186 43.791 -4.483 -3.648 0.691 HXT 40A 39 # 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 40A C O DOUB N N 1 40A C "C5'" SING N N 2 40A C OXT SING N N 3 40A N1 C2 DOUB Y N 4 40A N1 C6 SING Y N 5 40A C2 N3 SING Y N 6 40A N3 C4 DOUB Y N 7 40A C4 N9 SING Y N 8 40A C5 C4 SING Y N 9 40A C5 N7 SING Y N 10 40A C6 C5 DOUB Y N 11 40A N6 C6 SING N N 12 40A N6 HN6A SING N N 13 40A N7 C8 DOUB Y N 14 40A C8 H8 SING N N 15 40A N9 C8 SING Y N 16 40A N9 "C8'" SING N N 17 40A N H2 SING N N 18 40A CA N SING N N 19 40A CA HA SING N N 20 40A CA C2M SING N N 21 40A C2M H2MA SING N N 22 40A "C3'" CA SING N N 23 40A "N4'" "C3'" SING N N 24 40A "N4'" "C5'" SING N N 25 40A "C5'" "H15'" SING N N 26 40A "C5'" "H25'" SING N N 27 40A "C7'" "N4'" SING N N 28 40A "O7'" "C7'" DOUB N N 29 40A "C8'" "C7'" SING N N 30 40A "C8'" "H18'" SING N N 31 40A H3 C2 SING N N 32 40A H N SING N N 33 40A "H13'" "C3'" SING N N 34 40A "H23'" "C3'" SING N N 35 40A HN6 N6 SING N N 36 40A "H28'" "C8'" SING N N 37 40A H2M C2M SING N N 38 40A H2MB C2M SING N N 39 40A OXT HXT SING N N 40 # 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 40A SMILES ACDLabs 12.01 "O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC(N)C" 40A SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2c(N)ncnc12" 40A SMILES CACTVS 3.370 "C[CH](N)CN(CC(O)=O)C(=O)Cn1cnc2c(N)ncnc12" 40A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CN(CC(=O)O)C(=O)Cn1cnc2c1ncnc2N)N" 40A SMILES "OpenEye OEToolkits" 1.7.0 "CC(CN(CC(=O)O)C(=O)Cn1cnc2c1ncnc2N)N" 40A InChI InChI 1.03 "InChI=1S/C12H17N7O3/c1-7(13)2-18(4-9(21)22)8(20)3-19-6-17-10-11(14)15-5-16-12(10)19/h5-7H,2-4,13H2,1H3,(H,21,22)(H2,14,15,16)/t7-/m0/s1" 40A InChIKey InChI 1.03 XTYSVUVMWQVHKO-ZETCQYMHSA-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 40A "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine" 40A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-(6-aminopurin-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 40A "Create component" 2010-04-26 RCSB 40A "Modify descriptor" 2011-06-04 RCSB 40A "Modify backbone" 2023-11-03 PDBE #