data_40C # _chem_comp.id 40C _chem_comp.name "N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N5 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 283.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40C _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 40C C "C'" C 0 1 N N N Y N Y 32.333 24.690 49.504 2.989 2.136 0.199 "C'" 40C 1 40C N1 N1 N 0 1 N N N N N N 30.883 20.395 46.236 -1.762 -0.471 -0.254 N1 40C 2 40C C2 C2 C 0 1 N N N N N N 31.593 20.446 45.035 -2.392 0.509 -0.927 C2 40C 3 40C O2 O2 O 0 1 N N N N N N 32.790 20.703 45.013 -1.787 1.136 -1.780 O2 40C 4 40C N3 N3 N 0 1 N N N N N N 31.009 20.223 43.849 -3.666 0.806 -0.676 N3 40C 5 40C C4 C4 C 0 1 N N N N N N 29.728 20.021 43.867 -4.348 0.140 0.247 C4 40C 6 40C N4 N4 N 0 1 N N N N N N 29.196 19.786 42.725 -5.664 0.456 0.497 N4 40C 7 40C C5 C5 C 0 1 N N N N N N 28.929 20.030 45.016 -3.717 -0.892 0.970 C5 40C 8 40C C6 C6 C 0 1 N N N N N N 29.536 20.234 46.200 -2.423 -1.186 0.700 C6 40C 9 40C N "N1'" N 0 1 N N N Y Y N 31.364 20.017 51.229 1.671 -2.774 0.759 "N1'" 40C 10 40C O "O1'" O 0 1 N N N Y N Y 32.206 25.735 50.041 2.495 2.281 -0.895 "O1'" 40C 11 40C CA "C2'" C 0 1 N N S Y N N 32.520 20.846 51.354 2.847 -2.256 0.047 "C2'" 40C 12 40C C2M C2M C 0 1 N N N N N N 33.611 19.975 51.917 3.358 -3.316 -0.931 C2M 40C 13 40C "C3'" "C3'" C 0 1 N N N Y N N 32.957 21.412 50.008 2.462 -0.993 -0.724 "C3'" 40C 14 40C "N4'" "N4'" N 0 1 N N N Y N N 31.928 22.222 49.349 1.872 -0.019 0.197 "N4'" 40C 15 40C "C5'" "C5'" C 0 1 N N N Y N N 31.614 23.487 50.028 2.737 0.870 0.977 "C5'" 40C 16 40C "C7'" "C7'" C 0 1 N N N N N N 31.330 21.918 48.183 0.533 0.060 0.328 "C7'" 40C 17 40C "O7'" "O7'" O 0 1 N N N N N N 30.604 22.721 47.609 0.047 0.803 1.155 "O7'" 40C 18 40C "C8'" "C8'" C 0 1 N N N N N N 31.574 20.564 47.555 -0.361 -0.775 -0.552 "C8'" 40C 19 40C H5 H5 H 0 1 N N N N N N 27.861 19.878 44.955 -4.258 -1.443 1.725 H5 40C 20 40C H6 H6 H 0 1 N N N N N N 28.957 20.269 47.111 -1.918 -1.974 1.240 H6 40C 21 40C H "HN1'" H 0 0 N N N Y Y N 31.566 19.254 50.614 0.951 -3.056 0.110 "HN1'" 40C 22 40C HA "H22'" H 0 0 N N N Y N N 32.300 21.705 52.005 3.631 -2.018 0.767 "H22'" 40C 23 40C "H13'" "H13'" H 0 0 N N N Y N N 33.204 20.569 49.346 3.351 -0.564 -1.186 "H13'" 40C 24 40C "H23'" "H23'" H 0 0 N N N Y N N 33.838 22.049 50.175 1.737 -1.246 -1.498 "H23'" 40C 25 40C HN4 HN4 H 0 1 N N N N N N 29.765 19.769 41.903 -6.095 1.167 -0.003 HN4 40C 26 40C HN4A HN4A H 0 0 N N N N N N 28.212 19.620 42.656 -6.160 -0.033 1.172 HN4A 40C 27 40C "H15'" "H15'" H 0 0 N N N Y N N 30.535 23.668 49.911 3.686 0.371 1.175 "H15'" 40C 28 40C "H25'" "H25'" H 0 0 N N N Y N N 31.887 23.372 51.087 2.251 1.115 1.921 "H25'" 40C 29 40C "H18'" "H18'" H 0 0 N N N N N N 31.199 19.792 48.243 -0.170 -1.832 -0.364 "H18'" 40C 30 40C "H28'" "H28'" H 0 0 N N N N N N 32.656 20.448 47.395 -0.154 -0.549 -1.598 "H28'" 40C 31 40C H2M H2M H 0 1 N N N N N N 33.299 19.584 52.897 3.633 -4.216 -0.381 H2M 40C 32 40C H2MA H2MA H 0 0 N N N N N N 34.530 20.568 52.034 2.575 -3.554 -1.650 H2MA 40C 33 40C H2MB H2MB H 0 0 N N N N N N 33.801 19.136 51.231 4.231 -2.932 -1.459 H2MB 40C 34 40C OXT OXT O 0 1 N Y N Y N Y 33.174 24.576 48.354 3.765 3.100 0.718 OXT 40C 35 40C H2 HNXT H 0 0 N Y N Y Y N 30.607 20.554 50.857 1.924 -3.534 1.372 HNXT 40C 36 40C HXT HXT H 0 1 N Y N Y N Y 33.553 25.424 48.153 3.897 3.894 0.181 HXT 40C 37 # 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 40C C "C5'" SING N N 1 40C C O DOUB N N 2 40C C OXT SING N N 3 40C N1 "C8'" SING N N 4 40C C2 N1 SING N N 5 40C O2 C2 DOUB N N 6 40C N3 C2 SING N N 7 40C N3 C4 DOUB N N 8 40C C4 C5 SING N N 9 40C N4 C4 SING N N 10 40C C5 C6 DOUB N N 11 40C C6 N1 SING N N 12 40C C6 H6 SING N N 13 40C N CA SING N N 14 40C N H2 SING N N 15 40C CA C2M SING N N 16 40C CA HA SING N N 17 40C C2M H2MA SING N N 18 40C C2M H2M SING N N 19 40C "C3'" CA SING N N 20 40C "C3'" "H23'" SING N N 21 40C "N4'" "C3'" SING N N 22 40C "N4'" "C5'" SING N N 23 40C "C5'" "H25'" SING N N 24 40C "C7'" "N4'" SING N N 25 40C "O7'" "C7'" DOUB N N 26 40C "C8'" "C7'" SING N N 27 40C "C8'" "H18'" SING N N 28 40C H5 C5 SING N N 29 40C H N SING N N 30 40C "H13'" "C3'" SING N N 31 40C HN4 N4 SING N N 32 40C HN4A N4 SING N N 33 40C "H15'" "C5'" SING N N 34 40C "H28'" "C8'" SING N N 35 40C H2MB C2M SING N N 36 40C OXT HXT SING N N 37 # 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 40C SMILES ACDLabs 12.01 "O=C(N(CC(=O)O)CC(N)C)CN1C=CC(=NC1=O)N" 40C SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N" 40C SMILES CACTVS 3.370 "C[CH](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N" 40C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N)N" 40C SMILES "OpenEye OEToolkits" 1.7.0 "CC(CN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N)N" 40C InChI InChI 1.03 "InChI=1S/C11H17N5O4/c1-7(12)4-16(6-10(18)19)9(17)5-15-3-2-8(13)14-11(15)20/h2-3,7H,4-6,12H2,1H3,(H,18,19)(H2,13,14,20)/t7-/m0/s1" 40C InChIKey InChI 1.03 GYEXNWOPJJKBBV-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 40C "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine" 40C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-(4-azanyl-2-oxo-pyrimidin-1-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 40C "Create component" 2010-04-26 RCSB 40C "Modify descriptor" 2011-06-04 RCSB 40C "Modify backbone" 2023-11-03 PDBE #