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 
# 
