data_L37
#

_chem_comp.id                                   L37
_chem_comp.name                                 "[[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHEN-4-YL]-CARBONYL-GLUTAMIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H19 N7 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        LY374571
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-12-15
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       433.375
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L37
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1DIG
_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.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
L37  N2A   N2A   N  0  1  N  N  N  -3.737  50.023  18.962   2.268  -2.568   5.086  N2A   L37   1  
L37  N1    N1    N  0  1  Y  N  N  -2.091  51.718  18.555   0.752  -0.820   4.757  N1    L37   2  
L37  C2    C2    C  0  1  Y  N  N  -3.215  51.186  19.308   1.530  -1.503   5.582  C2    L37   3  
L37  N3    N3    N  0  1  Y  N  N  -3.598  51.755  20.516   1.627  -1.195   6.866  N3    L37   4  
L37  C4    C4    C  0  1  Y  N  N  -3.031  52.883  20.959   0.936  -0.182   7.378  C4    L37   5  
L37  O4A   O4A   O  0  1  N  N  N  -3.377  53.370  22.059   1.042   0.126   8.695  O4A   L37   6  
L37  N5A   N5A   N  0  1  N  N  N  -1.558  54.753  20.553  -0.645   1.639   7.047  N5A   L37   7  
L37  C5    C5    C  0  1  Y  N  N  -1.965  53.592  20.111   0.101   0.559   6.543  C5    L37   8  
L37  C6    C6    C  0  1  Y  N  N  -1.537  52.959  18.849   0.026   0.203   5.196  C6    L37   9  
L37  N7    N7    N  0  1  N  N  N  -0.622  53.472  17.896  -0.793   0.914   4.323  N7    L37  10  
L37  C8    C8    C  0  1  N  N  N   0.111  54.580  18.117  -0.859   0.562   3.023  C8    L37  11  
L37  O8A   O8A   O  0  1  N  N  N   0.823  54.936  17.202  -0.203  -0.375   2.614  O8A   L37  12  
L37  N9    N9    N  0  1  N  N  N   0.208  55.108  19.335  -1.652   1.249   2.178  N9    L37  13  
L37  C1B   C1B   C  0  1  Y  N  N   0.891  56.306  19.551  -1.631   0.963   0.814  C1B   L37  14  
L37  C2B   C2B   C  0  1  Y  N  N   1.892  56.793  18.707  -2.796   1.083   0.062  C2B   L37  15  
L37  C3B   C3B   C  0  1  Y  N  N   2.539  58.005  19.020  -2.779   0.801  -1.285  C3B   L37  16  
L37  C4B   C4B   C  0  1  Y  N  N   2.141  58.713  20.183  -1.590   0.394  -1.897  C4B   L37  17  
L37  C5B   C5B   C  0  1  Y  N  N   1.147  58.205  20.983  -0.422   0.275  -1.138  C5B   L37  18  
L37  C6B   C6B   C  0  1  Y  N  N   0.530  57.043  20.672  -0.445   0.563   0.207  C6B   L37  19  
L37  C7B   C7B   C  0  1  N  N  N   2.827  59.981  20.680  -1.568   0.090  -3.341  C7B   L37  20  
L37  O7B   O7B   O  0  1  N  N  N   3.753  60.467  20.045  -2.585   0.194  -4.000  O7B   L37  21  
L37  N     N     N  0  1  N  N  N   2.519  60.422  21.906  -0.421  -0.301  -3.930  N     L37  22  
L37  CA    CA    C  0  1  N  N  S   3.316  61.455  22.594  -0.399  -0.602  -5.363  CA    L37  23  
L37  CB    CB    C  0  1  N  N  N   2.600  62.792  22.673   0.987  -0.290  -5.929  CB    L37  24  
L37  CG    CG    C  0  1  N  N  N   1.538  63.079  21.683   1.304   1.190  -5.714  CG    L37  25  
L37  CD    CD    C  0  1  N  N  N   0.700  64.234  22.167   2.670   1.497  -6.272  CD    L37  26  
L37  OE1   OE1   O  0  1  N  N  N  -0.417  63.984  22.662   3.323   0.621  -6.787  OE1   L37  27  
L37  OE2   OE2   O  0  1  N  N  N   1.180  65.386  22.106   3.161   2.744  -6.195  OE2   L37  28  
L37  C     C     C  0  1  N  N  N   3.647  61.110  24.034  -0.711  -2.061  -5.575  C     L37  29  
L37  O     O     O  0  1  N  N  N   3.065  60.146  24.561  -1.265  -2.420  -6.586  O     L37  30  
L37  OXT   OXT   O  0  1  N  N  N   4.410  61.880  24.651  -0.374  -2.962  -4.639  OXT   L37  31  
L37  HN21  1HN2  H  0  0  N  N  N  -4.525  49.649  19.490   2.204  -2.808   4.149  HN21  L37  32  
L37  HN22  2HN2  H  0  0  N  N  N  -2.994  49.324  18.948   2.845  -3.075   5.678  HN22  L37  33  
L37  HO4   HO4   H  0  1  N  N  N  -2.974  54.170  22.373   1.765   0.764   8.775  HO4   L37  34  
L37  HN51  1HN5  H  0  0  N  N  N  -0.849  55.223  19.989  -0.584   1.876   7.985  HN51  L37  35  
L37  HN52  2HN5  H  0  0  N  N  N  -1.230  54.661  21.514  -1.223   2.146   6.455  HN52  L37  36  
L37  HN7   HN7   H  0  1  N  N  N  -1.131  53.609  17.023  -1.317   1.662   4.650  HN7   L37  37  
L37  HN9   HN9   H  0  1  N  N  N  -0.238  54.598  20.097  -2.238   1.944   2.519  HN9   L37  38  
L37  H2B   H2B   H  0  1  N  N  N   2.168  56.226  17.802  -3.714   1.397   0.535  H2B   L37  39  
L37  H3B   H3B   H  0  1  N  N  N   3.340  58.391  18.368  -3.683   0.894  -1.868  H3B   L37  40  
L37  H5B   H5B   H  0  1  N  N  N   0.837  58.742  21.895   0.497  -0.038  -1.608  H5B   L37  41  
L37  H6B   H6B   H  0  1  N  N  N  -0.275  56.692  21.339   0.456   0.472   0.793  H6B   L37  42  
L37  HN    HN    H  0  1  N  N  N   1.692  59.979  22.308   0.390  -0.384  -3.404  HN    L37  43  
L37  HA    HA    H  0  1  N  N  N   4.239  61.510  21.971  -1.145   0.006  -5.874  HA    L37  44  
L37  HB1   1HB   H  0  1  N  N  N   2.184  62.921  23.699   1.733  -0.899  -5.418  HB1   L37  45  
L37  HB2   2HB   H  0  1  N  N  N   3.355  63.611  22.643   1.003  -0.515  -6.996  HB2   L37  46  
L37  HG1   1HG   H  0  1  N  N  N   1.949  63.255  20.662   0.558   1.799  -6.225  HG1   L37  47  
L37  HG2   2HG   H  0  1  N  N  N   0.922  62.178  21.452   1.288   1.414  -4.648  HG2   L37  48  
L37  HE2   HE2   H  0  1  N  N  N   0.651  66.114  22.411   4.038   2.941  -6.553  HE2   L37  49  
L37  HXT   HXT   H  0  1  N  N  N   4.617  61.664  25.552  -0.574  -3.899  -4.774  HXT   L37  50  
#   #
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
L37  N2A  C2    SING  N  N   1  
L37  N2A  HN21  SING  N  N   2  
L37  N2A  HN22  SING  N  N   3  
L37  N1   C2    DOUB  Y  N   4  
L37  N1   C6    SING  Y  N   5  
L37  C2   N3    SING  Y  N   6  
L37  N3   C4    DOUB  Y  N   7  
L37  C4   O4A   SING  N  N   8  
L37  C4   C5    SING  Y  N   9  
L37  O4A  HO4   SING  N  N  10  
L37  N5A  C5    SING  N  N  11  
L37  N5A  HN51  SING  N  N  12  
L37  N5A  HN52  SING  N  N  13  
L37  C5   C6    DOUB  Y  N  14  
L37  C6   N7    SING  N  N  15  
L37  N7   C8    SING  N  N  16  
L37  N7   HN7   SING  N  N  17  
L37  C8   O8A   DOUB  N  N  18  
L37  C8   N9    SING  N  N  19  
L37  N9   C1B   SING  N  N  20  
L37  N9   HN9   SING  N  N  21  
L37  C1B  C2B   DOUB  Y  N  22  
L37  C1B  C6B   SING  Y  N  23  
L37  C2B  C3B   SING  Y  N  24  
L37  C2B  H2B   SING  N  N  25  
L37  C3B  C4B   DOUB  Y  N  26  
L37  C3B  H3B   SING  N  N  27  
L37  C4B  C5B   SING  Y  N  28  
L37  C4B  C7B   SING  N  N  29  
L37  C5B  C6B   DOUB  Y  N  30  
L37  C5B  H5B   SING  N  N  31  
L37  C6B  H6B   SING  N  N  32  
L37  C7B  O7B   DOUB  N  N  33  
L37  C7B  N     SING  N  N  34  
L37  N    CA    SING  N  N  35  
L37  N    HN    SING  N  N  36  
L37  CA   CB    SING  N  N  37  
L37  CA   C     SING  N  N  38  
L37  CA   HA    SING  N  N  39  
L37  CB   CG    SING  N  N  40  
L37  CB   HB1   SING  N  N  41  
L37  CB   HB2   SING  N  N  42  
L37  CG   CD    SING  N  N  43  
L37  CG   HG1   SING  N  N  44  
L37  CG   HG2   SING  N  N  45  
L37  CD   OE1   DOUB  N  N  46  
L37  CD   OE2   SING  N  N  47  
L37  OE2  HE2   SING  N  N  48  
L37  C    O     DOUB  N  N  49  
L37  C    OXT   SING  N  N  50  
L37  OXT  HXT   SING  N  N  51  
#   #
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
L37  SMILES            ACDLabs               10.04  "O=C(O)C(NC(=O)c1ccc(cc1)NC(=O)Nc2nc(nc(O)c2N)N)CCC(=O)O"  
L37  SMILES_CANONICAL  CACTVS                3.341  "Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)n1"  
L37  SMILES            CACTVS                3.341  "Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)n1"  
L37  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c(c(nc(n2)N)O)N"  
L37  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)Nc2c(c(nc(n2)N)O)N"  
L37  InChI             InChI                 1.03   "InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1"  
L37  InChIKey          InChI                 1.03   SZHRIPFGZWWRKW-VIFPVBQESA-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
L37  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)carbonyl]-L-glutamic acid"  
L37  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-[[4-[(2,5-diamino-6-hydroxy-pyrimidin-4-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic 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
L37  "Create component"   1999-12-15  RCSB  
L37  "Modify descriptor"  2011-06-04  RCSB  
L37  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     L37
_pdbx_chem_comp_synonyms.name        LY374571
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
