data_O7J
#

_chem_comp.id                                   O7J
_chem_comp.name                                 "N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H22 N4 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-17
_chem_comp.pdbx_modified_date                   2019-10-25
_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                       386.357
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O7J
_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       6PBP
_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
O7J  O10   O1   O  0  1  N  N  N  63.324  39.750  22.633   1.678   2.467   3.175  O10   O7J   1  
O7J  C13   C1   C  0  1  N  N  S  66.919  40.309  20.874   2.629   0.846  -0.736  C13   O7J   2  
O7J  C14   C2   C  0  1  N  N  N  68.260  39.618  21.017   3.588  -0.271  -1.153  C14   O7J   3  
O7J  C16   C3   C  0  1  N  N  N  70.335  38.746  19.978   5.317  -1.853  -0.342  C16   O7J   4  
O7J  C02   C4   C  0  1  N  N  N  63.027  40.134  15.511  -4.101   1.822  -0.640  C02   O7J   5  
O7J  C04   C5   C  0  1  N  N  S  64.434  40.122  16.140  -3.547   0.450  -0.357  C04   O7J   6  
O7J  C06   C6   C  0  1  N  N  N  63.520  40.062  18.311  -1.267   0.903   0.319  C06   O7J   7  
O7J  C07   C7   C  0  1  N  N  N  63.532  39.420  19.696  -0.322   0.968   1.521  C07   O7J   8  
O7J  C08   C8   C  0  1  N  N  S  64.641  39.972  20.585   1.078   1.364   1.049  C08   O7J   9  
O7J  C09   C9   C  0  1  N  N  N  64.336  39.386  21.991   1.978   1.548   2.244  C09   O7J  10  
O7J  C15   C10  C  0  1  N  N  N  68.927  39.300  19.703   4.373  -0.753   0.069  C15   O7J  11  
O7J  C19   C11  C  0  1  N  N  N  67.106  41.652  20.170   1.946   1.404  -1.958  C19   O7J  12  
O7J  C22   C12  C  0  1  N  N  N  65.242  39.413  15.065  -4.694  -0.501  -0.009  C22   O7J  13  
O7J  C23   C13  C  0  1  Y  N  N  66.759  39.522  15.231  -4.155  -1.899   0.153  C23   O7J  14  
O7J  C24   C14  C  0  1  Y  N  N  67.440  40.059  16.298  -3.618  -2.428   1.269  C24   O7J  15  
O7J  C26   C15  C  0  1  Y  N  N  68.868  39.345  14.854  -3.561  -3.969  -0.241  C26   O7J  16  
O7J  N05   N1   N  0  1  N  N  N  64.472  39.429  17.422  -2.611   0.522   0.773  N05   O7J  17  
O7J  N12   N2   N  0  1  N  N  N  65.944  39.501  20.152   1.621   0.306   0.185  N12   O7J  18  
O7J  N25   N3   N  0  1  Y  N  N  68.742  39.934  16.036  -3.263  -3.693   0.999  N25   O7J  19  
O7J  N27   N4   N  0  1  Y  N  N  67.666  39.107  14.349  -4.124  -2.878  -0.804  N27   O7J  20  
O7J  O01   O2   O  0  1  N  N  N  62.320  39.109  15.615  -4.982   1.998  -1.637  O01   O7J  21  
O7J  O03   O3   O  0  1  N  N  N  62.576  41.133  14.906  -3.752   2.765   0.031  O03   O7J  22  
O7J  O11   O4   O  0  1  N  N  N  65.110  38.528  22.460   2.969   0.868   2.364  O11   O7J  23  
O7J  O17   O5   O  0  1  N  N  N  71.368  39.289  19.480   5.358  -2.215  -1.494  O17   O7J  24  
O7J  O18   O6   O  0  1  N  N  N  70.453  37.739  20.716   6.112  -2.431   0.572  O18   O7J  25  
O7J  O20   O7   O  0  1  N  N  N  66.961  41.734  18.923   0.742   1.357  -2.052  O20   O7J  26  
O7J  O21   O8   O  0  1  N  N  N  67.368  42.641  20.867   2.675   1.953  -2.943  O21   O7J  27  
O7J  H1    H1   H  0  1  N  N  N  63.286  39.280  23.458   2.285   2.548   3.923  H1    O7J  28  
O7J  H131  H2   H  0  0  N  N  N  66.532  40.510  21.884   3.189   1.638  -0.239  H131  O7J  29  
O7J  H141  H3   H  0  0  N  N  N  68.108  38.676  21.565   3.019  -1.102  -1.570  H141  O7J  30  
O7J  H142  H4   H  0  0  N  N  N  68.928  40.274  21.594   4.281   0.107  -1.905  H142  O7J  31  
O7J  H041  H5   H  0  0  N  N  N  64.793  41.156  16.250  -3.024   0.080  -1.239  H041  O7J  32  
O7J  H061  H6   H  0  0  N  N  N  63.777  41.127  18.409  -1.309   1.879  -0.163  H061  O7J  33  
O7J  H062  H7   H  0  0  N  N  N  62.512  39.966  17.882  -0.900   0.162  -0.391  H062  O7J  34  
O7J  H072  H8   H  0  0  N  N  N  62.563  39.610  20.181  -0.689   1.709   2.232  H072  O7J  35  
O7J  H071  H9   H  0  0  N  N  N  63.678  38.336  19.581  -0.281  -0.009   2.004  H071  O7J  36  
O7J  H081  H10  H  0  0  N  N  N  64.598  41.071  20.616   1.022   2.297   0.489  H081  O7J  37  
O7J  H151  H11  H  0  0  N  N  N  69.002  40.215  19.097   4.942   0.078   0.485  H151  O7J  38  
O7J  H152  H12  H  0  0  N  N  N  68.334  38.549  19.161   3.679  -1.131   0.820  H152  O7J  39  
O7J  H222  H13  H  0  0  N  N  N  64.972  39.847  14.091  -5.161  -0.181   0.922  H222  O7J  40  
O7J  H221  H14  H  0  0  N  N  N  64.971  38.347  15.080  -5.433  -0.487  -0.810  H221  O7J  41  
O7J  H241  H15  H  0  0  N  N  N  67.003  40.499  17.182  -3.493  -1.922   2.215  H241  O7J  42  
O7J  H261  H16  H  0  0  N  N  N  69.805  39.098  14.377  -3.389  -4.914  -0.735  H261  O7J  43  
O7J  H2    H17  H  0  1  N  N  N  64.227  38.468  17.294  -2.947   1.158   1.480  H2    O7J  44  
O7J  H121  H19  H  0  0  N  N  N  66.057  38.534  20.379   2.000  -0.450   0.735  H121  O7J  45  
O7J  H271  H22  H  0  0  N  N  N  67.474  38.689  13.461  -4.443  -2.800  -1.717  H271  O7J  46  
O7J  H5    H23  H  0  1  N  N  N  61.485  39.255  15.187  -5.309   2.897  -1.780  H5    O7J  47  
O7J  H6    H24  H  0  1  N  N  N  71.372  37.513  20.800   6.701  -3.132   0.261  H6    O7J  48  
O7J  H7    H25  H  0  1  N  N  N  67.432  43.411  20.314   2.192   2.297  -3.707  H7    O7J  49  
#   #
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
O7J  N27  C26   SING  Y  N   1  
O7J  N27  C23   SING  Y  N   2  
O7J  C26  N25   DOUB  Y  N   3  
O7J  O03  C02   DOUB  N  N   4  
O7J  C22  C23   SING  N  N   5  
O7J  C22  C04   SING  N  N   6  
O7J  C23  C24   DOUB  Y  N   7  
O7J  C02  O01   SING  N  N   8  
O7J  C02  C04   SING  N  N   9  
O7J  N25  C24   SING  Y  N  10  
O7J  C04  N05   SING  N  N  11  
O7J  N05  C06   SING  N  N  12  
O7J  C06  C07   SING  N  N  13  
O7J  O20  C19   DOUB  N  N  14  
O7J  O17  C16   DOUB  N  N  15  
O7J  C07  C08   SING  N  N  16  
O7J  C15  C16   SING  N  N  17  
O7J  C15  C14   SING  N  N  18  
O7J  C16  O18   SING  N  N  19  
O7J  N12  C08   SING  N  N  20  
O7J  N12  C13   SING  N  N  21  
O7J  C19  O21   SING  N  N  22  
O7J  C19  C13   SING  N  N  23  
O7J  C08  C09   SING  N  N  24  
O7J  C13  C14   SING  N  N  25  
O7J  C09  O11   DOUB  N  N  26  
O7J  C09  O10   SING  N  N  27  
O7J  O10  H1    SING  N  N  28  
O7J  C13  H131  SING  N  N  29  
O7J  C14  H141  SING  N  N  30  
O7J  C14  H142  SING  N  N  31  
O7J  C04  H041  SING  N  N  32  
O7J  C06  H061  SING  N  N  33  
O7J  C06  H062  SING  N  N  34  
O7J  C07  H072  SING  N  N  35  
O7J  C07  H071  SING  N  N  36  
O7J  C08  H081  SING  N  N  37  
O7J  C15  H151  SING  N  N  38  
O7J  C15  H152  SING  N  N  39  
O7J  C22  H222  SING  N  N  40  
O7J  C22  H221  SING  N  N  41  
O7J  C24  H241  SING  N  N  42  
O7J  C26  H261  SING  N  N  43  
O7J  N05  H2    SING  N  N  44  
O7J  N12  H121  SING  N  N  45  
O7J  N27  H271  SING  N  N  46  
O7J  O01  H5    SING  N  N  47  
O7J  O18  H6    SING  N  N  48  
O7J  O21  H7    SING  N  N  49  
#   #
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
O7J  SMILES            ACDLabs               12.01  "OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O"  
O7J  InChI             InChI                 1.03   "InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1"  
O7J  InChIKey          InChI                 1.03   RLSXUJSGKUUKFH-DCAQKATOSA-N  
O7J  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O"  
O7J  SMILES            CACTVS                3.385  "OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O"  
O7J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=O)O"  
O7J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)NC(CCC(=O)O)C(=O)O"  
#   #
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
O7J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid"  
O7J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-[[(2~{S})-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]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
O7J  "Create component"  2019-06-17  RCSB  
O7J  "Initial release"   2019-10-30  RCSB  
##
