data_BJ2
# 
_chem_comp.id                                    BJ2 
_chem_comp.name                                  "(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H28 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-05 
_chem_comp.pdbx_modified_date                    2017-12-15 
_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                        428.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BJ2 
_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        6EN6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BJ2 C01  C1  C 0 1 N N N -2.123 29.648 -0.365  1.383  2.850  -0.559 C01  BJ2 1  
BJ2 C02  C2  C 0 1 N N S -1.691 28.744 -1.512  0.719  1.474  -0.490 C02  BJ2 2  
BJ2 C04  C3  C 0 1 N N S -2.178 28.206 -3.904  -1.641 2.004  -0.388 C04  BJ2 3  
BJ2 C05  C4  C 0 1 N N N -0.703 28.601 -4.262  -1.658 3.510  -0.428 C05  BJ2 4  
BJ2 C08  C5  C 0 1 N N S -3.281 28.636 -4.970  -2.917 1.498  0.289  C08  BJ2 5  
BJ2 C09  C6  C 0 1 N N N -4.383 27.785 -5.042  -2.980 2.014  1.742  C09  BJ2 6  
BJ2 C10  C7  C 0 1 N N N -3.829 26.577 -5.875  -3.568 0.805  2.516  C10  BJ2 7  
BJ2 C11  C8  C 0 1 N N N -2.830 27.255 -6.884  -2.927 -0.387 1.762  C11  BJ2 8  
BJ2 C13  C9  C 0 1 N N N -2.216 29.654 -7.197  -2.874 -0.801 -0.717 C13  BJ2 9  
BJ2 C15  C10 C 0 1 N N S -1.675 29.358 -8.676  -2.747 -2.288 -0.508 C15  BJ2 10 
BJ2 C17  C11 C 0 1 N N N -0.102 29.733 -8.670  -1.283 -2.642 -0.238 C17  BJ2 11 
BJ2 C18  C12 C 0 1 N N N 0.619  29.242 -9.948  -1.174 -4.108 0.091  C18  BJ2 12 
BJ2 C21  C13 C 0 1 N N N -1.650 27.262 -1.084  1.692  0.474  0.081  C21  BJ2 13 
BJ2 C24  C14 C 0 1 N N N 0.604  27.507 0.047   3.316  0.887  -1.789 C24  BJ2 14 
BJ2 C25  C15 C 0 1 N N N 1.627  26.442 0.571   4.333  -0.105 -2.405 C25  BJ2 15 
BJ2 C26  C16 C 0 1 N N N 0.777  25.188 0.933   5.039  -0.654 -1.138 C26  BJ2 16 
BJ2 C27  C17 C 0 1 N N S -0.390 25.285 0.187   3.898  -0.704 -0.100 C27  BJ2 17 
BJ2 C28  C18 C 0 1 N N N -1.630 25.074 1.058   4.418  -0.293 1.254  C28  BJ2 18 
BJ2 N03  N1  N 0 1 N N N -2.627 28.926 -2.681  -0.470 1.546  0.370  N03  BJ2 19 
BJ2 N12  N2  N 0 1 N N N -2.705 28.536 -6.440  -2.904 0.029  0.345  N12  BJ2 20 
BJ2 N16  N3  N 0 1 N N N -2.457 30.137 -9.632  -3.208 -2.993 -1.712 N16  BJ2 21 
BJ2 N23  N4  N 0 1 N N N -0.476 26.794 -0.341  2.862  0.240  -0.545 N23  BJ2 22 
BJ2 O06  O1  O 0 1 N N N -0.286 29.806 -4.242  -2.241 4.148  -1.454 O06  BJ2 23 
BJ2 O07  O2  O 0 1 N N N 0.137  27.690 -4.526  -1.145 4.143  0.465  O07  BJ2 24 
BJ2 O14  O3  O 0 1 N N N -2.166 30.744 -6.709  -2.950 -0.351 -1.840 O14  BJ2 25 
BJ2 O19  O4  O 0 1 N N N 0.646  27.977 -10.142 0.025  -4.647 0.366  O19  BJ2 26 
BJ2 O20  O5  O 0 1 N N N 1.155  30.086 -10.757 -2.165 -4.799 0.109  O20  BJ2 27 
BJ2 O22  O6  O 0 1 N N N -2.550 26.477 -1.308  1.422  -0.119 1.104  O22  BJ2 28 
BJ2 O29  O7  O 0 1 N N N -2.082 26.052 1.723   5.386  -1.009 1.847  O29  BJ2 29 
BJ2 O30  O8  O 0 1 N N N -2.212 23.966 1.133   3.963  0.682  1.805  O30  BJ2 30 
BJ2 H011 H1  H 0 0 N N N -1.439 29.514 0.486   1.678  3.162  0.442  H011 BJ2 31 
BJ2 H013 H2  H 0 0 N N N -2.096 30.697 -0.695  2.265  2.796  -1.198 H013 BJ2 32 
BJ2 H012 H3  H 0 0 N N N -3.146 29.387 -0.058  0.679  3.573  -0.972 H012 BJ2 33 
BJ2 H021 H4  H 0 0 N N N -0.678 29.039 -1.824  0.424  1.161  -1.492 H021 BJ2 34 
BJ2 H041 H5  H 0 0 N N N -2.235 27.118 -3.750  -1.591 1.614  -1.405 H041 BJ2 35 
BJ2 H081 H6  H 0 0 N N N -3.582 29.676 -4.772  -3.791 1.840  -0.264 H081 BJ2 36 
BJ2 H091 H7  H 0 0 N N N -5.226 28.269 -5.557  -1.983 2.258  2.108  H091 BJ2 37 
BJ2 H092 H8  H 0 0 N N N -4.702 27.463 -4.040  -3.638 2.880  1.815  H092 BJ2 38 
BJ2 H101 H9  H 0 0 N N N -4.641 26.063 -6.411  -3.257 0.820  3.560  H101 BJ2 39 
BJ2 H102 H10 H 0 0 N N N -3.306 25.859 -5.226  -4.655 0.780  2.434  H102 BJ2 40 
BJ2 H112 H11 H 0 0 N N N -3.238 27.237 -7.905  -1.914 -0.565 2.122  H112 BJ2 41 
BJ2 H111 H12 H 0 0 N N N -1.857 26.743 -6.869  -3.537 -1.283 1.885  H111 BJ2 42 
BJ2 H151 H13 H 0 0 N N N -1.777 28.282 -8.879  -3.357 -2.588 0.345  H151 BJ2 43 
BJ2 H172 H14 H 0 0 N N N 0.371  29.265 -7.794  -0.688 -2.423 -1.125 H172 BJ2 44 
BJ2 H171 H15 H 0 0 N N N 0.002  30.826 -8.602  -0.916 -2.052 0.601  H171 BJ2 45 
BJ2 H242 H16 H 0 0 N N N 1.026  28.063 -0.803  3.801  1.838  -1.567 H242 BJ2 46 
BJ2 H241 H17 H 0 0 N N N 0.335  28.211 0.848   2.476  1.040  -2.467 H241 BJ2 47 
BJ2 H251 H18 H 0 0 N N N 2.360  26.196 -0.211  3.822  -0.904 -2.944 H251 BJ2 48 
BJ2 H252 H19 H 0 0 N N N 2.153  26.820 1.460   5.040  0.412  -3.054 H252 BJ2 49 
BJ2 H262 H20 H 0 0 N N N 0.544  25.182 2.008   5.438  -1.652 -1.320 H262 BJ2 50 
BJ2 H261 H21 H 0 0 N N N 1.322  24.269 0.671   5.830  0.023  -0.813 H261 BJ2 51 
BJ2 H271 H22 H 0 0 N N N -0.402 24.596 -0.670  3.487  -1.712 -0.049 H271 BJ2 52 
BJ2 H031 H23 H 0 0 N N N -2.689 29.902 -2.891  -0.302 2.139  1.169  H031 BJ2 53 
BJ2 H162 H25 H 0 0 N N N -3.416 29.857 -9.585  -2.658 -2.731 -2.516 H162 BJ2 54 
BJ2 H161 H26 H 0 0 N N N -2.382 31.109 -9.410  -3.193 -3.992 -1.574 H161 BJ2 55 
BJ2 H3   H28 H 0 1 N N N 0.643  29.823 -4.441  -2.172 5.113  -1.468 H3   BJ2 56 
BJ2 H4   H29 H 0 1 N N N 1.110  27.790 -10.950 0.045  -5.591 0.572  H4   BJ2 57 
BJ2 H5   H30 H 0 1 N N N -2.848 25.776 2.212   5.687  -0.707 2.714  H5   BJ2 58 
# 
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 
BJ2 O20 C18  DOUB N N 1  
BJ2 O19 C18  SING N N 2  
BJ2 C18 C17  SING N N 3  
BJ2 N16 C15  SING N N 4  
BJ2 C15 C17  SING N N 5  
BJ2 C15 C13  SING N N 6  
BJ2 C13 O14  DOUB N N 7  
BJ2 C13 N12  SING N N 8  
BJ2 C11 N12  SING N N 9  
BJ2 C11 C10  SING N N 10 
BJ2 N12 C08  SING N N 11 
BJ2 C10 C09  SING N N 12 
BJ2 C09 C08  SING N N 13 
BJ2 C08 C04  SING N N 14 
BJ2 O07 C05  DOUB N N 15 
BJ2 C05 O06  SING N N 16 
BJ2 C05 C04  SING N N 17 
BJ2 C04 N03  SING N N 18 
BJ2 N03 C02  SING N N 19 
BJ2 C02 C21  SING N N 20 
BJ2 C02 C01  SING N N 21 
BJ2 O22 C21  DOUB N N 22 
BJ2 C21 N23  SING N N 23 
BJ2 N23 C24  SING N N 24 
BJ2 N23 C27  SING N N 25 
BJ2 C24 C25  SING N N 26 
BJ2 C27 C26  SING N N 27 
BJ2 C27 C28  SING N N 28 
BJ2 C25 C26  SING N N 29 
BJ2 C28 O30  DOUB N N 30 
BJ2 C28 O29  SING N N 31 
BJ2 C01 H011 SING N N 32 
BJ2 C01 H013 SING N N 33 
BJ2 C01 H012 SING N N 34 
BJ2 C02 H021 SING N N 35 
BJ2 C04 H041 SING N N 36 
BJ2 C08 H081 SING N N 37 
BJ2 C09 H091 SING N N 38 
BJ2 C09 H092 SING N N 39 
BJ2 C10 H101 SING N N 40 
BJ2 C10 H102 SING N N 41 
BJ2 C11 H112 SING N N 42 
BJ2 C11 H111 SING N N 43 
BJ2 C15 H151 SING N N 44 
BJ2 C17 H172 SING N N 45 
BJ2 C17 H171 SING N N 46 
BJ2 C24 H242 SING N N 47 
BJ2 C24 H241 SING N N 48 
BJ2 C25 H251 SING N N 49 
BJ2 C25 H252 SING N N 50 
BJ2 C26 H262 SING N N 51 
BJ2 C26 H261 SING N N 52 
BJ2 C27 H271 SING N N 53 
BJ2 N03 H031 SING N N 54 
BJ2 N16 H162 SING N N 55 
BJ2 N16 H161 SING N N 56 
BJ2 O06 H3   SING N N 57 
BJ2 O19 H4   SING N N 58 
BJ2 O29 H5   SING N N 59 
# 
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 
BJ2 InChI            InChI                1.03  "InChI=1S/C18H28N4O8/c1-9(15(25)22-7-3-5-12(22)17(27)28)20-14(18(29)30)11-4-2-6-21(11)16(26)10(19)8-13(23)24/h9-12,14,20H,2-8,19H2,1H3,(H,23,24)(H,27,28)(H,29,30)/t9-,10-,11-,12-,14-/m0/s1" 
BJ2 InChIKey         InChI                1.03  AEFOOLCGQAWEBH-JNLQPACOSA-N                                                                                                                                                                   
BJ2 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O"                                                                                                              
BJ2 SMILES           CACTVS               3.385 "C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O"                                                                                                                      
BJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)C(=O)O"                                                                                                              
BJ2 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CC(=O)O)N)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 
BJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic 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 
BJ2 "Create component" 2017-10-05 EBI  
BJ2 "Initial release"  2017-12-20 RCSB 
# 
