data_5MW
# 
_chem_comp.id                                    5MW 
_chem_comp.name                                  "(2~{S})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl-pentanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-23 
_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                        213.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5MW 
_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        5E6J 
_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 
5MW N   N   N 0 1 N N N Y Y N 133.722 2.097  290.215 -3.041 1.651  -0.713 N   5MW 1  
5MW CA  CA  C 0 1 N N S Y N N 133.392 1.005  289.352 -3.169 0.202  -0.509 CA  5MW 2  
5MW C   C   C 0 1 N N N Y N Y 132.129 0.340  289.846 -4.531 -0.106 0.057  C   5MW 3  
5MW O   O   O 0 1 N N N Y N Y 132.051 -0.065 290.993 -5.170 0.762  0.601  O   5MW 4  
5MW CB  CB  C 0 1 N N N N N N 134.544 0.043  289.341 -2.091 -0.272 0.467  CB  5MW 5  
5MW CG  CG  C 0 1 N N N N N N 134.479 -0.856 288.117 -0.710 -0.073 -0.161 CG  5MW 6  
5MW CD  CD  C 0 1 N N N N N N 133.746 -2.161 288.406 0.368  -0.548 0.816  CD  5MW 7  
5MW N1  N1  N 0 1 Y N N N N N 136.418 -4.653 287.778 3.291  -0.470 -1.156 N1  5MW 8  
5MW C1  C1  C 0 1 Y N N N N N 135.374 -5.225 287.058 3.737  0.257  -0.125 C1  5MW 9  
5MW C2  C2  C 0 1 Y N N N N N 134.259 -4.397 287.188 2.717  0.335  0.760  C2  5MW 10 
5MW N2  N2  N 0 1 Y N N N N N 134.625 -3.303 288.005 1.690  -0.356 0.214  N2  5MW 11 
5MW N3  N3  N 0 1 Y N N N N N 135.952 -3.468 288.362 2.074  -0.818 -0.924 N3  5MW 12 
5MW C8  C8  C 0 1 N N N N N N 135.463 -6.590 286.230 5.107  0.867  0.021  C8  5MW 13 
5MW N5  N5  N 0 1 N N N N N N 135.547 -7.708 287.142 6.031  -0.131 0.578  N5  5MW 14 
5MW H   H1  H 0 1 N N N Y Y N 132.964 2.749  290.234 -3.700 1.979  -1.403 H1  5MW 15 
5MW H2  H2  H 0 1 N Y N Y Y N 133.889 1.753  291.139 -3.150 2.150  0.157  H2  5MW 16 
5MW HA  H4  H 0 1 N N N Y N N 133.223 1.373  288.329 -3.047 -0.311 -1.463 H4  5MW 17 
5MW H6  H6  H 0 1 N N N N N N 134.505 -0.578 290.248 -2.157 0.304  1.390  H6  5MW 18 
5MW H7  H7  H 0 1 N N N N N N 135.487 0.609  289.324 -2.241 -1.329 0.688  H7  5MW 19 
5MW H8  H8  H 0 1 N N N N N N 135.504 -1.089 287.792 -0.644 -0.649 -1.084 H8  5MW 20 
5MW H9  H9  H 0 1 N N N N N N 133.951 -0.323 287.312 -0.561 0.984  -0.381 H9  5MW 21 
5MW H10 H10 H 0 1 N N N N N N 132.809 -2.195 287.830 0.301  0.029  1.738  H10 5MW 22 
5MW H11 H11 H 0 1 N N N N N N 133.519 -2.228 289.480 0.218  -1.604 1.036  H11 5MW 23 
5MW H12 H12 H 0 1 N N N N N N 133.289 -4.562 286.743 2.721  0.847  1.711  H12 5MW 24 
5MW H13 H13 H 0 1 N N N N N N 134.566 -6.696 285.603 5.468  1.190  -0.956 H13 5MW 25 
5MW H14 H14 H 0 1 N N N N N N 136.358 -6.572 285.590 5.053  1.725  0.690  H14 5MW 26 
5MW H15 H15 H 0 1 N N N N N N 135.603 -8.560 286.621 6.049  -0.964 0.009  H15 5MW 27 
5MW H16 H16 H 0 1 N Y N N N N 136.363 -7.612 287.712 6.957  0.254  0.687  H16 5MW 28 
5MW OXT OXT O 0 1 N Y N Y N Y 131.138 0.234  288.967 -5.034 -1.347 -0.043 OXT 5MW 29 
5MW HXT H3  H 0 1 N Y N Y N Y 130.395 -0.194 289.377 -5.911 -1.497 0.335  H3  5MW 30 
# 
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 
5MW C8  C1  SING N N 1  
5MW C8  N5  SING N N 2  
5MW C1  C2  DOUB Y N 3  
5MW C1  N1  SING Y N 4  
5MW C2  N2  SING Y N 5  
5MW N1  N3  DOUB Y N 6  
5MW N2  N3  SING Y N 7  
5MW N2  CD  SING N N 8  
5MW CG  CD  SING N N 9  
5MW CG  CB  SING N N 10 
5MW CB  CA  SING N N 11 
5MW CA  C   SING N N 12 
5MW CA  N   SING N N 13 
5MW C   O   DOUB N N 14 
5MW N   H   SING N N 15 
5MW N   H2  SING N N 16 
5MW CA  HA  SING N N 17 
5MW CB  H6  SING N N 18 
5MW CB  H7  SING N N 19 
5MW CG  H8  SING N N 20 
5MW CG  H9  SING N N 21 
5MW CD  H10 SING N N 22 
5MW CD  H11 SING N N 23 
5MW C2  H12 SING N N 24 
5MW C8  H13 SING N N 25 
5MW C8  H14 SING N N 26 
5MW N5  H15 SING N N 27 
5MW N5  H16 SING N N 28 
5MW C   OXT SING N N 29 
5MW OXT HXT SING N N 30 
# 
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 
5MW InChI            InChI                1.03  "InChI=1S/C8H15N5O2/c9-4-6-5-13(12-11-6)3-1-2-7(10)8(14)15/h5,7H,1-4,9-10H2,(H,14,15)/t7-/m0/s1" 
5MW InChIKey         InChI                1.03  STKLNEOQJAUXGX-ZETCQYMHSA-N                                                                      
5MW SMILES_CANONICAL CACTVS               3.385 "NCc1cn(CCC[C@H](N)C(O)=O)nn1"                                                                   
5MW SMILES           CACTVS               3.385 "NCc1cn(CCC[CH](N)C(O)=O)nn1"                                                                    
5MW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(nnn1CCC[C@@H](C(=O)O)N)CN"                                                                  
5MW SMILES           "OpenEye OEToolkits" 2.0.4 "c1c(nnn1CCCC(C(=O)O)N)CN"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           5MW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.4 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl-pentanoic 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 
5MW "Create component" 2015-10-23 RCSB 
5MW "Initial release"  2016-05-18 RCSB 
5MW "Modify backbone"  2023-11-03 PDBE 
# 
