data_5LF
# 
_chem_comp.id                                    5LF 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-19 
_chem_comp.pdbx_modified_date                    2016-04-29 
_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                        255.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5LF 
_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        5E0J 
_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 
5LF N19 N3  N 0 1 N N N 57.287 -50.232 15.696 8.734  -0.173 0.267  N19 5LF 1  
5LF C20 C15 C 0 1 N N N 56.224 -49.237 15.414 7.419  -0.813 0.129  C20 5LF 2  
5LF C21 C16 C 0 1 N N N 55.167 -49.310 16.625 6.325  0.257  0.161  C21 5LF 3  
5LF C22 C17 C 0 1 N N N 54.461 -50.666 16.668 4.956  -0.410 0.016  C22 5LF 4  
5LF C23 C18 C 0 1 N N N 53.927 -51.026 18.144 3.862  0.660  0.048  C23 5LF 5  
5LF C24 C19 C 0 1 N N N 55.025 -51.632 18.981 2.493  -0.006 -0.096 C24 5LF 6  
5LF C25 C20 C 0 1 N N N 55.429 -52.994 18.437 1.399  1.064  -0.064 C25 5LF 7  
5LF N26 N4  N 0 1 Y N N 56.226 -53.692 19.437 0.088  0.426  -0.202 N26 5LF 8  
5LF C27 C21 C 0 1 Y N N 57.510 -54.174 19.354 -0.954 0.562  0.651  C27 5LF 9  
5LF C28 C22 C 0 1 Y N N 57.902 -54.799 20.588 -1.957 -0.193 0.145  C28 5LF 10 
5LF C29 C23 C 0 1 N N N 59.248 -55.495 21.003 -3.333 -0.374 0.732  C29 5LF 11 
5LF C30 C24 C 0 1 N N S 60.185 -54.476 21.632 -4.386 -0.009 -0.317 C30 5LF 12 
5LF N31 N5  N 0 1 N N N 59.481 -53.534 22.516 -4.284 1.422  -0.635 N31 5LF 13 
5LF C42 C33 C 0 1 N N N 60.867 -53.673 20.552 -5.760 -0.306 0.226  C42 5LF 14 
5LF O43 O5  O 0 1 N N N 60.584 -52.559 20.211 -6.438 0.587  0.675  O43 5LF 15 
5LF N44 N6  N 0 1 Y N N 56.802 -54.642 21.342 -1.486 -0.747 -0.978 N44 5LF 16 
5LF N45 N7  N 0 1 Y N N 55.845 -54.001 20.666 -0.274 -0.356 -1.158 N45 5LF 17 
5LF H25 H25 H 0 1 N N N 57.964 -50.214 14.961 8.778  0.384  1.107  H25 5LF 18 
5LF H26 H26 H 0 1 N N N 56.659 -48.228 15.354 7.374  -1.350 -0.819 H26 5LF 19 
5LF H27 H27 H 0 1 N N N 55.725 -49.478 14.464 7.267  -1.513 0.951  H27 5LF 20 
5LF H28 H28 H 0 1 N N N 55.699 -49.153 17.575 6.370  0.794  1.108  H28 5LF 21 
5LF H29 H29 H 0 1 N N N 54.415 -48.519 16.492 6.477  0.956  -0.661 H29 5LF 22 
5LF H30 H30 H 0 1 N N N 53.605 -50.642 15.977 4.911  -0.947 -0.931 H30 5LF 23 
5LF H31 H31 H 0 1 N N N 55.169 -51.445 16.348 4.804  -1.109 0.838  H31 5LF 24 
5LF H32 H32 H 0 1 N N N 53.568 -50.107 18.631 3.907  1.197  0.996  H32 5LF 25 
5LF H33 H33 H 0 1 N N N 53.098 -51.745 18.062 4.014  1.360  -0.774 H33 5LF 26 
5LF H34 H34 H 0 1 N N N 55.899 -50.964 18.967 2.448  -0.543 -1.043 H34 5LF 27 
5LF H35 H35 H 0 1 N N N 54.668 -51.748 20.015 2.341  -0.706 0.726  H35 5LF 28 
5LF H36 H36 H 0 1 N N N 54.527 -53.582 18.210 1.444  1.601  0.883  H36 5LF 29 
5LF H37 H37 H 0 1 N N N 56.022 -52.863 17.520 1.551  1.763  -0.886 H37 5LF 30 
5LF H38 H38 H 0 1 N N N 58.140 -54.094 18.480 -0.980 1.154  1.554  H38 5LF 31 
5LF H39 H39 H 0 1 N N N 59.037 -56.294 21.729 -3.466 -1.413 1.033  H39 5LF 32 
5LF H40 H40 H 0 1 N N N 59.725 -55.927 20.111 -3.446 0.274  1.601  H40 5LF 33 
5LF H41 H41 H 0 1 N N N 60.951 -55.013 22.211 -4.218 -0.595 -1.220 H41 5LF 34 
5LF H42 H42 H 0 1 N N N 60.137 -52.887 22.904 -4.926 1.675  -1.372 H42 5LF 35 
5LF OXT OXT O 0 1 N Y N 61.949 -54.400 19.924 -6.230 -1.563 0.212  OXT 5LF 36 
5LF HXT HXT H 0 1 N Y N 62.346 -53.859 19.252 -7.117 -1.704 0.571  HXT 5LF 37 
5LF H2  H2  H 0 1 N Y N 57.731 -50.008 16.564 9.474  -0.859 0.249  H2  5LF 38 
5LF H1  H1  H 0 1 N Y N 58.792 -53.035 21.990 -4.436 1.987  0.186  H1  5LF 39 
# 
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 
5LF N19 C20 SING N N 1  
5LF C20 C21 SING N N 2  
5LF C21 C22 SING N N 3  
5LF C22 C23 SING N N 4  
5LF C23 C24 SING N N 5  
5LF C24 C25 SING N N 6  
5LF C25 N26 SING N N 7  
5LF N26 C27 SING Y N 8  
5LF N26 N45 SING Y N 9  
5LF C27 C28 DOUB Y N 10 
5LF C28 N44 SING Y N 11 
5LF C28 C29 SING N N 12 
5LF C29 C30 SING N N 13 
5LF C30 C42 SING N N 14 
5LF C30 N31 SING N N 15 
5LF C42 O43 DOUB N N 16 
5LF N44 N45 DOUB Y N 17 
5LF N19 H25 SING N N 18 
5LF C20 H26 SING N N 19 
5LF C20 H27 SING N N 20 
5LF C21 H28 SING N N 21 
5LF C21 H29 SING N N 22 
5LF C22 H30 SING N N 23 
5LF C22 H31 SING N N 24 
5LF C23 H32 SING N N 25 
5LF C23 H33 SING N N 26 
5LF C24 H34 SING N N 27 
5LF C24 H35 SING N N 28 
5LF C25 H36 SING N N 29 
5LF C25 H37 SING N N 30 
5LF C27 H38 SING N N 31 
5LF C29 H39 SING N N 32 
5LF C29 H40 SING N N 33 
5LF C30 H41 SING N N 34 
5LF N31 H42 SING N N 35 
5LF C42 OXT SING N N 36 
5LF OXT HXT SING N N 37 
5LF N19 H2  SING N N 38 
5LF N31 H1  SING N N 39 
# 
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 
5LF InChI            InChI                1.03  "InChI=1S/C11H21N5O2/c12-5-3-1-2-4-6-16-8-9(14-15-16)7-10(13)11(17)18/h8,10H,1-7,12-13H2,(H,17,18)/t10-/m0/s1" 
5LF InChIKey         InChI                1.03  KOUNDXGKKSOPJO-JTQLQIEISA-N                                                                                    
5LF SMILES_CANONICAL CACTVS               3.385 "NCCCCCCn1cc(C[C@H](N)C(O)=O)nn1"                                                                              
5LF SMILES           CACTVS               3.385 "NCCCCCCn1cc(C[CH](N)C(O)=O)nn1"                                                                               
5LF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(nnn1CCCCCCN)C[C@@H](C(=O)O)N"                                                                             
5LF SMILES           "OpenEye OEToolkits" 2.0.4 "c1c(nnn1CCCCCCN)CC(C(=O)O)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 
5LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic 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 
5LF "Create component" 2015-10-19 RCSB 
5LF "Initial release"  2016-05-04 RCSB 
# 
