data_4XQ
# 
_chem_comp.id                                    4XQ 
_chem_comp.name                                  "4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-18 
_chem_comp.pdbx_modified_date                    2016-06-24 
_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                        290.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4XQ 
_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        5BXU 
_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 
4XQ C14 C1  C 0 1 N N N 8.570  2.088  -9.078  8.033   0.570  -0.318 C14 4XQ 1  
4XQ C15 C2  C 0 1 N N N 10.046 1.832  -9.170  6.950   0.664  0.759  C15 4XQ 2  
4XQ C16 C3  C 0 1 Y N N 10.527 4.119  -8.087  4.792   -0.611 0.611  C16 4XQ 3  
4XQ N6  N1  N 0 1 Y N N 10.761 2.752  -8.262  5.647   0.340  0.170  N6  4XQ 4  
4XQ C17 C4  C 0 1 Y N N 11.504 4.503  -7.180  3.722   -0.569 -0.217 C17 4XQ 5  
4XQ C18 C5  C 0 1 N N N 11.809 5.846  -6.660  2.494   -1.440 -0.148 C18 4XQ 6  
4XQ N7  N2  N 0 1 Y N N 12.241 3.344  -6.853  3.969   0.398  -1.108 N7  4XQ 7  
4XQ C19 C6  C 0 1 N N N 13.070 6.343  -7.262  1.247   -0.558 -0.073 C19 4XQ 8  
4XQ C20 C7  C 0 1 N N N 12.860 6.577  -8.675  -0.000  -1.442 -0.003 C20 4XQ 9  
4XQ C21 C8  C 0 1 N N N 13.775 7.632  -9.170  -1.248  -0.559 0.072  C21 4XQ 10 
4XQ C22 C9  C 0 1 N N N 13.060 8.899  -9.388  -2.494  -1.443 0.142  C22 4XQ 11 
4XQ N8  N3  N 0 1 Y N N 11.803 2.325  -7.489  5.120   0.913  -0.855 N8  4XQ 12 
4XQ C23 C10 C 0 1 Y N N 13.273 9.456  -10.664 -3.723  -0.574 0.216  C23 4XQ 13 
4XQ C24 C11 C 0 1 Y N N 13.017 9.083  -11.945 -4.793  -0.612 -0.612 C24 4XQ 14 
4XQ C25 C12 C 0 1 N N N 13.010 10.451 -14.095 -6.948  0.667  -0.758 C25 4XQ 15 
4XQ N9  N4  N 0 1 Y N N 13.210 10.201 -12.679 -5.647  0.340  -0.170 N9  4XQ 16 
4XQ C29 C13 C 0 1 N N N 10.465 11.230 -14.064 -9.391  0.914  -0.296 C29 4XQ 17 
4XQ C30 C14 C 0 1 N N N 12.013 11.576 -14.404 -8.032  0.573  0.318  C30 4XQ 18 
4XQ N11 N5  N 0 1 Y N N 13.626 11.186 -11.931 -5.118  0.910  0.857  N11 4XQ 19 
4XQ N12 N6  N 0 1 Y N N 13.677 10.749 -10.709 -3.973  0.383  1.116  N12 4XQ 20 
4XQ C31 C15 C 0 1 N N N 7.756  0.937  -9.531  9.393   0.908  0.297  C31 4XQ 21 
4XQ H1  H1  H 0 1 N N N 8.325  2.959  -9.704  8.058   -0.442 -0.721 H1  4XQ 22 
4XQ H2  H2  H 0 1 N N N 8.316  2.306  -8.030  7.811   1.276  -1.118 H2  4XQ 23 
4XQ H3  H3  H 0 1 N N N 10.257 0.792  -8.880  7.171   -0.042 1.560  H3  4XQ 24 
4XQ H4  H4  H 0 1 N N N 10.384 2.000  -10.203 6.925   1.676  1.163  H4  4XQ 25 
4XQ H5  H5  H 0 1 N N N 9.766  4.731  -8.548  4.937   -1.275 1.451  H5  4XQ 26 
4XQ H6  H6  H 0 1 N N N 11.920 5.798  -5.567  2.443   -2.067 -1.038 H6  4XQ 27 
4XQ H7  H7  H 0 1 N N N 10.987 6.532  -6.915  2.546   -2.072 0.739  H7  4XQ 28 
4XQ H8  H8  H 0 1 N N N 13.863 5.593  -7.127  1.298   0.069  0.817  H8  4XQ 29 
4XQ H9  H9  H 0 1 N N N 13.366 7.283  -6.773  1.195   0.074  -0.960 H9  4XQ 30 
4XQ H10 H10 H 0 1 N N N 11.820 6.895  -8.838  -0.051  -2.068 -0.893 H10 4XQ 31 
4XQ H11 H11 H 0 1 N N N 13.050 5.645  -9.228  0.052   -2.073 0.883  H11 4XQ 32 
4XQ H12 H12 H 0 1 N N N 14.220 7.303  -10.121 -1.196  0.068  0.962  H12 4XQ 33 
4XQ H13 H13 H 0 1 N N N 14.571 7.793  -8.428  -1.299  0.073  -0.815 H13 4XQ 34 
4XQ H14 H14 H 0 1 N N N 13.398 9.623  -8.632  -2.546  -2.070 -0.749 H14 4XQ 35 
4XQ H15 H15 H 0 1 N N N 11.982 8.716  -9.264  -2.442  -2.075 1.028  H15 4XQ 36 
4XQ H16 H16 H 0 1 N N N 12.723 8.106  -12.299 -4.937  -1.271 -1.456 H16 4XQ 37 
4XQ H17 H17 H 0 1 N N N 12.639 9.525  -14.559 -6.921  1.680  -1.159 H17 4XQ 38 
4XQ H18 H18 H 0 1 N N N 13.980 10.720 -14.538 -7.171  -0.036 -1.560 H18 4XQ 39 
4XQ H19 H19 H 0 1 N N N 9.832  12.093 -14.318 -9.614  0.211  -1.098 H19 4XQ 40 
4XQ H20 H20 H 0 1 N N N 10.147 10.356 -14.652 -10.163 0.848  0.471  H20 4XQ 41 
4XQ H21 H21 H 0 1 N N N 10.366 11.006 -12.991 -9.364  1.927  -0.697 H21 4XQ 42 
4XQ H22 H22 H 0 1 N N N 12.302 12.460 -13.817 -8.058  -0.440 0.720  H22 4XQ 43 
4XQ H23 H23 H 0 1 N N N 12.083 11.810 -15.477 -7.809  1.276  1.121  H23 4XQ 44 
4XQ H24 H24 H 0 1 N N N 6.688  1.184  -9.440  9.615   0.202  1.098  H24 4XQ 45 
4XQ H25 H25 H 0 1 N N N 7.992  0.712  -10.582 10.165  0.841  -0.470 H25 4XQ 46 
4XQ H26 H26 H 0 1 N N N 7.983  0.059  -8.908  9.368   1.920  0.701  H26 4XQ 47 
# 
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 
4XQ C30 C25 SING N N 1  
4XQ C30 C29 SING N N 2  
4XQ C25 N9  SING N N 3  
4XQ N9  C24 SING Y N 4  
4XQ N9  N11 SING Y N 5  
4XQ C24 C23 DOUB Y N 6  
4XQ N11 N12 DOUB Y N 7  
4XQ N12 C23 SING Y N 8  
4XQ C23 C22 SING N N 9  
4XQ C31 C14 SING N N 10 
4XQ C22 C21 SING N N 11 
4XQ C21 C20 SING N N 12 
4XQ C15 C14 SING N N 13 
4XQ C15 N6  SING N N 14 
4XQ C20 C19 SING N N 15 
4XQ N6  C16 SING Y N 16 
4XQ N6  N8  SING Y N 17 
4XQ C16 C17 DOUB Y N 18 
4XQ N8  N7  DOUB Y N 19 
4XQ C19 C18 SING N N 20 
4XQ C17 N7  SING Y N 21 
4XQ C17 C18 SING N N 22 
4XQ C14 H1  SING N N 23 
4XQ C14 H2  SING N N 24 
4XQ C15 H3  SING N N 25 
4XQ C15 H4  SING N N 26 
4XQ C16 H5  SING N N 27 
4XQ C18 H6  SING N N 28 
4XQ C18 H7  SING N N 29 
4XQ C19 H8  SING N N 30 
4XQ C19 H9  SING N N 31 
4XQ C20 H10 SING N N 32 
4XQ C20 H11 SING N N 33 
4XQ C21 H12 SING N N 34 
4XQ C21 H13 SING N N 35 
4XQ C22 H14 SING N N 36 
4XQ C22 H15 SING N N 37 
4XQ C24 H16 SING N N 38 
4XQ C25 H17 SING N N 39 
4XQ C25 H18 SING N N 40 
4XQ C29 H19 SING N N 41 
4XQ C29 H20 SING N N 42 
4XQ C29 H21 SING N N 43 
4XQ C30 H22 SING N N 44 
4XQ C30 H23 SING N N 45 
4XQ C31 H24 SING N N 46 
4XQ C31 H25 SING N N 47 
4XQ C31 H26 SING N N 48 
# 
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 
4XQ SMILES           ACDLabs              12.01 "C(Cn1cc(nn1)CCCCCc2cn(CCC)nn2)C"                                                                     
4XQ InChI            InChI                1.03  "InChI=1S/C15H26N6/c1-3-10-20-12-14(16-18-20)8-6-5-7-9-15-13-21(11-4-2)19-17-15/h12-13H,3-11H2,1-2H3" 
4XQ InChIKey         InChI                1.03  MUTHZRDXMHMSAA-UHFFFAOYSA-N                                                                           
4XQ SMILES_CANONICAL CACTVS               3.385 "CCCn1cc(CCCCCc2cn(CCC)nn2)nn1"                                                                       
4XQ SMILES           CACTVS               3.385 "CCCn1cc(CCCCCc2cn(CCC)nn2)nn1"                                                                       
4XQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCn1cc(nn1)CCCCCc2cn(nn2)CCC"                                                                       
4XQ SMILES           "OpenEye OEToolkits" 1.9.2 "CCCn1cc(nn1)CCCCCc2cn(nn2)CCC"                                                                       
# 
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 
4XQ "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)"              
4XQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-propyl-4-[5-(1-propyl-1,2,3-triazol-4-yl)pentyl]-1,2,3-triazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4XQ "Create component" 2015-06-18 EBI  
4XQ "Initial release"  2016-06-29 RCSB 
# 
