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 #