data_CBT # _chem_comp.id CBT _chem_comp.name "N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 334.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CBT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PZO _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 CBT CL3 CL3 CL 0 0 N N N 8.606 14.609 25.530 -1.288 0.446 -6.394 CL3 CBT 1 CBT C29 C29 C 0 1 Y N N 7.335 14.488 24.738 -0.997 0.006 -4.740 C29 CBT 2 CBT C28 C28 C 0 1 Y N N 7.362 14.454 23.321 0.157 -0.674 -4.397 C28 CBT 3 CBT C26 C26 C 0 1 Y N N 6.190 14.533 22.564 0.388 -1.023 -3.080 C26 CBT 4 CBT C27 C27 C 0 1 Y N N 6.098 14.566 25.429 -1.917 0.342 -3.762 C27 CBT 5 CBT C25 C25 C 0 1 Y N N 4.942 14.616 24.657 -1.687 -0.012 -2.446 C25 CBT 6 CBT C22 C22 C 0 1 Y N N 4.961 14.597 23.242 -0.533 -0.693 -2.105 C22 CBT 7 CBT C17 C17 C 0 1 N N N 3.592 14.499 22.524 -0.281 -1.074 -0.669 C17 CBT 8 CBT N13 N13 N 0 1 N N N 3.487 14.741 21.078 0.448 0.003 0.001 N13 CBT 9 CBT C16 C16 C 0 1 Y N N 3.790 15.931 20.562 1.845 0.007 0.000 C16 CBT 10 CBT N18 N18 N 0 1 Y N N 3.764 16.187 19.242 2.621 0.910 0.562 N18 CBT 11 CBT N20 N20 N 0 1 Y N N 4.191 17.513 19.067 3.939 0.499 0.303 N20 CBT 12 CBT N21 N21 N 0 1 Y N N 4.480 18.039 20.330 3.868 -0.593 -0.377 N21 CBT 13 CBT N19 N19 N 0 1 Y N N 4.214 17.011 21.257 2.635 -0.907 -0.563 N19 CBT 14 CBT C1 C1 C 0 1 N N N 2.920 13.689 20.156 -0.286 1.078 0.672 C1 CBT 15 CBT C2 C2 C 0 1 Y N N 3.070 12.173 20.555 -0.536 0.695 2.108 C2 CBT 16 CBT C3 C3 C 0 1 Y N N 4.286 11.607 20.937 0.385 1.030 3.083 C3 CBT 17 CBT C5 C5 C 0 1 Y N N 4.381 10.209 21.185 0.156 0.679 4.400 C5 CBT 18 CBT C7 C7 C 0 1 Y N N 3.252 9.356 21.051 -0.994 -0.007 4.743 C7 CBT 19 CBT CL8 CL8 CL 0 0 N N N 3.432 7.837 21.210 -1.282 -0.448 6.397 CL8 CBT 20 CBT C6 C6 C 0 1 Y N N 2.008 9.905 20.663 -1.916 -0.342 3.767 C6 CBT 21 CBT C4 C4 C 0 1 Y N N 1.945 11.296 20.453 -1.689 0.014 2.451 C4 CBT 22 CBT H28 H28 H 0 1 N N N 8.325 14.363 22.791 0.877 -0.933 -5.159 H28 CBT 23 CBT H26 H26 H 0 1 N N N 6.234 14.545 21.462 1.289 -1.555 -2.813 H26 CBT 24 CBT H27 H27 H 0 1 N N N 6.037 14.587 26.530 -2.818 0.874 -4.029 H27 CBT 25 CBT H25 H25 H 0 1 N N N 3.976 14.673 25.186 -2.407 0.246 -1.684 H25 CBT 26 CBT H171 1H17 H 0 0 N N N 2.876 15.177 23.044 -1.233 -1.238 -0.164 H171 CBT 27 CBT H172 2H17 H 0 0 N N N 3.154 13.497 22.743 0.309 -1.989 -0.635 H172 CBT 28 CBT H20 H20 H 0 1 N N N 4.276 18.007 18.179 4.750 0.951 0.584 H20 CBT 29 CBT H11 1H1 H 0 1 N N N 3.344 13.837 19.135 0.300 1.996 0.638 H11 CBT 30 CBT H12 2H1 H 0 1 N N N 1.842 13.910 19.976 -1.239 1.237 0.167 H12 CBT 31 CBT H3 H3 H 0 1 N N N 5.168 12.261 21.042 1.283 1.566 2.815 H3 CBT 32 CBT H5 H5 H 0 1 N N N 5.350 9.778 21.487 0.877 0.940 5.161 H5 CBT 33 CBT H6 H6 H 0 1 N N N 1.117 9.270 20.529 -2.814 -0.878 4.034 H6 CBT 34 CBT H4 H4 H 0 1 N N N 0.961 11.722 20.195 -2.408 -0.246 1.689 H4 CBT 35 # 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 CBT CL3 C29 SING N N 1 CBT C29 C28 DOUB Y N 2 CBT C29 C27 SING Y N 3 CBT C28 C26 SING Y N 4 CBT C28 H28 SING N N 5 CBT C26 C22 DOUB Y N 6 CBT C26 H26 SING N N 7 CBT C27 C25 DOUB Y N 8 CBT C27 H27 SING N N 9 CBT C25 C22 SING Y N 10 CBT C25 H25 SING N N 11 CBT C22 C17 SING N N 12 CBT C17 N13 SING N N 13 CBT C17 H171 SING N N 14 CBT C17 H172 SING N N 15 CBT N13 C16 SING N N 16 CBT N13 C1 SING N N 17 CBT C16 N18 DOUB Y N 18 CBT C16 N19 SING Y N 19 CBT N18 N20 SING Y N 20 CBT N20 N21 SING Y N 21 CBT N20 H20 SING N N 22 CBT N21 N19 DOUB Y N 23 CBT C1 C2 SING N N 24 CBT C1 H11 SING N N 25 CBT C1 H12 SING N N 26 CBT C2 C3 DOUB Y N 27 CBT C2 C4 SING Y N 28 CBT C3 C5 SING Y N 29 CBT C3 H3 SING N N 30 CBT C5 C7 DOUB Y N 31 CBT C5 H5 SING N N 32 CBT C7 CL8 SING N N 33 CBT C7 C6 SING Y N 34 CBT C6 C4 DOUB Y N 35 CBT C6 H6 SING N N 36 CBT C4 H4 SING N N 37 # 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 CBT SMILES ACDLabs 10.04 "Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3" CBT SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1" CBT SMILES CACTVS 3.341 "Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1" CBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl" CBT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl" CBT InChI InChI 1.03 "InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)" CBT InChIKey InChI 1.03 UOUXILZUBDIWQU-UHFFFAOYSA-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 CBT "SYSTEMATIC NAME" ACDLabs 10.04 "N,N-bis(4-chlorobenzyl)-2H-tetrazol-5-amine" CBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CBT "Create component" 2003-07-21 RCSB CBT "Modify descriptor" 2011-06-04 RCSB #