data_BP8 # _chem_comp.id BP8 _chem_comp.name "5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-07 _chem_comp.pdbx_modified_date 2012-06-08 _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 270.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BP8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3VP3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BP8 C1 C1 C 0 1 N N N 7.703 -7.703 0.000 -0.000 -1.428 0.016 C1 BP8 1 BP8 C32 C32 C 0 1 N N N 7.193 -8.273 0.540 -1.247 -0.546 -0.082 C32 BP8 2 BP8 C30 C30 C 0 1 N N N 6.801 -9.743 0.374 -2.492 -1.431 -0.161 C30 BP8 3 BP8 C33 C33 C 0 1 Y N N 5.358 -9.866 -0.118 -3.720 -0.562 -0.258 C33 BP8 4 BP8 S35 S35 S 0 1 Y N N 4.934 -9.840 -1.778 -4.663 0.059 1.098 S35 BP8 5 BP8 N26 N26 N 0 1 Y N N 4.235 -9.991 0.590 -4.266 -0.135 -1.350 N26 BP8 6 BP8 N28 N28 N 0 1 Y N N 3.176 -10.055 -0.044 -5.295 0.587 -1.253 N28 BP8 7 BP8 C31 C31 C 0 1 Y N N 3.278 -9.992 -1.372 -5.736 0.854 -0.057 C31 BP8 8 BP8 N27 N27 N 0 1 N N N 2.261 -9.991 -2.230 -6.845 1.626 0.254 N27 BP8 9 BP8 H1 H1 H 0 1 N N N 8.645 -7.382 0.468 -0.063 -2.047 0.911 H1 BP8 10 BP8 H2 H2 H 0 1 N N N 7.912 -8.115 -0.998 0.063 -2.068 -0.864 H2 BP8 11 BP8 H3 H3 H 0 1 N N N 7.713 -8.249 1.509 -1.310 0.093 0.798 H3 BP8 12 BP8 H4 H4 H 0 1 N N N 6.897 -10.254 1.343 -2.429 -2.070 -1.041 H4 BP8 13 BP8 H5 H5 H 0 1 N N N 7.473 -10.216 -0.357 -2.556 -2.050 0.734 H5 BP8 14 BP8 H6 H6 H 0 1 N N N 2.610 -9.887 -3.161 -7.092 1.769 1.181 H6 BP8 15 BP8 H7 H7 H 0 1 N N N 1.762 -10.854 -2.156 -7.374 2.022 -0.456 H7 BP8 16 BP8 C2 C2 C 0 1 N N N ? ? ? 1.246 -0.544 0.095 C2 BP8 17 BP8 C3 C3 C 0 1 N N N ? ? ? 2.492 -1.426 0.193 C3 BP8 18 BP8 C4 C4 C 0 1 Y N N ? ? ? 3.719 -0.555 0.271 C4 BP8 19 BP8 S1 S1 S 0 1 Y N N ? ? ? 4.666 0.030 -1.099 S1 BP8 20 BP8 C6 C6 C 0 1 Y N N ? ? ? 5.735 0.855 0.038 C6 BP8 21 BP8 N2 N2 N 0 1 Y N N ? ? ? 5.294 0.618 1.240 N2 BP8 22 BP8 N1 N1 N 0 1 Y N N ? ? ? 4.262 -0.098 1.352 N1 BP8 23 BP8 N3 N3 N 0 1 N N N ? ? ? 6.846 1.619 -0.290 N3 BP8 24 BP8 H8 H8 H 0 1 N N N 6.227 -7.754 0.629 -1.184 0.073 -0.977 H8 BP8 25 BP8 H9 H9 H 0 1 N N N ? ? ? 1.309 0.075 -0.800 H9 BP8 26 BP8 H10 H10 H 0 1 N N N ? ? ? 1.182 0.095 0.975 H10 BP8 27 BP8 H11 H11 H 0 1 N N N ? ? ? 2.429 -2.045 1.088 H11 BP8 28 BP8 H12 H12 H 0 1 N N N ? ? ? 2.555 -2.065 -0.687 H12 BP8 29 BP8 H13 H13 H 0 1 N N N ? ? ? 7.095 1.737 -1.220 H13 BP8 30 BP8 H14 H14 H 0 1 N N N ? ? ? 7.373 2.035 0.410 H14 BP8 31 # 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 BP8 N27 C31 SING N N 1 BP8 S35 C31 SING Y N 2 BP8 S35 C33 SING Y N 3 BP8 C31 N28 DOUB Y N 4 BP8 C33 C30 SING N N 5 BP8 C33 N26 DOUB Y N 6 BP8 N28 N26 SING Y N 7 BP8 C1 C32 SING N N 8 BP8 C30 C32 SING N N 9 BP8 C1 H1 SING N N 10 BP8 C1 H2 SING N N 11 BP8 C32 H3 SING N N 12 BP8 C30 H4 SING N N 13 BP8 C30 H5 SING N N 14 BP8 N27 H6 SING N N 15 BP8 N27 H7 SING N N 16 BP8 C1 C2 SING N N 17 BP8 C2 C3 SING N N 18 BP8 C3 C4 SING N N 19 BP8 C4 S1 SING Y N 20 BP8 S1 C6 SING Y N 21 BP8 C6 N2 DOUB Y N 22 BP8 N2 N1 SING Y N 23 BP8 N1 C4 DOUB Y N 24 BP8 C6 N3 SING N N 25 BP8 C32 H8 SING N N 26 BP8 C2 H9 SING N N 27 BP8 C2 H10 SING N N 28 BP8 C3 H11 SING N N 29 BP8 C3 H12 SING N N 30 BP8 N3 H13 SING N N 31 BP8 N3 H14 SING N N 32 # 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 BP8 SMILES ACDLabs 12.01 "n1nc(sc1CCCCCc2nnc(s2)N)N" BP8 InChI InChI 1.03 "InChI=1S/C9H14N6S2/c10-8-14-12-6(16-8)4-2-1-3-5-7-13-15-9(11)17-7/h1-5H2,(H2,10,14)(H2,11,15)" BP8 InChIKey InChI 1.03 KEOUOMDZUGENOX-UHFFFAOYSA-N BP8 SMILES_CANONICAL CACTVS 3.370 "Nc1sc(CCCCCc2sc(N)nn2)nn1" BP8 SMILES CACTVS 3.370 "Nc1sc(CCCCCc2sc(N)nn2)nn1" BP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCc1nnc(s1)N)CCc2nnc(s2)N" BP8 SMILES "OpenEye OEToolkits" 1.7.6 "C(CCc1nnc(s1)N)CCc2nnc(s2)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 BP8 "SYSTEMATIC NAME" ACDLabs 12.01 "5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)" BP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[5-(5-azanyl-1,3,4-thiadiazol-2-yl)pentyl]-1,3,4-thiadiazol-2-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 BP8 "Create component" 2012-05-07 PDBJ #