data_BTZ # _chem_comp.id BTZ _chem_comp.name "N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N6 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-10 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 324.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTZ _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 2R2U _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 BTZ C44 C44 C 0 1 Y N N 49.804 74.000 17.381 5.394 -1.070 -0.002 C44 BTZ 1 BTZ C49 C49 C 0 1 N N N 53.527 70.124 17.264 0.243 2.174 -0.003 C49 BTZ 2 BTZ O49 O49 O 0 1 N N N 53.160 70.141 18.488 -0.084 3.346 -0.003 O49 BTZ 3 BTZ NP NP N 0 1 N N N 54.490 69.184 16.732 -0.701 1.212 -0.002 NP BTZ 4 BTZ C50 C50 C 0 1 N N N 55.193 68.087 17.545 -2.120 1.577 -0.002 C50 BTZ 5 BTZ C51 C51 C 0 1 N N N 56.205 67.086 16.914 -2.974 0.308 -0.001 C51 BTZ 6 BTZ C52 C52 C 0 1 N N N 56.717 66.113 17.998 -4.455 0.689 -0.001 C52 BTZ 7 BTZ C53 C53 C 0 1 N N N 57.728 65.076 17.473 -5.309 -0.580 0.000 C53 BTZ 8 BTZ C54 C54 C 0 1 N N N 59.123 64.092 15.382 -7.690 -1.197 0.001 C54 BTZ 9 BTZ NR NR N 0 1 N N N 58.175 65.015 16.010 -6.727 -0.215 0.001 NR BTZ 10 BTZ NS NS N 0 1 N N N 59.496 64.079 14.040 -7.321 -2.521 0.002 NS BTZ 11 BTZ NT NT N 0 1 N N N 59.708 63.126 16.247 -8.952 -0.872 0.002 NT BTZ 12 BTZ C48 C48 C 0 1 Y N N 53.038 71.038 16.090 1.669 1.807 -0.004 C48 BTZ 13 BTZ C47 C47 C 0 1 Y N N 53.126 71.379 14.715 2.655 2.731 0.001 C47 BTZ 14 BTZ S46 S46 S 0 1 Y N N 52.135 72.611 14.189 4.168 1.935 0.006 S46 BTZ 15 BTZ C46 C46 C 0 1 Y N N 51.482 72.804 15.740 3.366 0.369 0.002 C46 BTZ 16 BTZ NO NO N 0 1 Y N N 52.057 71.889 16.717 2.079 0.545 -0.003 NO BTZ 17 BTZ S43 S43 S 0 1 Y N N 48.619 75.094 17.763 5.773 -2.790 -0.001 S43 BTZ 18 BTZ C43 C43 C 0 1 Y N N 48.696 75.554 16.140 4.107 -3.171 -0.000 C43 BTZ 19 BTZ NN NN N 0 1 Y N N 49.642 74.880 15.228 3.397 -2.097 -0.001 NN BTZ 20 BTZ C45 C45 C 0 1 Y N N 50.367 73.857 16.064 4.049 -0.941 0.003 C45 BTZ 21 BTZ H44 H44 H 0 1 N N N 50.175 73.357 18.166 6.110 -0.261 -0.003 H44 BTZ 22 BTZ HNP HNP H 0 1 N N N 54.715 69.254 15.760 -0.441 0.278 -0.002 HNP BTZ 23 BTZ H501 1H50 H 0 0 N N N 55.761 68.621 18.321 -2.343 2.166 0.888 H501 BTZ 24 BTZ H502 2H50 H 0 0 N N N 54.355 67.428 17.816 -2.344 2.165 -0.892 H502 BTZ 25 BTZ H511 1H51 H 0 0 N N N 55.706 66.515 16.117 -2.750 -0.281 -0.891 H511 BTZ 26 BTZ H512 2H51 H 0 0 N N N 57.055 67.643 16.493 -2.749 -0.280 0.889 H512 BTZ 27 BTZ H521 1H52 H 0 0 N N N 57.212 66.705 18.782 -4.679 1.278 0.889 H521 BTZ 28 BTZ H522 2H52 H 0 0 N N N 55.845 65.555 18.370 -4.679 1.277 -0.891 H522 BTZ 29 BTZ H531 1H53 H 0 0 N N N 57.269 64.097 17.675 -5.085 -1.169 -0.890 H531 BTZ 30 BTZ H532 2H53 H 0 0 N N N 58.654 65.380 17.983 -5.085 -1.168 0.890 H532 BTZ 31 BTZ HNR HNR H 0 1 N N N 57.765 65.696 15.403 -6.988 0.719 0.000 HNR BTZ 32 BTZ HNS1 1HNS H 0 0 N N N 59.012 64.807 13.555 -6.382 -2.763 0.001 HNS1 BTZ 33 BTZ HNS2 2HNS H 0 0 N N N 60.146 63.441 13.627 -8.000 -3.214 0.002 HNS2 BTZ 34 BTZ HNT HNT H 0 1 N N N 60.336 62.550 15.724 -9.632 -1.564 0.002 HNT BTZ 35 BTZ H47 H47 H 0 1 N N N 53.800 70.867 14.045 2.510 3.801 0.001 H47 BTZ 36 BTZ H43 H43 H 0 1 N N N 48.054 76.340 15.770 3.705 -4.173 0.001 H43 BTZ 37 # 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 BTZ NS C54 SING N N 1 BTZ S46 C47 SING Y N 2 BTZ S46 C46 SING Y N 3 BTZ C47 C48 DOUB Y N 4 BTZ NN C45 SING Y N 5 BTZ NN C43 DOUB Y N 6 BTZ C54 NR SING N N 7 BTZ C54 NT DOUB N N 8 BTZ C46 C45 SING Y N 9 BTZ C46 NO DOUB Y N 10 BTZ NR C53 SING N N 11 BTZ C45 C44 DOUB Y N 12 BTZ C48 NO SING Y N 13 BTZ C48 C49 SING N N 14 BTZ C43 S43 SING Y N 15 BTZ NP C49 SING N N 16 BTZ NP C50 SING N N 17 BTZ C51 C50 SING N N 18 BTZ C51 C52 SING N N 19 BTZ C49 O49 DOUB N N 20 BTZ C44 S43 SING Y N 21 BTZ C53 C52 SING N N 22 BTZ C44 H44 SING N N 23 BTZ NP HNP SING N N 24 BTZ C50 H501 SING N N 25 BTZ C50 H502 SING N N 26 BTZ C51 H511 SING N N 27 BTZ C51 H512 SING N N 28 BTZ C52 H521 SING N N 29 BTZ C52 H522 SING N N 30 BTZ C53 H531 SING N N 31 BTZ C53 H532 SING N N 32 BTZ NR HNR SING N N 33 BTZ NS HNS1 SING N N 34 BTZ NS HNS2 SING N N 35 BTZ NT HNT SING N N 36 BTZ C47 H47 SING N N 37 BTZ C43 H43 SING N N 38 # 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 BTZ SMILES ACDLabs 10.04 "O=C(c1nc(sc1)c2ncsc2)NCCCCNC(=[N@H])N" BTZ SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2" BTZ SMILES CACTVS 3.341 "NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2" BTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCCCNC(=O)c1csc(n1)c2cscn2" BTZ SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCCNC(=O)c1csc(n1)c2cscn2" BTZ InChI InChI 1.03 "InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)" BTZ InChIKey InChI 1.03 VSIFMASDYAMOAN-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 BTZ "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-carbamimidamidobutyl)-2,4'-bi-1,3-thiazole-4-carboxamide" BTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BTZ "Create component" 2007-09-10 RCSB BTZ "Modify aromatic_flag" 2011-06-04 RCSB BTZ "Modify descriptor" 2011-06-04 RCSB #