data_CT4 # _chem_comp.id CT4 _chem_comp.name "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 Cl N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-12 _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 249.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CT4 _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 2ZJV _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 CT4 N N N 0 1 N N N 30.848 -27.081 -28.519 -1.036 -0.181 -0.140 N CT4 1 CT4 C C C 0 1 N N N 30.004 -27.387 -27.462 -2.372 -0.000 -0.106 C CT4 2 CT4 N1 N1 N 0 1 N N N 30.611 -26.970 -26.284 -2.884 1.247 -0.105 N1 CT4 3 CT4 N2 N2 N 0 1 N N N 28.841 -27.965 -27.736 -3.195 -1.066 -0.072 N2 CT4 4 CT4 C1 C1 C 0 1 N N N 30.554 -27.364 -29.918 -0.147 0.964 -0.357 C1 CT4 5 CT4 C2 C2 C 0 1 Y N N 30.189 -26.159 -30.736 1.280 0.486 -0.422 C2 CT4 6 CT4 C3 C3 C 0 1 N N N 31.899 -26.332 -26.063 -2.033 2.388 0.241 C3 CT4 7 CT4 S S S 0 1 Y N N 29.771 -26.317 -32.399 2.384 0.329 0.942 S CT4 8 CT4 C4 C4 C 0 1 Y N N 29.547 -24.630 -32.469 3.614 -0.231 -0.105 C4 CT4 9 CT4 N4 N4 N 0 1 Y N N 29.751 -23.941 -31.370 3.179 -0.271 -1.320 N4 CT4 10 CT4 C5 C5 C 0 1 Y N N 30.121 -24.821 -30.373 1.930 0.101 -1.524 C5 CT4 11 CT4 CL CL CL 0 0 N N N 29.074 -23.893 -33.939 5.215 -0.680 0.393 CL CT4 12 CT4 N5 N5 N 1 1 N N N 27.950 -28.299 -26.770 -4.459 -0.899 0.126 N5 CT4 13 CT4 O1 O1 O -1 1 N N N 26.888 -28.847 -27.136 -4.904 0.220 0.309 O1 CT4 14 CT4 O2 O2 O 0 1 N N N 28.191 -28.053 -25.561 -5.207 -1.860 0.130 O2 CT4 15 CT4 HN HN H 0 1 N N N 31.718 -26.636 -28.307 -0.663 -1.068 -0.017 HN CT4 16 CT4 HN1 HN1 H 0 1 N N N 30.077 -27.135 -25.455 -3.816 1.389 -0.335 HN1 CT4 17 CT4 H1 H1 H 0 1 N N N 31.452 -27.815 -30.366 -0.410 1.455 -1.294 H1 CT4 18 CT4 H1A H1A H 0 1 N N N 29.677 -28.028 -29.927 -0.257 1.670 0.467 H1A CT4 19 CT4 H3 H3 H 0 1 N N N 32.400 -26.171 -27.029 -2.639 3.294 0.282 H3 CT4 20 CT4 H3A H3A H 0 1 N N N 31.748 -25.364 -25.563 -1.572 2.216 1.214 H3A CT4 21 CT4 H3B H3B H 0 1 N N N 32.524 -26.979 -25.430 -1.256 2.505 -0.514 H3B CT4 22 CT4 H5 H5 H 0 1 N N N 30.344 -24.488 -29.370 1.472 0.099 -2.501 H5 CT4 23 # 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 CT4 N C SING N N 1 CT4 N C1 SING N N 2 CT4 C N1 SING N N 3 CT4 C N2 DOUB N N 4 CT4 N1 C3 SING N E 5 CT4 N2 N5 SING N N 6 CT4 C1 C2 SING N N 7 CT4 C2 S SING Y N 8 CT4 C2 C5 DOUB Y N 9 CT4 S C4 SING Y N 10 CT4 C4 N4 DOUB Y N 11 CT4 C4 CL SING N N 12 CT4 N4 C5 SING Y N 13 CT4 N5 O1 SING N N 14 CT4 N5 O2 DOUB N N 15 CT4 N HN SING N N 16 CT4 N1 HN1 SING N N 17 CT4 C1 H1 SING N N 18 CT4 C1 H1A SING N N 19 CT4 C3 H3 SING N N 20 CT4 C3 H3A SING N N 21 CT4 C3 H3B SING N N 22 CT4 C5 H5 SING N N 23 # 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 CT4 SMILES ACDLabs 10.04 "Clc1ncc(s1)CN/C(=N/[N+]([O-])=O)NC" CT4 SMILES_CANONICAL CACTVS 3.341 "CNC(/NCc1sc(Cl)nc1)=N\[N+]([O-])=O" CT4 SMILES CACTVS 3.341 "CNC(NCc1sc(Cl)nc1)=N[N+]([O-])=O" CT4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl" CT4 SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=N[N+](=O)[O-])NCc1cnc(s1)Cl" CT4 InChI InChI 1.03 "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" CT4 InChIKey InChI 1.03 PGOOBECODWQEAB-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 CT4 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" CT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitro-guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CT4 "Create component" 2008-03-12 PDBJ CT4 "Modify aromatic_flag" 2011-06-04 RCSB CT4 "Modify descriptor" 2011-06-04 RCSB #