data_27A # _chem_comp.id 27A _chem_comp.name "(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _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 277.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27A _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 3GK2 _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 27A C1 C1 C 0 1 Y N N -0.725 6.711 14.327 -0.416 3.669 -0.078 C1 27A 1 27A C2 C2 C 0 1 Y N N -0.045 7.926 14.384 -1.256 2.573 -0.075 C2 27A 2 27A C3 C3 C 0 1 Y N N 1.328 8.016 14.680 -0.734 1.299 0.113 C3 27A 3 27A C4 C4 C 0 1 Y N N 2.055 6.708 14.913 0.632 1.133 0.298 C4 27A 4 27A C5 C5 C 0 1 Y N N 1.301 5.529 14.880 1.467 2.233 0.294 C5 27A 5 27A C6 C6 C 0 1 Y N N -0.059 5.506 14.586 0.945 3.499 0.107 C6 27A 6 27A C7 C7 C 0 1 N N N 1.260 10.388 13.943 -2.585 0.296 1.185 C7 27A 7 27A C8 C8 C 0 1 N N N 1.189 11.642 14.807 -3.441 -0.973 1.206 C8 27A 8 27A C9 C9 C 0 1 N N N 3.644 10.995 14.942 -3.083 -1.254 -1.171 C9 27A 9 27A C10 C10 C 0 1 N N N 3.115 9.647 15.451 -2.227 0.015 -1.192 C10 27A 10 27A C11 C11 C 0 1 N N N 2.913 13.364 15.418 -4.977 -2.315 -0.098 C11 27A 11 27A C12 C12 C 0 1 N N N 3.483 6.503 15.313 1.203 -0.247 0.503 C12 27A 12 27A C13 C13 C 0 1 N N N 5.130 7.223 12.647 3.546 -1.043 -0.450 C13 27A 13 27A N5 N5 N 0 1 N N N 3.892 7.435 12.232 4.485 -0.142 -0.802 N5 27A 14 27A S1 S1 S 0 1 N N N 6.444 7.466 11.608 3.737 -1.963 0.981 S1 27A 15 27A N4 N4 N 0 1 N N N 5.392 6.816 13.882 2.457 -1.219 -1.224 N4 27A 16 27A N3 N3 N 0 1 N N N 4.691 6.536 14.885 1.334 -0.919 -0.792 N3 27A 17 27A N1 N1 N 0 1 N N N 1.906 9.317 14.698 -1.582 0.189 0.117 N1 27A 18 27A N2 N2 N 0 1 N N N 2.580 11.994 15.056 -4.086 -1.147 -0.102 N2 27A 19 27A H1 H1 H 0 1 N N N -1.776 6.698 14.081 -0.820 4.659 -0.229 H1 27A 20 27A H2 H2 H 0 1 N N N -0.594 8.836 14.193 -2.318 2.706 -0.219 H2 27A 21 27A H5 H5 H 0 1 N N N 1.798 4.594 15.093 2.530 2.104 0.438 H5 27A 22 27A H6 H6 H 0 1 N N N -0.595 4.569 14.558 1.600 4.358 0.104 H6 27A 23 27A H7 H7 H 0 1 N N N 0.243 10.078 13.661 -3.221 1.161 1.001 H7 27A 24 27A H7A H7A H 0 1 N N N 1.841 10.600 13.034 -2.082 0.411 2.146 H7A 27A 25 27A H8 H8 H 0 1 N N N 0.661 12.454 14.285 -2.808 -1.835 1.417 H8 27A 26 27A H8A H8A H 0 1 N N N 0.630 11.473 15.739 -4.204 -0.884 1.979 H8A 27A 27 27A H9 H9 H 0 1 N N N 4.510 11.305 15.546 -3.586 -1.369 -2.131 H9 27A 28 27A H9A H9A H 0 1 N N N 3.956 10.901 13.891 -2.446 -2.119 -0.987 H9A 27A 29 27A H10 H10 H 0 1 N N N 3.875 8.866 15.300 -1.464 -0.074 -1.965 H10 27A 30 27A H10A H10A H 0 0 N N N 2.887 9.710 16.525 -2.860 0.877 -1.403 H10A 27A 31 27A H11 H11 H 0 1 N N N 2.997 13.445 16.512 -5.751 -2.179 0.658 H11 27A 32 27A H11A H11A H 0 0 N N N 3.871 13.643 14.955 -5.442 -2.421 -1.079 H11A 27A 33 27A H11B H11B H 0 0 N N N 2.122 14.040 15.060 -4.400 -3.211 0.129 H11B 27A 34 27A H12 H12 H 0 1 N N N 3.555 7.260 16.108 2.184 -0.168 0.973 H12 27A 35 27A H12A H12A H 0 0 N N N 3.414 5.416 15.157 0.538 -0.823 1.146 H12A 27A 36 27A HN5 HN5 H 0 1 N N N 3.955 7.732 11.279 5.269 -0.016 -0.245 HN5 27A 37 27A HN5A HN5A H 0 0 N N N 3.055 7.320 12.767 4.377 0.379 -1.613 HN5A 27A 38 # 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 27A C1 C2 DOUB Y N 1 27A C1 C6 SING Y N 2 27A C2 C3 SING Y N 3 27A C3 C4 DOUB Y N 4 27A C3 N1 SING N N 5 27A C4 C5 SING Y N 6 27A C4 C12 SING N N 7 27A C5 C6 DOUB Y N 8 27A C7 C8 SING N N 9 27A C7 N1 SING N N 10 27A C8 N2 SING N N 11 27A C9 C10 SING N N 12 27A C9 N2 SING N N 13 27A C10 N1 SING N N 14 27A C11 N2 SING N N 15 27A C12 N3 SING N N 16 27A C13 N5 SING N N 17 27A C13 S1 DOUB N N 18 27A C13 N4 SING N N 19 27A N4 N3 DOUB N N 20 27A C1 H1 SING N N 21 27A C2 H2 SING N N 22 27A C5 H5 SING N N 23 27A C6 H6 SING N N 24 27A C7 H7 SING N N 25 27A C7 H7A SING N N 26 27A C8 H8 SING N N 27 27A C8 H8A SING N N 28 27A C9 H9 SING N N 29 27A C9 H9A SING N N 30 27A C10 H10 SING N N 31 27A C10 H10A SING N N 32 27A C11 H11 SING N N 33 27A C11 H11A SING N N 34 27A C11 H11B SING N N 35 27A C12 H12 SING N N 36 27A C12 H12A SING N N 37 27A N5 HN5 SING N N 38 27A N5 HN5A SING N N 39 # 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 27A SMILES ACDLabs 10.04 "S=C(/N=N\Cc2c(N1CCN(C)CC1)cccc2)N" 27A SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)c2ccccc2CN=NC(N)=S" 27A SMILES CACTVS 3.341 "CN1CCN(CC1)c2ccccc2CN=NC(N)=S" 27A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2ccccc2C/N=N\C(=S)N" 27A SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2ccccc2CN=NC(=S)N" 27A InChI InChI 1.03 "InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-" 27A InChIKey InChI 1.03 KAASZVAHBVMHCO-NXVVXOECSA-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 27A "SYSTEMATIC NAME" ACDLabs 10.04 "(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide" 27A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 27A "Create component" 2009-03-27 RCSB 27A "Modify aromatic_flag" 2011-06-04 RCSB 27A "Modify descriptor" 2011-06-04 RCSB #