data_C1A # _chem_comp.id C1A _chem_comp.name "(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 366.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1A _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 2ANQ _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 C1A C1 C1 C 0 1 N N N 32.748 43.296 7.493 -1.323 -1.215 2.301 C1 C1A 1 C1A C2 C2 C 0 1 Y N N 33.332 44.276 8.527 -0.633 -0.582 1.120 C2 C1A 2 C1A C3 C3 C 0 1 Y N N 34.664 44.722 8.295 0.604 0.013 1.280 C3 C1A 3 C1A C4 C4 C 0 1 Y N N 35.246 45.598 9.195 1.237 0.594 0.197 C4 C1A 4 C1A C5 C5 C 0 1 N N N 36.655 46.081 8.970 2.585 1.244 0.371 C5 C1A 5 C1A S1 S1 S 0 1 N N N 37.367 45.570 10.449 3.886 0.018 0.088 S1 C1A 6 C1A C6 C6 C 0 1 N N N 38.920 46.002 10.284 5.312 1.019 0.349 C6 C1A 7 C1A N1 N1 N 0 1 N N N 39.214 46.910 9.431 5.177 2.279 0.654 N1 C1A 8 C1A N2 N2 N 0 1 N N N 39.898 45.418 11.136 6.573 0.469 0.230 N2 C1A 9 C1A C7 C7 C 0 1 N N N 41.271 45.670 10.799 6.720 -0.831 -0.204 C7 C1A 10 C1A N3 N3 N 0 1 N N N 42.169 44.723 10.919 5.680 -1.505 -0.606 N3 C1A 11 C1A N4 N4 N 0 1 N N N 41.692 46.886 10.239 7.964 -1.416 -0.214 N4 C1A 12 C1A C8 C8 C 0 1 Y N N 34.533 46.027 10.297 0.632 0.579 -1.046 C8 C1A 13 C1A C9 C9 C 0 1 N N N 35.168 46.982 11.276 1.322 1.212 -2.227 C9 C1A 14 C1A C10 C10 C 0 1 Y N N 33.241 45.584 10.504 -0.605 -0.017 -1.206 C10 C1A 15 C1A C11 C11 C 0 1 Y N N 32.639 44.673 9.694 -1.236 -0.601 -0.124 C11 C1A 16 C1A C12 C12 C 0 1 N N N 31.253 44.154 9.978 -2.582 -1.256 -0.299 C12 C1A 17 C1A S2 S2 S 0 1 N N N 31.560 42.527 10.680 -3.888 -0.034 -0.021 S2 C1A 18 C1A C13 C13 C 0 1 N N N 30.248 41.995 11.451 -5.310 -1.040 -0.283 C13 C1A 19 C1A N5 N5 N 0 1 N N N 29.189 42.907 11.749 -5.169 -2.300 -0.585 N5 C1A 20 C1A N6 N6 N 0 1 N N N 29.982 40.618 11.886 -6.572 -0.495 -0.168 N6 C1A 21 C1A C14 C14 C 0 1 N N N 30.757 39.599 11.958 -6.721 0.861 0.038 C14 C1A 22 C1A N7 N7 N 0 1 N N N 31.983 39.912 11.800 -5.679 1.642 0.015 N7 C1A 23 C1A N8 N8 N 0 1 N N N 30.451 38.460 12.133 -7.970 1.388 0.266 N8 C1A 24 C1A H51 H51 H 0 1 N N N 37.128 45.628 8.087 2.691 2.058 -0.345 H51 C1A 25 C1A H52 H52 H 0 1 N N N 36.717 47.169 8.817 2.671 1.637 1.384 H52 C1A 26 C1A HN1 HN1 H 0 1 N N N 40.187 47.140 9.449 5.958 2.813 0.869 HN1 C1A 27 C1A HN2 HN2 H 0 1 N N N 39.643 44.862 11.927 7.355 0.998 0.453 HN2 C1A 28 C1A HN3 HN3 H 0 1 N N N 43.065 45.011 10.581 5.783 -2.420 -0.911 HN3 C1A 29 C1A HN41 HN41 H 0 0 N N N 42.643 47.001 9.951 8.738 -0.914 0.084 HN41 C1A 30 C1A HN42 HN42 H 0 0 N N N 41.041 47.637 10.128 8.067 -2.331 -0.520 HN42 C1A 31 C1A H91 H91 H 0 1 N N N 34.960 48.017 10.967 1.946 0.470 -2.724 H91 C1A 32 C1A H92 H92 H 0 1 N N N 34.752 46.808 12.280 0.574 1.585 -2.928 H92 C1A 33 C1A H93 H93 H 0 1 N N N 36.255 46.817 11.296 1.944 2.039 -1.885 H93 C1A 34 C1A H10 H10 H 0 1 N N N 32.687 45.977 11.343 -1.077 -0.029 -2.178 H10 C1A 35 C1A H121 H121 H 0 0 N N N 30.713 44.804 10.682 -2.664 -1.652 -1.311 H121 C1A 36 C1A H122 H122 H 0 0 N N N 30.648 44.092 9.062 -2.687 -2.069 0.419 H122 C1A 37 C1A HN5 HN5 H 0 1 N N N 28.426 42.456 12.212 -5.950 -2.872 -0.658 HN5 C1A 38 C1A HN6 HN6 H 0 1 N N N 29.040 40.446 12.174 -7.354 -1.065 -0.231 HN6 C1A 39 C1A HN7 HN7 H 0 1 N N N 32.582 39.113 11.844 -5.784 2.595 0.159 HN7 C1A 40 C1A HN81 HN81 H 0 0 N N N 31.156 37.751 12.156 -8.747 0.807 0.283 HN81 C1A 41 C1A HN82 HN82 H 0 0 N N N 29.490 38.214 12.257 -8.075 2.342 0.410 HN82 C1A 42 C1A H1 H1 H 0 1 N N N 32.996 42.264 7.784 -1.947 -0.473 2.798 H1 C1A 43 C1A H20 H20 H 0 1 N N N 31.655 43.413 7.453 -1.945 -2.042 1.958 ? ? 44 C1A H21 H21 H 0 1 N N N 33.176 43.510 6.503 -0.576 -1.589 3.001 ? ? 45 C1A H31 H31 H 0 1 N N N 35.213 44.382 7.429 1.076 0.025 2.251 H31 C1A 46 # # 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 C1A C1 C2 SING N N 1 C1A C2 C3 DOUB Y N 2 C1A C2 C11 SING Y N 3 C1A C3 C4 SING Y N 4 C1A C4 C5 SING N N 5 C1A C4 C8 DOUB Y N 6 C1A C5 S1 SING N N 7 C1A C5 H51 SING N N 8 C1A C5 H52 SING N N 9 C1A S1 C6 SING N N 10 C1A C6 N1 DOUB N N 11 C1A C6 N2 SING N N 12 C1A N1 HN1 SING N N 13 C1A N2 C7 SING N N 14 C1A N2 HN2 SING N N 15 C1A C7 N3 DOUB N N 16 C1A C7 N4 SING N N 17 C1A N3 HN3 SING N N 18 C1A N4 HN41 SING N N 19 C1A N4 HN42 SING N N 20 C1A C8 C9 SING N N 21 C1A C8 C10 SING Y N 22 C1A C9 H91 SING N N 23 C1A C9 H92 SING N N 24 C1A C9 H93 SING N N 25 C1A C10 C11 DOUB Y N 26 C1A C10 H10 SING N N 27 C1A C11 C12 SING N N 28 C1A C12 S2 SING N N 29 C1A C12 H121 SING N N 30 C1A C12 H122 SING N N 31 C1A S2 C13 SING N N 32 C1A C13 N5 DOUB N N 33 C1A C13 N6 SING N N 34 C1A N5 HN5 SING N N 35 C1A N6 C14 SING N N 36 C1A N6 HN6 SING N N 37 C1A C14 N7 DOUB N N 38 C1A C14 N8 SING N N 39 C1A N7 HN7 SING N N 40 C1A N8 HN81 SING N N 41 C1A N8 HN82 SING N N 42 C1A C1 H1 SING N N 43 C1A C1 H20 SING N N 44 C1A C1 H21 SING N N 45 C1A C3 H31 SING N N 46 # # 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 C1A SMILES ACDLabs 12.01 "S(C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[N@H])NC(=[N@H])N)C" C1A InChI InChI 1.03 "InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)" C1A InChIKey InChI 1.03 UQMGTQSCMRRWFV-UHFFFAOYSA-N C1A SMILES_CANONICAL CACTVS 3.370 "Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N" C1A SMILES CACTVS 3.370 "Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N" C1A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N" C1A SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc(c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)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 C1A "SYSTEMATIC NAME" ACDLabs 12.01 "(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate)" C1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[4-[(N-carbamimidoylcarbamimidoyl)sulfanylmethyl]-2,5-dimethyl-phenyl]methyl N-carbamimidoylcarbamimidothioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C1A "Create component" 2005-08-31 RCSB C1A "Modify descriptor" 2011-06-04 RCSB C1A "Other modification" 2011-10-10 RCSB C1A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C1A _pdbx_chem_comp_synonyms.name "4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##