data_YMA # _chem_comp.id YMA _chem_comp.name "7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H33 N5 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-14 _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 511.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YMA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PY0 _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 YMA O8 O8 O 0 1 N N N 3.600 14.705 2.420 3.174 0.508 1.188 O8 YMA 1 YMA C2 C2 C 0 1 N N N 3.227 13.510 3.027 3.150 -0.571 0.648 C2 YMA 2 YMA O7 O7 O 0 1 N N N 2.234 13.477 3.939 4.171 -1.427 0.814 O7 YMA 3 YMA C1 C1 C 0 1 N N N 3.918 12.189 2.679 1.974 -0.959 -0.210 C1 YMA 4 YMA N1 N1 N 0 1 N N N 3.202 11.428 1.673 0.930 0.068 -0.104 N1 YMA 5 YMA C10 C10 C 0 1 N N N 3.530 11.539 0.229 0.058 -0.093 -1.275 C10 YMA 6 YMA C11 C11 C 0 1 N N N 3.555 13.005 -0.271 0.755 0.475 -2.513 C11 YMA 7 YMA N3 N3 N 0 1 N N N 2.708 13.294 -1.453 -0.088 0.256 -3.695 N3 YMA 8 YMA C14 C14 C 0 1 N N N 2.108 14.661 -1.586 0.635 0.822 -4.841 C14 YMA 9 YMA C15 C15 C 0 1 N N N 0.897 14.763 -2.131 0.014 0.326 -6.122 C15 YMA 10 YMA N5 N5 N 0 1 N N N 0.766 16.120 -2.221 0.528 0.702 -7.310 N5 YMA 11 YMA C16 C16 C 0 1 N N N 1.488 17.300 -1.521 -0.075 0.219 -8.554 C16 YMA 12 YMA C18 C18 C 0 1 N N N 2.802 18.188 -1.061 0.693 0.790 -9.748 C18 YMA 13 YMA S2 S2 S 0 1 N N N 3.844 18.470 -2.524 -0.054 0.193 -11.289 S2 YMA 14 YMA O6 O6 O 0 1 N N N 0.041 13.974 -2.369 -0.947 -0.411 -6.083 O6 YMA 15 YMA C12 C12 C 0 1 N N N 2.535 12.286 -2.527 -1.294 1.074 -3.510 C12 YMA 16 YMA C13 C13 C 0 1 N N N 1.614 11.176 -2.153 -2.286 0.323 -2.660 C13 YMA 17 YMA O4 O4 O 0 1 N N N 2.021 9.853 -2.244 -3.399 0.936 -2.229 O4 YMA 18 YMA O3 O3 O 0 1 N N N 0.387 11.478 -1.713 -2.078 -0.830 -2.367 O3 YMA 19 YMA C3 C3 C 0 1 N N N 2.153 10.500 2.157 0.121 -0.270 1.073 C3 YMA 20 YMA C4 C4 C 0 1 N N N 1.005 10.281 1.142 0.905 0.066 2.344 C4 YMA 21 YMA N2 N2 N 0 1 N N N -0.197 10.323 1.661 0.040 -0.120 3.516 N2 YMA 22 YMA C5 C5 C 0 1 N N N -0.518 10.508 3.194 -0.249 -1.558 3.602 C5 YMA 23 YMA C6 C6 C 0 1 N N N -1.287 11.733 3.561 -1.387 -1.897 2.675 C6 YMA 24 YMA O2 O2 O 0 1 N N N -2.633 11.635 3.880 -1.992 -1.015 2.113 O2 YMA 25 YMA O1 O1 O 0 1 N N N -0.663 12.923 3.562 -1.729 -3.179 2.473 O1 YMA 26 YMA C7 C7 C 0 1 N N N -1.471 10.088 0.824 0.848 0.218 4.695 C7 YMA 27 YMA C8 C8 C 0 1 N N N -2.175 11.565 0.577 -0.052 0.376 5.893 C8 YMA 28 YMA O5 O5 O 0 1 N N N -1.335 12.677 -0.201 -1.255 0.317 5.759 O5 YMA 29 YMA N4 N4 N 0 1 N N N -3.029 12.414 1.113 0.480 0.584 7.114 N4 YMA 30 YMA C9 C9 C 0 1 N N N -3.060 13.960 1.288 -0.395 0.738 8.278 C9 YMA 31 YMA C17 C17 C 0 1 N N N -2.973 15.136 2.352 0.455 0.961 9.530 C17 YMA 32 YMA S1 S1 S 0 1 N N N -4.181 15.586 3.655 -0.628 1.152 10.972 S1 YMA 33 YMA HO7 HO7 H 0 1 N N N 1.979 12.661 4.354 4.926 -1.178 1.365 HO7 YMA 34 YMA H11 1H1 H 0 1 N N N 4.092 11.576 3.594 2.295 -1.045 -1.248 H11 YMA 35 YMA H12 2H1 H 0 1 N N N 4.976 12.361 2.372 1.577 -1.916 0.127 H12 YMA 36 YMA H101 1H10 H 0 0 N N N 2.837 10.919 -0.386 -0.149 -1.151 -1.430 H101 YMA 37 YMA H102 2H10 H 0 0 N N N 4.490 11.022 -0.003 -0.877 0.440 -1.108 H102 YMA 38 YMA H111 1H11 H 0 0 N N N 4.606 13.322 -0.469 0.920 1.544 -2.378 H111 YMA 39 YMA H112 2H11 H 0 0 N N N 3.293 13.697 0.564 1.714 -0.025 -2.652 H112 YMA 40 YMA H141 1H14 H 0 0 N N N 2.816 15.318 -2.143 1.679 0.513 -4.800 H141 YMA 41 YMA H142 2H14 H 0 0 N N N 2.102 15.156 -0.587 0.576 1.910 -4.807 H142 YMA 42 YMA HN5 HN5 H 0 1 N N N 0.026 16.273 -2.906 1.297 1.291 -7.340 HN5 YMA 43 YMA H161 1H16 H 0 0 N N N 1.057 17.148 -0.504 -1.114 0.543 -8.603 H161 YMA 44 YMA H162 2H16 H 0 0 N N N 0.926 18.125 -2.017 -0.031 -0.869 -8.581 H162 YMA 45 YMA H181 1H18 H 0 0 N N N 3.363 17.719 -0.219 1.732 0.466 -9.699 H181 YMA 46 YMA H182 2H18 H 0 0 N N N 2.520 19.136 -0.546 0.649 1.879 -9.721 H182 YMA 47 YMA HS2 HS2 H 0 1 N N N 4.600 18.981 -2.259 0.747 0.794 -12.186 HS2 YMA 48 YMA H121 1H12 H 0 0 N N N 3.522 11.887 -2.857 -1.026 2.009 -3.017 H121 YMA 49 YMA H122 2H12 H 0 0 N N N 2.205 12.771 -3.475 -1.738 1.291 -4.482 H122 YMA 50 YMA HO4 HO4 H 0 1 N N N 1.434 9.145 -2.006 -4.036 0.454 -1.683 HO4 YMA 51 YMA H31 1H3 H 0 1 N N N 1.751 10.838 3.141 -0.109 -1.336 1.061 H31 YMA 52 YMA H32 2H3 H 0 1 N N N 2.600 9.526 2.464 -0.805 0.302 1.055 H32 YMA 53 YMA H41 1H4 H 0 1 N N N 1.155 9.325 0.588 1.238 1.103 2.300 H41 YMA 54 YMA H42 2H4 H 0 1 N N N 1.089 11.007 0.300 1.771 -0.590 2.422 H42 YMA 55 YMA H51 1H5 H 0 1 N N N 0.426 10.464 3.786 -0.525 -1.813 4.625 H51 YMA 56 YMA H52 2H5 H 0 1 N N N -1.041 9.603 3.582 0.636 -2.125 3.313 H52 YMA 57 YMA HO1 HO1 H 0 1 N N N -1.153 13.703 3.796 -2.460 -3.397 1.878 HO1 YMA 58 YMA H71 1H7 H 0 1 N N N -2.164 9.346 1.284 1.380 1.151 4.515 H71 YMA 59 YMA H72 2H7 H 0 1 N N N -1.275 9.534 -0.124 1.567 -0.579 4.884 H72 YMA 60 YMA HN4 HN4 H 0 1 N N N -3.767 11.789 1.437 1.443 0.632 7.221 HN4 YMA 61 YMA H91 1H9 H 0 1 N N N -4.029 14.203 0.792 -0.996 -0.162 8.403 H91 YMA 62 YMA H92 2H9 H 0 1 N N N -2.252 14.263 0.581 -1.052 1.595 8.128 H92 YMA 63 YMA H171 1H17 H 0 0 N N N -2.813 16.066 1.758 1.056 1.862 9.405 H171 YMA 64 YMA H172 2H17 H 0 0 N N N -2.002 14.990 2.881 1.112 0.104 9.680 H172 YMA 65 YMA HS1 HS1 H 0 1 N N N -4.129 16.289 4.291 0.293 1.332 11.935 HS1 YMA 66 # 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 YMA O8 C2 DOUB N N 1 YMA C2 O7 SING N N 2 YMA C2 C1 SING N N 3 YMA O7 HO7 SING N N 4 YMA C1 N1 SING N N 5 YMA C1 H11 SING N N 6 YMA C1 H12 SING N N 7 YMA N1 C10 SING N N 8 YMA N1 C3 SING N N 9 YMA C10 C11 SING N N 10 YMA C10 H101 SING N N 11 YMA C10 H102 SING N N 12 YMA C11 N3 SING N N 13 YMA C11 H111 SING N N 14 YMA C11 H112 SING N N 15 YMA N3 C14 SING N N 16 YMA N3 C12 SING N N 17 YMA C14 C15 SING N N 18 YMA C14 H141 SING N N 19 YMA C14 H142 SING N N 20 YMA C15 N5 SING N N 21 YMA C15 O6 DOUB N N 22 YMA N5 C16 SING N N 23 YMA N5 HN5 SING N N 24 YMA C16 C18 SING N N 25 YMA C16 H161 SING N N 26 YMA C16 H162 SING N N 27 YMA C18 S2 SING N N 28 YMA C18 H181 SING N N 29 YMA C18 H182 SING N N 30 YMA S2 HS2 SING N N 31 YMA C12 C13 SING N N 32 YMA C12 H121 SING N N 33 YMA C12 H122 SING N N 34 YMA C13 O4 SING N N 35 YMA C13 O3 DOUB N N 36 YMA O4 HO4 SING N N 37 YMA C3 C4 SING N N 38 YMA C3 H31 SING N N 39 YMA C3 H32 SING N N 40 YMA C4 N2 SING N N 41 YMA C4 H41 SING N N 42 YMA C4 H42 SING N N 43 YMA N2 C5 SING N N 44 YMA N2 C7 SING N N 45 YMA C5 C6 SING N N 46 YMA C5 H51 SING N N 47 YMA C5 H52 SING N N 48 YMA C6 O2 DOUB N N 49 YMA C6 O1 SING N N 50 YMA O1 HO1 SING N N 51 YMA C7 C8 SING N N 52 YMA C7 H71 SING N N 53 YMA C7 H72 SING N N 54 YMA C8 O5 DOUB N N 55 YMA C8 N4 SING N N 56 YMA N4 C9 SING N N 57 YMA N4 HN4 SING N N 58 YMA C9 C17 SING N N 59 YMA C9 H91 SING N N 60 YMA C9 H92 SING N N 61 YMA C17 S1 SING N N 62 YMA C17 H171 SING N N 63 YMA C17 H172 SING N N 64 YMA S1 HS1 SING N N 65 # 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 YMA SMILES ACDLabs 10.04 "O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O" YMA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS" YMA SMILES CACTVS 3.341 "OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS" YMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O" YMA SMILES "OpenEye OEToolkits" 1.5.0 "C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O" YMA InChI InChI 1.03 "InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)" YMA InChIKey InChI 1.03 MRDWXQKAAKNXSP-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 YMA "SYSTEMATIC NAME" ACDLabs 10.04 "N,N-bis{2-[(carboxymethyl){2-oxo-2-[(2-sulfanylethyl)amino]ethyl}amino]ethyl}glycine" YMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[bis[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YMA "Create component" 2004-10-14 RCSB YMA "Modify descriptor" 2011-06-04 RCSB #