data_ATA # _chem_comp.id ATA _chem_comp.name "ATRAZINE GLUTATHIONE CONJUGATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H30 N8 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 486.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ATA _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 1BYE _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 ATA "N'" "N'" N 0 1 N N N -16.828 34.252 63.160 -1.726 1.895 5.951 "N'" ATA 1 ATA "CA'" "CA'" C 0 1 N N S -15.808 33.973 62.102 -2.683 0.879 5.495 "CA'" ATA 2 ATA "CB'" "CB'" C 0 1 N N N -14.379 34.011 62.662 -1.948 -0.182 4.675 "CB'" ATA 3 ATA "CG'" "CG'" C 0 1 N N N -13.275 34.248 61.664 -1.287 0.476 3.462 "CG'" ATA 4 ATA "CC'" "CC'" C 0 1 N N N -16.133 32.557 61.586 -3.334 0.230 6.689 "CC'" ATA 5 ATA "O1'" "O1'" O 0 1 N N N -16.026 32.289 60.373 -2.728 0.136 7.730 "O1'" ATA 6 ATA "O2'" "O2'" O 0 1 N N N -16.505 31.750 62.450 -4.587 -0.242 6.596 "O2'" ATA 7 ATA "C'" "C'" C 0 1 N N N -11.869 33.745 61.964 -0.563 -0.569 2.655 "C'" ATA 8 ATA "O'" "O'" O 0 1 N N N -11.719 33.094 62.999 -0.574 -1.728 3.014 "O'" ATA 9 ATA N5 N5 N 0 1 Y N N -5.698 28.852 62.469 -0.145 0.492 -5.516 N5 ATA 10 ATA C6 C6 C 0 1 Y N N -6.576 28.958 63.492 0.877 0.274 -4.694 C6 ATA 11 ATA N1 N1 N 0 1 Y N N -7.759 29.567 63.290 0.652 -0.081 -3.433 N1 ATA 12 ATA C2 C2 C 0 1 Y N N -7.775 30.390 62.221 -0.596 -0.210 -2.991 C2 ATA 13 ATA N3 N3 N 0 1 Y N N -6.627 30.902 61.722 -1.618 0.007 -3.814 N3 ATA 14 ATA C4 C4 C 0 1 Y N N -5.584 30.054 61.861 -1.392 0.359 -5.075 C4 ATA 15 ATA N N N 0 1 N N N -10.855 34.471 61.473 0.096 -0.217 1.534 N ATA 16 ATA CA CA C 0 1 N N R -9.470 34.102 61.281 0.800 -1.234 0.749 CA ATA 17 ATA C C C 0 1 N N N -8.591 35.188 60.648 2.219 -1.358 1.243 C ATA 18 ATA O O O 0 1 N N N -7.965 34.902 59.622 2.799 -2.420 1.161 O ATA 19 ATA CB CB C 0 1 N N N -9.169 32.695 60.757 0.808 -0.825 -0.725 CB ATA 20 ATA SG SG S 0 1 N N N -9.230 31.359 61.998 -0.894 -0.677 -1.319 SG ATA 21 ATA N7 N7 N 0 1 N N N -4.332 30.242 61.044 -2.453 0.585 -5.929 N7 ATA 22 ATA N11 N11 N 0 1 N N N -6.515 27.810 64.448 2.171 0.412 -5.151 N11 ATA 23 ATA C12 C12 C 0 1 N N N -5.982 26.643 63.706 3.298 0.172 -4.246 C12 ATA 24 ATA C13 C13 C 0 1 N N N -5.372 25.523 64.562 4.612 0.392 -4.997 C13 ATA 25 ATA C8 C8 C 0 1 N N N -3.447 31.375 61.507 -3.827 0.438 -5.444 C8 ATA 26 ATA C9 C9 C 0 1 N N N -2.723 32.021 60.305 -4.744 1.390 -6.214 C9 ATA 27 ATA C10 C10 C 0 1 N N N -4.231 32.455 62.294 -4.293 -1.003 -5.660 C10 ATA 28 ATA ND 'N"' N 0 1 N N N -8.301 36.252 61.393 2.842 -0.288 1.776 ND ATA 29 ATA CAD 'CA"' C 0 1 N N N -7.943 37.583 60.918 4.221 -0.409 2.257 CAD ATA 30 ATA CD 'C"' C 0 1 N N N -7.017 37.391 59.721 4.680 0.918 2.801 CD ATA 31 ATA OD 'O"' O 0 1 N N N -6.211 38.295 59.397 3.933 1.868 2.789 OD ATA 32 ATA "OT'" 'OT"' O 0 1 N N N -6.733 36.169 59.567 5.920 1.047 3.300 "OT'" ATA 33 ATA "HN'1" "1HN'" H 0 0 N N N -17.777 34.226 62.788 -1.242 2.227 5.130 "HN'1" ATA 34 ATA "HN'2" "2HN'" H 0 0 N N N -16.638 35.134 63.634 -1.041 1.416 6.516 "HN'2" ATA 35 ATA "HA'" "HA'" H 0 1 N N N -15.849 34.744 61.297 -3.447 1.351 4.877 "HA'" ATA 36 ATA "HB'1" "1HB'" H 0 0 N N N -14.315 34.766 63.479 -2.659 -0.936 4.336 "HB'1" ATA 37 ATA "HB'2" "2HB'" H 0 0 N N N -14.174 33.076 63.234 -1.184 -0.654 5.293 "HB'2" ATA 38 ATA "HG'1" "1HG'" H 0 0 N N N -13.595 33.840 60.676 -0.577 1.230 3.801 "HG'1" ATA 39 ATA "HG'2" "2HG'" H 0 0 N N N -13.222 35.340 61.445 -2.051 0.948 2.844 "HG'2" ATA 40 ATA "HO'2" "2HO'" H 0 0 N N N -16.705 30.877 62.132 -5.004 -0.659 7.363 "HO'2" ATA 41 ATA HN HN H 0 1 N N N -11.171 35.406 61.217 0.105 0.708 1.247 HN ATA 42 ATA HA HA H 0 1 N N N -9.148 34.026 62.345 0.293 -2.193 0.857 HA ATA 43 ATA HB1 1HB H 0 1 N N N -9.846 32.453 59.904 1.332 -1.582 -1.309 HB1 ATA 44 ATA HB2 2HB H 0 1 N N N -8.183 32.685 60.236 1.316 0.132 -0.833 HB2 ATA 45 ATA H7 H7 H 0 1 N N N -4.565 30.353 60.057 -2.288 0.841 -6.850 H7 ATA 46 ATA H11 H11 H 0 1 N N N -7.409 27.620 64.899 2.336 0.669 -6.072 H11 ATA 47 ATA H121 1H12 H 0 0 N N N -6.773 26.223 63.041 3.256 -0.853 -3.878 H121 ATA 48 ATA H122 2H12 H 0 0 N N N -5.241 26.984 62.945 3.241 0.862 -3.404 H122 ATA 49 ATA H131 1H13 H 0 0 N N N -4.971 24.645 64.003 5.450 0.213 -4.323 H131 ATA 50 ATA H132 2H13 H 0 0 N N N -4.581 25.942 65.226 4.669 -0.297 -5.839 H132 ATA 51 ATA H133 3H13 H 0 0 N N N -6.112 25.181 65.322 4.654 1.417 -5.364 H133 ATA 52 ATA H8 H8 H 0 1 N N N -2.695 30.934 62.202 -3.865 0.677 -4.381 H8 ATA 53 ATA H91 1H9 H 0 1 N N N -2.069 32.857 60.646 -5.767 1.281 -5.853 H91 ATA 54 ATA H92 2H9 H 0 1 N N N -2.155 31.268 59.709 -4.413 2.417 -6.060 H92 ATA 55 ATA H93 3H9 H 0 1 N N N -3.440 32.350 59.517 -4.707 1.152 -7.277 H93 ATA 56 ATA H101 1H10 H 0 0 N N N -3.577 33.291 62.635 -4.255 -1.242 -6.723 H101 ATA 57 ATA H102 2H10 H 0 0 N N N -5.094 32.836 61.700 -3.640 -1.681 -5.112 H102 ATA 58 ATA H103 3H10 H 0 0 N N N -4.786 32.004 63.149 -5.316 -1.112 -5.299 H103 ATA 59 ATA "HN'" 'HN"' H 0 1 N N N -8.356 36.034 62.387 2.378 0.560 1.841 "HN'" ATA 60 ATA "HA'1" '1HA"' H 0 0 N N N -8.828 38.220 60.690 4.267 -1.160 3.045 "HA'1" ATA 61 ATA "HA'2" '2HA"' H 0 0 N N N -7.504 38.229 61.713 4.868 -0.707 1.432 "HA'2" ATA 62 ATA "HO'" 'HO"' H 0 1 N N N -6.156 36.049 58.821 6.215 1.899 3.649 "HO'" ATA 63 # 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 ATA "N'" "CA'" SING N N 1 ATA "N'" "HN'1" SING N N 2 ATA "N'" "HN'2" SING N N 3 ATA "CA'" "CB'" SING N N 4 ATA "CA'" "CC'" SING N N 5 ATA "CA'" "HA'" SING N N 6 ATA "CB'" "CG'" SING N N 7 ATA "CB'" "HB'1" SING N N 8 ATA "CB'" "HB'2" SING N N 9 ATA "CG'" "C'" SING N N 10 ATA "CG'" "HG'1" SING N N 11 ATA "CG'" "HG'2" SING N N 12 ATA "CC'" "O1'" DOUB N N 13 ATA "CC'" "O2'" SING N N 14 ATA "O2'" "HO'2" SING N N 15 ATA "C'" "O'" DOUB N N 16 ATA "C'" N SING N N 17 ATA N5 C6 DOUB Y N 18 ATA N5 C4 SING Y N 19 ATA C6 N1 SING Y N 20 ATA C6 N11 SING N N 21 ATA N1 C2 DOUB Y N 22 ATA C2 N3 SING Y N 23 ATA C2 SG SING N N 24 ATA N3 C4 DOUB Y N 25 ATA C4 N7 SING N N 26 ATA N CA SING N N 27 ATA N HN SING N N 28 ATA CA C SING N N 29 ATA CA CB SING N N 30 ATA CA HA SING N N 31 ATA C O DOUB N N 32 ATA C ND SING N N 33 ATA CB SG SING N N 34 ATA CB HB1 SING N N 35 ATA CB HB2 SING N N 36 ATA N7 C8 SING N N 37 ATA N7 H7 SING N N 38 ATA N11 C12 SING N N 39 ATA N11 H11 SING N N 40 ATA C12 C13 SING N N 41 ATA C12 H121 SING N N 42 ATA C12 H122 SING N N 43 ATA C13 H131 SING N N 44 ATA C13 H132 SING N N 45 ATA C13 H133 SING N N 46 ATA C8 C9 SING N N 47 ATA C8 C10 SING N N 48 ATA C8 H8 SING N N 49 ATA C9 H91 SING N N 50 ATA C9 H92 SING N N 51 ATA C9 H93 SING N N 52 ATA C10 H101 SING N N 53 ATA C10 H102 SING N N 54 ATA C10 H103 SING N N 55 ATA ND CAD SING N N 56 ATA ND "HN'" SING N N 57 ATA CAD CD SING N N 58 ATA CAD "HA'1" SING N N 59 ATA CAD "HA'2" SING N N 60 ATA CD OD DOUB N N 61 ATA CD "OT'" SING N N 62 ATA "OT'" "HO'" SING N N 63 # 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 ATA SMILES ACDLabs 10.04 "O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC" ATA SMILES_CANONICAL CACTVS 3.341 "CCNc1nc(NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)n1" ATA SMILES CACTVS 3.341 "CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)n1" ATA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNc1nc(nc(n1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C" ATA SMILES "OpenEye OEToolkits" 1.5.0 "CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C" ATA InChI InChI 1.03 "InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1" ATA InChIKey InChI 1.03 WDLCRTLULMGVMR-QWRGUYRKSA-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 ATA "SYSTEMATIC NAME" ACDLabs 10.04 "L-gamma-glutamyl-S-{4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl}-L-cysteinylglycine" ATA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-ethylamino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic 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 ATA "Create component" 1999-07-08 RCSB ATA "Modify descriptor" 2011-06-04 RCSB #