data_GTY # _chem_comp.id GTY _chem_comp.name L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H33 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-OCTYLGLUTATHIONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-09 _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 419.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GTY _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 1U88 _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 GTY N1 N1 N 0 1 N N N 23.831 39.986 -8.219 -5.402 3.439 1.787 N1 GTY 1 GTY CA1 CA1 C 0 1 N N S 24.618 39.297 -9.292 -4.869 3.753 0.454 CA1 GTY 2 GTY C1 C1 C 0 1 N N N 25.116 38.008 -8.646 -5.964 4.342 -0.398 C1 GTY 3 GTY O11 O11 O 0 1 N N N 25.814 37.194 -9.269 -7.122 4.164 -0.102 O11 GTY 4 GTY O12 O12 O 0 1 N N N 24.787 37.824 -7.491 -5.652 5.065 -1.485 O12 GTY 5 GTY CB1 CB1 C 0 1 N N N 25.740 40.259 -9.744 -4.347 2.472 -0.201 CB1 GTY 6 GTY CG1 CG1 C 0 1 N N N 26.713 39.846 -10.861 -3.154 1.942 0.597 CG1 GTY 7 GTY CD1 CD1 C 0 1 N N N 28.180 40.120 -10.529 -2.640 0.681 -0.048 CD1 GTY 8 GTY OE1 OE1 O 0 1 N N N 28.643 39.721 -9.457 -3.175 0.249 -1.047 OE1 GTY 9 GTY N2 N2 N 0 1 N N N 28.893 40.801 -11.473 -1.585 0.033 0.485 N2 GTY 10 GTY CA2 CA2 C 0 1 N N R 30.342 41.214 -11.435 -1.085 -1.193 -0.142 CA2 GTY 11 GTY C2 C2 C 0 1 N N N 30.907 41.480 -12.841 -1.879 -2.373 0.358 C2 GTY 12 GTY O2 O2 O 0 1 N N N 31.666 42.448 -13.010 -2.774 -2.206 1.159 O2 GTY 13 GTY CB2 CB2 C 0 1 N N N 31.255 40.192 -10.729 0.391 -1.383 0.215 CB2 GTY 14 GTY SG2 SG2 S 0 1 N N N 32.420 40.800 -9.443 1.346 0.036 -0.386 SG2 GTY 15 GTY C1S C1S C 0 1 N N N 31.465 40.916 -7.907 3.007 -0.447 0.161 C1S GTY 16 GTY C2S C2S C 0 1 N N N 31.086 42.313 -7.415 4.012 0.632 -0.248 C2S GTY 17 GTY C3S C3S C 0 1 N N N 29.780 42.856 -7.983 5.413 0.224 0.214 C3S GTY 18 GTY C4S C4S C 0 1 N N N 29.515 44.253 -7.423 6.418 1.303 -0.195 C4S GTY 19 GTY C5S C5S C 0 1 N N N 28.217 44.893 -7.914 7.819 0.895 0.266 C5S GTY 20 GTY C6S C6S C 0 1 N N N 26.977 44.315 -7.232 8.824 1.973 -0.142 C6S GTY 21 GTY C7S C7S C 0 1 N N N 25.744 45.011 -7.792 10.225 1.566 0.319 C7S GTY 22 GTY C8S C8S C 0 1 N N N 24.642 44.031 -8.151 11.230 2.644 -0.090 C8S GTY 23 GTY N3 N3 N 0 1 N N N 30.544 40.629 -13.854 -1.594 -3.613 -0.085 N3 GTY 24 GTY CA3 CA3 C 0 1 N N N 31.019 40.771 -15.262 -2.365 -4.760 0.401 CA3 GTY 25 GTY C3 C3 C 0 1 N N N 30.010 41.520 -16.157 -1.851 -6.021 -0.244 C3 GTY 26 GTY O31 O31 O 0 1 N N N 29.025 40.876 -16.655 -2.411 -7.204 0.054 O31 GTY 27 GTY O32 O32 O 0 1 N N N 30.194 42.775 -16.384 -0.934 -5.968 -1.029 O32 GTY 28 GTY HN11 1HN1 H 0 0 N N N 24.350 40.131 -7.353 -5.826 4.285 2.136 HN11 GTY 29 GTY HN12 2HN1 H 0 0 N N N 23.498 40.848 -8.651 -6.149 2.775 1.652 HN12 GTY 30 GTY HA1 HA1 H 0 1 N N N 24.045 39.039 -10.213 -4.055 4.471 0.547 HA1 GTY 31 GTY H12 H12 H 0 1 N N N 25.097 37.021 -7.089 -6.355 5.443 -2.032 H12 GTY 32 GTY HB11 1HB1 H 0 0 N N N 26.337 40.547 -8.847 -4.034 2.688 -1.222 HB11 GTY 33 GTY HB12 2HB1 H 0 0 N N N 25.275 41.232 -10.026 -5.138 1.722 -0.214 HB12 GTY 34 GTY HG11 1HG1 H 0 0 N N N 26.431 40.327 -11.826 -3.467 1.726 1.618 HG11 GTY 35 GTY HG12 2HG1 H 0 0 N N N 26.565 38.776 -11.136 -2.363 2.692 0.610 HG12 GTY 36 GTY HN2 HN2 H 0 1 N N N 28.295 41.019 -12.270 -1.157 0.378 1.284 HN2 GTY 37 GTY HA2 HA2 H 0 1 N N N 30.344 42.158 -10.841 -1.190 -1.117 -1.224 HA2 GTY 38 GTY HB21 1HB2 H 0 0 N N N 31.829 39.626 -11.499 0.763 -2.296 -0.251 HB21 GTY 39 GTY HB22 2HB2 H 0 0 N N N 30.624 39.383 -10.293 0.496 -1.460 1.298 HB22 GTY 40 GTY H1S1 1H1S H 0 0 N N N 32.004 40.373 -7.096 3.281 -1.394 -0.303 H1S1 GTY 41 GTY H1S2 2H1S H 0 0 N N N 30.544 40.295 -7.998 3.014 -0.558 1.245 H1S2 GTY 42 GTY H2S1 1H2S H 0 0 N N N 31.919 43.030 -7.606 3.738 1.579 0.217 H2S1 GTY 43 GTY H2S2 2H2S H 0 0 N N N 31.063 42.338 -6.300 4.005 0.743 -1.332 H2S2 GTY 44 GTY H3S1 1H3S H 0 0 N N N 28.925 42.163 -7.805 5.687 -0.723 -0.251 H3S1 GTY 45 GTY H3S2 2H3S H 0 0 N N N 29.769 42.842 -9.098 5.420 0.113 1.298 H3S2 GTY 46 GTY H4S1 1H4S H 0 0 N N N 30.381 44.925 -7.627 6.144 2.250 0.269 H4S1 GTY 47 GTY H4S2 2H4S H 0 0 N N N 29.544 44.237 -6.308 6.411 1.414 -1.279 H4S2 GTY 48 GTY H5S1 1H5S H 0 0 N N N 28.132 44.823 -9.023 8.093 -0.052 -0.198 H5S1 GTY 49 GTY H5S2 2H5S H 0 0 N N N 28.252 46.002 -7.805 7.826 0.784 1.351 H5S2 GTY 50 GTY H6S1 1H6S H 0 0 N N N 27.034 44.376 -6.120 8.550 2.921 0.322 H6S1 GTY 51 GTY H6S2 2H6S H 0 0 N N N 26.919 43.205 -7.322 8.817 2.085 -1.227 H6S2 GTY 52 GTY H7S1 1H7S H 0 0 N N N 26.007 45.657 -8.662 10.499 0.619 -0.145 H7S1 GTY 53 GTY H7S2 2H7S H 0 0 N N N 25.373 45.796 -7.093 10.232 1.455 1.403 H7S2 GTY 54 GTY H8S1 1H8S H 0 0 N N N 24.379 43.385 -7.281 12.228 2.354 0.239 H8S1 GTY 55 GTY H8S2 2H8S H 0 0 N N N 23.739 44.541 -8.561 11.223 2.756 -1.174 H8S2 GTY 56 GTY H8S3 3H8S H 0 0 N N N 25.014 43.246 -8.850 10.956 3.592 0.375 H8S3 GTY 57 GTY HN3 HN3 H 0 1 N N N 29.915 39.883 -13.557 -0.878 -3.747 -0.725 HN3 GTY 58 GTY HA31 1HA3 H 0 0 N N N 31.281 39.779 -15.698 -2.260 -4.836 1.483 HA31 GTY 59 GTY HA32 2HA3 H 0 0 N N N 32.023 41.255 -15.299 -3.416 -4.625 0.147 HA32 GTY 60 GTY H31 H31 H 0 1 N N N 28.404 41.337 -17.206 -2.081 -8.013 -0.360 H31 GTY 61 # # 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 GTY N1 CA1 SING N N 1 GTY N1 HN11 SING N N 2 GTY N1 HN12 SING N N 3 GTY CA1 C1 SING N N 4 GTY CA1 CB1 SING N N 5 GTY CA1 HA1 SING N N 6 GTY C1 O11 DOUB N N 7 GTY C1 O12 SING N N 8 GTY O12 H12 SING N N 9 GTY CB1 CG1 SING N N 10 GTY CB1 HB11 SING N N 11 GTY CB1 HB12 SING N N 12 GTY CG1 CD1 SING N N 13 GTY CG1 HG11 SING N N 14 GTY CG1 HG12 SING N N 15 GTY CD1 OE1 DOUB N N 16 GTY CD1 N2 SING N N 17 GTY N2 CA2 SING N N 18 GTY N2 HN2 SING N N 19 GTY CA2 C2 SING N N 20 GTY CA2 CB2 SING N N 21 GTY CA2 HA2 SING N N 22 GTY C2 O2 DOUB N N 23 GTY C2 N3 SING N N 24 GTY CB2 SG2 SING N N 25 GTY CB2 HB21 SING N N 26 GTY CB2 HB22 SING N N 27 GTY SG2 C1S SING N N 28 GTY C1S C2S SING N N 29 GTY C1S H1S1 SING N N 30 GTY C1S H1S2 SING N N 31 GTY C2S C3S SING N N 32 GTY C2S H2S1 SING N N 33 GTY C2S H2S2 SING N N 34 GTY C3S C4S SING N N 35 GTY C3S H3S1 SING N N 36 GTY C3S H3S2 SING N N 37 GTY C4S C5S SING N N 38 GTY C4S H4S1 SING N N 39 GTY C4S H4S2 SING N N 40 GTY C5S C6S SING N N 41 GTY C5S H5S1 SING N N 42 GTY C5S H5S2 SING N N 43 GTY C6S C7S SING N N 44 GTY C6S H6S1 SING N N 45 GTY C6S H6S2 SING N N 46 GTY C7S C8S SING N N 47 GTY C7S H7S1 SING N N 48 GTY C7S H7S2 SING N N 49 GTY C8S H8S1 SING N N 50 GTY C8S H8S2 SING N N 51 GTY C8S H8S3 SING N N 52 GTY N3 CA3 SING N N 53 GTY N3 HN3 SING N N 54 GTY CA3 C3 SING N N 55 GTY CA3 HA31 SING N N 56 GTY CA3 HA32 SING N N 57 GTY C3 O31 SING N N 58 GTY C3 O32 DOUB N N 59 GTY O31 H31 SING N N 60 # # 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 GTY SMILES ACDLabs 10.04 "O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCCCCC" GTY SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" GTY SMILES CACTVS 3.341 "CCCCCCCCSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O" GTY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" GTY SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N" GTY InChI InChI 1.03 "InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1" GTY InChIKey InChI 1.03 MJWCZWAVSJZQNL-KBPBESRZSA-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 GTY "SYSTEMATIC NAME" ACDLabs 10.04 L-gamma-glutamyl-S-octyl-L-cysteinylglycine GTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-octylsulfanyl-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 GTY "Create component" 2004-08-09 RCSB GTY "Modify descriptor" 2011-06-04 RCSB GTY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GTY _pdbx_chem_comp_synonyms.name S-OCTYLGLUTATHIONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##