data_1GZ # _chem_comp.id 1GZ _chem_comp.name methylthioacryloyl-CoA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N7 O17 P3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 867.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1GZ _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 4IZC _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 1GZ C4 C4 C 0 1 Y N N 116.982 18.534 1.431 -6.824 4.860 0.452 C4 1GZ 1 1GZ C5 C5 C 0 1 Y N N 116.131 19.506 1.773 -6.029 5.762 -0.275 C5 1GZ 2 1GZ C6 C6 C 0 1 Y N N 115.027 19.227 2.465 -6.173 7.134 -0.012 C6 1GZ 3 1GZ C8 C8 C 0 1 Y N N 117.830 20.478 0.595 -5.528 3.765 -0.956 C8 1GZ 4 1GZ N1 N1 N 0 1 Y N N 114.701 17.981 2.831 -7.052 7.514 0.910 N1 1GZ 5 1GZ N3 N3 N 0 1 Y N N 116.718 17.263 1.764 -7.676 5.333 1.355 N3 1GZ 6 1GZ CAA CAA C 0 1 N N N 107.178 21.719 9.674 17.611 4.207 -2.365 CAA 1GZ 7 1GZ SBK SBK S 0 1 N N N 106.426 21.673 8.038 16.976 4.051 -0.678 SBK 1GZ 8 1GZ CAQ CAQ C 0 1 N N N 107.795 22.346 7.089 15.539 3.078 -0.981 CAQ 1GZ 9 1GZ CAR CAR C 0 1 N N N 107.734 22.102 5.784 14.739 2.717 0.046 CAR 1GZ 10 1GZ CBM CBM C 0 1 N N N 109.064 22.284 5.052 13.586 1.936 -0.197 CBM 1GZ 11 1GZ OAE OAE O 0 1 N N N 110.021 22.842 5.588 13.314 1.589 -1.333 OAE 1GZ 12 1GZ SBL SBL S 0 1 N N N 109.107 21.566 3.459 12.543 1.464 1.143 SBL 1GZ 13 1GZ CAV CAV C 0 1 N N N 110.784 22.084 2.943 11.288 0.519 0.245 CAV 1GZ 14 1GZ CAT CAT C 0 1 N N N 110.932 23.603 2.836 10.243 -0.007 1.232 CAT 1GZ 15 1GZ NBC NBC N 0 1 N N N 112.288 23.893 2.352 9.227 -0.772 0.506 NBC 1GZ 16 1GZ CBN CBN C 0 1 N N N 112.574 23.948 1.044 8.200 -1.334 1.174 CBN 1GZ 17 1GZ OAF OAF O 0 1 N N N 111.750 23.759 0.151 8.118 -1.206 2.378 OAF 1GZ 18 1GZ CAW CAW C 0 1 N N N 114.041 24.245 0.725 7.155 -2.122 0.427 CAW 1GZ 19 1GZ CAU CAU C 0 1 N N N 114.451 23.353 -0.447 6.110 -2.647 1.414 CAU 1GZ 20 1GZ NBD NBD N 0 1 N N N 115.894 23.457 -0.712 5.094 -3.412 0.688 NBD 1GZ 21 1GZ CBO CBO C 0 1 N N N 116.501 24.569 -1.141 4.068 -3.974 1.357 CBO 1GZ 22 1GZ OAG OAG O 0 1 N N N 115.927 25.639 -1.363 4.034 -3.926 2.568 OAG 1GZ 23 1GZ CBT CBT C 0 1 N N R 118.002 24.402 -1.379 2.961 -4.662 0.599 CBT 1GZ 24 1GZ OAL OAL O 0 1 N N N 118.396 23.075 -1.016 3.351 -4.830 -0.765 OAL 1GZ 25 1GZ CBY CBY C 0 1 N N N 118.835 25.429 -0.609 1.691 -3.812 0.666 CBY 1GZ 26 1GZ CAB CAB C 0 1 N N N 118.514 26.843 -1.099 1.191 -3.756 2.111 CAB 1GZ 27 1GZ CAC CAC C 0 1 N N N 118.556 25.321 0.892 2.000 -2.395 0.178 CAC 1GZ 28 1GZ CAZ CAZ C 0 1 N N N 120.315 25.136 -0.862 0.613 -4.434 -0.223 CAZ 1GZ 29 1GZ OBG OBG O 0 1 N N N 120.529 25.021 -2.271 -0.573 -3.640 -0.161 OBG 1GZ 30 1GZ PCB PCB P 0 1 N N N 121.854 24.278 -2.801 -1.913 -4.000 -0.976 PCB 1GZ 31 1GZ OAP OAP O 0 1 N N N 121.792 24.420 -4.402 -1.595 -4.135 -2.415 OAP 1GZ 32 1GZ OAJ OAJ O 0 1 N N N 123.088 24.820 -2.190 -2.518 -5.388 -0.428 OAJ 1GZ 33 1GZ OBJ OBJ O 0 1 N N N 121.706 22.720 -2.426 -2.996 -2.826 -0.774 OBJ 1GZ 34 1GZ PCA PCA P 0 1 N N N 120.668 21.695 -3.108 -4.362 -2.423 -1.525 PCA 1GZ 35 1GZ OAO OAO O 0 1 N N N 121.454 21.004 -4.333 -5.176 -3.637 -1.754 OAO 1GZ 36 1GZ OAI OAI O 0 1 N N N 119.378 22.304 -3.506 -4.015 -1.735 -2.939 OAI 1GZ 37 1GZ "O5'" "O5'" O 0 1 N N N 120.487 20.550 -1.990 -5.190 -1.386 -0.613 "O5'" 1GZ 38 1GZ "C5'" "C5'" C 0 1 N N N 121.647 19.833 -1.558 -6.497 -0.919 -0.956 "C5'" 1GZ 39 1GZ "C4'" "C4'" C 0 1 N N R 121.233 18.571 -0.797 -6.991 0.049 0.121 "C4'" 1GZ 40 1GZ "O4'" "O4'" O 0 1 N N N 120.379 18.969 0.292 -6.186 1.240 0.115 "O4'" 1GZ 41 1GZ "C3'" "C3'" C 0 1 N N S 120.395 17.677 -1.698 -8.440 0.475 -0.183 "C3'" 1GZ 42 1GZ "O3'" "O3'" O 0 1 N N N 120.607 16.306 -1.336 -9.307 0.100 0.889 "O3'" 1GZ 43 1GZ PBZ PBZ P 0 1 N N N 121.483 15.340 -2.283 -10.609 -0.824 0.681 PBZ 1GZ 44 1GZ OAM OAM O 0 1 N N N 120.746 15.302 -3.711 -10.217 -2.088 0.020 OAM 1GZ 45 1GZ OAN OAN O 0 1 N N N 121.333 13.865 -1.660 -11.270 -1.150 2.113 OAN 1GZ 46 1GZ OAH OAH O 0 1 N N N 122.895 15.771 -2.375 -11.678 -0.047 -0.238 OAH 1GZ 47 1GZ "C2'" "C2'" C 0 1 N N R 118.986 18.117 -1.344 -8.365 2.017 -0.305 "C2'" 1GZ 48 1GZ "O2'" "O2'" O 0 1 N N N 118.072 17.044 -1.611 -9.489 2.634 0.326 "O2'" 1GZ 49 1GZ "C1'" "C1'" C 0 1 N N R 119.139 18.257 0.159 -7.056 2.339 0.459 "C1'" 1GZ 50 1GZ N9 N9 N 0 1 Y N N 118.014 19.022 0.746 -6.489 3.609 -0.002 N9 1GZ 51 1GZ N7 N7 N 0 1 Y N N 116.532 20.671 1.270 -5.260 5.028 -1.116 N7 1GZ 52 1GZ C2 C2 C 0 1 Y N N 115.563 16.937 2.482 -7.777 6.628 1.568 C2 1GZ 53 1GZ N6 N6 N 0 1 N N N 114.239 20.254 2.776 -5.416 8.070 -0.696 N6 1GZ 54 1GZ H1 H1 H 0 1 N N N 118.471 21.205 0.119 -5.058 2.958 -1.500 H1 1GZ 55 1GZ H2 H2 H 0 1 N N N 106.465 21.331 10.417 16.867 4.700 -2.990 H2 1GZ 56 1GZ H3 H3 H 0 1 N N N 108.086 21.098 9.678 18.527 4.799 -2.355 H3 1GZ 57 1GZ H4 H4 H 0 1 N N N 107.443 22.756 9.927 17.824 3.216 -2.766 H4 1GZ 58 1GZ H5 H5 H 0 1 N N N 108.602 22.903 7.542 15.297 2.770 -1.987 H5 1GZ 59 1GZ H7 H7 H 0 1 N N N 106.825 21.802 5.284 14.980 3.024 1.053 H7 1GZ 60 1GZ H9 H9 H 0 1 N N N 111.001 21.640 1.960 10.803 1.163 -0.488 H9 1GZ 61 1GZ H10 H10 H 0 1 N N N 111.509 21.712 3.682 11.760 -0.321 -0.264 H10 1GZ 62 1GZ H11 H11 H 0 1 N N N 110.782 24.063 3.824 10.728 -0.651 1.965 H11 1GZ 63 1GZ H12 H12 H 0 1 N N N 110.190 24.002 2.129 9.770 0.833 1.742 H12 1GZ 64 1GZ H13 H13 H 0 1 N N N 113.018 24.054 3.017 9.293 -0.875 -0.457 H13 1GZ 65 1GZ H14 H14 H 0 1 N N N 114.667 24.023 1.602 6.670 -1.477 -0.306 H14 1GZ 66 1GZ H15 H15 H 0 1 N N N 114.158 25.303 0.449 7.628 -2.961 -0.082 H15 1GZ 67 1GZ H16 H16 H 0 1 N N N 113.897 23.663 -1.345 6.595 -3.291 2.148 H16 1GZ 68 1GZ H17 H17 H 0 1 N N N 114.204 22.308 -0.207 5.637 -1.808 1.924 H17 1GZ 69 1GZ H18 H18 H 0 1 N N N 116.457 22.644 -0.562 5.160 -3.515 -0.275 H18 1GZ 70 1GZ H19 H19 H 0 1 N N N 118.191 24.552 -2.452 2.769 -5.639 1.045 H19 1GZ 71 1GZ H20 H20 H 0 1 N N N 119.329 22.970 -1.163 3.539 -4.001 -1.225 H20 1GZ 72 1GZ H21 H21 H 0 1 N N N 119.118 27.572 -0.539 1.926 -3.243 2.731 H21 1GZ 73 1GZ H22 H22 H 0 1 N N N 118.747 26.921 -2.171 0.245 -3.216 2.147 H22 1GZ 74 1GZ H23 H23 H 0 1 N N N 117.446 27.053 -0.939 1.045 -4.769 2.485 H23 1GZ 75 1GZ H24 H24 H 0 1 N N N 119.161 26.064 1.432 2.357 -2.435 -0.851 H24 1GZ 76 1GZ H25 H25 H 0 1 N N N 117.489 25.510 1.081 1.096 -1.789 0.226 H25 1GZ 77 1GZ H26 H26 H 0 1 N N N 118.817 24.311 1.242 2.768 -1.952 0.812 H26 1GZ 78 1GZ H27 H27 H 0 1 N N N 120.595 24.194 -0.368 0.970 -4.474 -1.253 H27 1GZ 79 1GZ H28 H28 H 0 1 N N N 120.928 25.957 -0.461 0.393 -5.443 0.124 H28 1GZ 80 1GZ H29 H29 H 0 1 N N N 123.651 25.171 -2.870 -2.750 -5.372 0.511 H29 1GZ 81 1GZ H30 H30 H 0 1 N N N 119.240 22.175 -4.437 -3.482 -0.931 -2.865 H30 1GZ 82 1GZ H31 H31 H 0 1 N N N 122.246 19.548 -2.435 -6.459 -0.406 -1.916 H31 1GZ 83 1GZ H32 H32 H 0 1 N N N 122.247 20.476 -0.897 -7.179 -1.766 -1.023 H32 1GZ 84 1GZ H33 H33 H 0 1 N N N 122.122 18.031 -0.439 -6.940 -0.428 1.100 H33 1GZ 85 1GZ H34 H34 H 0 1 N N N 120.614 17.869 -2.759 -8.781 0.035 -1.120 H34 1GZ 86 1GZ H35 H35 H 0 1 N N N 120.851 13.313 -2.265 -12.061 -1.704 2.064 H35 1GZ 87 1GZ H36 H36 H 0 1 N N N 123.113 15.951 -3.282 -11.981 0.793 0.134 H36 1GZ 88 1GZ H37 H37 H 0 1 N N N 118.709 19.066 -1.827 -8.292 2.321 -1.349 H37 1GZ 89 1GZ H38 H38 H 0 1 N N N 117.189 17.317 -1.390 -9.487 3.599 0.277 H38 1GZ 90 1GZ H39 H39 H 0 1 N N N 119.205 17.261 0.621 -7.235 2.365 1.534 H39 1GZ 91 1GZ H40 H40 H 0 1 N N N 115.345 15.916 2.757 -8.479 6.980 2.310 H40 1GZ 92 1GZ H41 H41 H 0 1 N N N 113.444 19.923 3.284 -4.778 7.780 -1.367 H41 1GZ 93 1GZ H42 H42 H 0 1 N N N 114.747 20.905 3.340 -5.525 9.014 -0.506 H42 1GZ 94 # 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 1GZ OAP PCB DOUB N N 1 1GZ OAO PCA DOUB N N 2 1GZ OAM PBZ DOUB N N 3 1GZ OAI PCA SING N N 4 1GZ PCA OBJ SING N N 5 1GZ PCA "O5'" SING N N 6 1GZ PCB OBJ SING N N 7 1GZ PCB OBG SING N N 8 1GZ PCB OAJ SING N N 9 1GZ OAH PBZ SING N N 10 1GZ PBZ OAN SING N N 11 1GZ PBZ "O3'" SING N N 12 1GZ OBG CAZ SING N N 13 1GZ "O5'" "C5'" SING N N 14 1GZ "C3'" "C2'" SING N N 15 1GZ "C3'" "O3'" SING N N 16 1GZ "C3'" "C4'" SING N N 17 1GZ "O2'" "C2'" SING N N 18 1GZ "C5'" "C4'" SING N N 19 1GZ CBT CBO SING N N 20 1GZ CBT OAL SING N N 21 1GZ CBT CBY SING N N 22 1GZ OAG CBO DOUB N N 23 1GZ "C2'" "C1'" SING N N 24 1GZ CBO NBD SING N N 25 1GZ CAB CBY SING N N 26 1GZ CAZ CBY SING N N 27 1GZ "C4'" "O4'" SING N N 28 1GZ NBD CAU SING N N 29 1GZ CBY CAC SING N N 30 1GZ CAU CAW SING N N 31 1GZ OAF CBN DOUB N N 32 1GZ "C1'" "O4'" SING N N 33 1GZ "C1'" N9 SING N N 34 1GZ C8 N9 SING Y N 35 1GZ C8 N7 DOUB Y N 36 1GZ CAW CBN SING N N 37 1GZ N9 C4 SING Y N 38 1GZ CBN NBC SING N N 39 1GZ N7 C5 SING Y N 40 1GZ C4 N3 DOUB Y N 41 1GZ C4 C5 SING Y N 42 1GZ N3 C2 SING Y N 43 1GZ C5 C6 DOUB Y N 44 1GZ NBC CAT SING N N 45 1GZ C6 N6 SING N N 46 1GZ C6 N1 SING Y N 47 1GZ C2 N1 DOUB Y N 48 1GZ CAT CAV SING N N 49 1GZ CAV SBL SING N N 50 1GZ SBL CBM SING N N 51 1GZ CBM OAE DOUB N N 52 1GZ CBM CAR SING N N 53 1GZ CAR CAQ DOUB N E 54 1GZ CAQ SBK SING N N 55 1GZ SBK CAA SING N N 56 1GZ C8 H1 SING N N 57 1GZ CAA H2 SING N N 58 1GZ CAA H3 SING N N 59 1GZ CAA H4 SING N N 60 1GZ CAQ H5 SING N N 61 1GZ CAR H7 SING N N 62 1GZ CAV H9 SING N N 63 1GZ CAV H10 SING N N 64 1GZ CAT H11 SING N N 65 1GZ CAT H12 SING N N 66 1GZ NBC H13 SING N N 67 1GZ CAW H14 SING N N 68 1GZ CAW H15 SING N N 69 1GZ CAU H16 SING N N 70 1GZ CAU H17 SING N N 71 1GZ NBD H18 SING N N 72 1GZ CBT H19 SING N N 73 1GZ OAL H20 SING N N 74 1GZ CAB H21 SING N N 75 1GZ CAB H22 SING N N 76 1GZ CAB H23 SING N N 77 1GZ CAC H24 SING N N 78 1GZ CAC H25 SING N N 79 1GZ CAC H26 SING N N 80 1GZ CAZ H27 SING N N 81 1GZ CAZ H28 SING N N 82 1GZ OAJ H29 SING N N 83 1GZ OAI H30 SING N N 84 1GZ "C5'" H31 SING N N 85 1GZ "C5'" H32 SING N N 86 1GZ "C4'" H33 SING N N 87 1GZ "C3'" H34 SING N N 88 1GZ OAN H35 SING N N 89 1GZ OAH H36 SING N N 90 1GZ "C2'" H37 SING N N 91 1GZ "O2'" H38 SING N N 92 1GZ "C1'" H39 SING N N 93 1GZ C2 H40 SING N N 94 1GZ N6 H41 SING N N 95 1GZ N6 H42 SING N N 96 # 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 1GZ SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\SC" 1GZ InChI InChI 1.03 ;InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1 ; 1GZ InChIKey InChI 1.03 ZGBNNHAIMKRDOC-CABWFRLRSA-N 1GZ SMILES_CANONICAL CACTVS 3.385 "CS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 1GZ SMILES CACTVS 3.385 "CSC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 1GZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/SC)O" 1GZ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CSC)O" # 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 1GZ "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(methylsulfanyl)prop-2-enethioate (non-preferred name) ; 1GZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-methylsulfanylprop-2-enethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1GZ "Create component" 2013-02-01 RCSB 1GZ "Initial release" 2013-06-05 RCSB 1GZ "Modify descriptor" 2014-09-05 RCSB #