data_1HE # _chem_comp.id 1HE _chem_comp.name "3-methylmercaptopropionate-CoA (MMPA-CoA)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H42 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 2013-02-05 _chem_comp.pdbx_modified_date 2013-05-31 _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 869.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HE _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 4IZD _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 1HE C4 C4 C 0 1 Y N N 104.975 13.010 55.349 -7.039 4.947 -0.300 C4 1HE 1 1HE C5 C5 C 0 1 Y N N 104.006 13.700 54.740 -6.958 5.604 -1.539 C5 1HE 2 1HE C6 C6 C 0 1 Y N N 104.309 14.680 53.897 -7.023 7.008 -1.551 C6 1HE 3 1HE C8 C8 C 0 1 Y N N 102.987 12.145 56.068 -6.822 3.475 -1.927 C8 1HE 4 1HE N1 N1 N 0 1 Y N N 105.571 15.064 53.658 -7.159 7.646 -0.393 N1 1HE 5 1HE N3 N3 N 0 1 Y N N 106.260 13.345 55.167 -7.169 5.671 0.808 N3 1HE 6 1HE NBC NBC N 0 1 N N N 99.456 17.300 52.580 9.258 -0.837 0.272 NBC 1HE 7 1HE CBN CBN C 0 1 N N N 99.295 17.170 53.905 8.275 -1.646 0.715 CBN 1HE 8 1HE OAF OAF O 0 1 N N N 99.256 18.119 54.688 8.270 -2.019 1.869 OAF 1HE 9 1HE CAW CAW C 0 1 N N N 99.165 15.729 54.404 7.182 -2.088 -0.224 CAW 1HE 10 1HE CAU CAU C 0 1 N N N 99.932 15.589 55.721 6.202 -2.993 0.524 CAU 1HE 11 1HE NBD NBD N 0 1 N N N 99.898 14.205 56.218 5.139 -3.423 -0.389 NBD 1HE 12 1HE CBO CBO C 0 1 N N N 98.874 13.716 56.931 4.156 -4.232 0.054 CBO 1HE 13 1HE OAG OAG O 0 1 N N N 97.882 14.371 57.247 4.201 -4.679 1.181 OAG 1HE 14 1HE CBT CBT C 0 1 N N R 99.030 12.262 57.387 3.003 -4.580 -0.850 CBT 1HE 15 1HE OAL OAL O 0 1 N N N 100.403 11.867 57.328 3.304 -4.171 -2.186 OAL 1HE 16 1HE CBY CBY C 0 1 N N N 98.167 11.313 56.551 1.742 -3.861 -0.368 CBY 1HE 17 1HE CAB CAB C 0 1 N N N 98.488 11.483 55.064 1.334 -4.407 1.001 CAB 1HE 18 1HE CAC CAC C 0 1 N N N 96.689 11.624 56.796 2.022 -2.361 -0.257 CAC 1HE 19 1HE CAZ CAZ C 0 1 N N N 98.464 9.871 56.971 0.607 -4.094 -1.368 CAZ 1HE 20 1HE OBG OBG O 0 1 N N N 98.252 9.733 58.378 -0.571 -3.422 -0.919 OBG 1HE 21 1HE PCB PCB P 0 1 N N N 99.037 8.604 59.216 -1.962 -3.453 -1.729 PCB 1HE 22 1HE OAP OAP O 0 1 N N N 98.735 8.915 60.766 -1.776 -2.704 -3.142 OAP 1HE 23 1HE OAJ OAJ O 0 1 N N N 98.667 7.230 58.809 -2.365 -4.857 -1.964 OAJ 1HE 24 1HE OBJ OBJ O 0 1 N N N 100.609 8.880 59.004 -3.099 -2.704 -0.870 OBJ 1HE 25 1HE PCA PCA P 0 1 N N N 101.437 9.943 59.885 -4.709 -2.728 -0.886 PCA 1HE 26 1HE OAO OAO O 0 1 N N N 101.736 9.241 61.303 -5.234 -4.032 -0.101 OAO 1HE 27 1HE OAI OAI O 0 1 N N N 100.753 11.249 60.021 -5.189 -2.769 -2.285 OAI 1HE 28 1HE "O5'" "O5'" O 0 1 N N N 102.858 10.041 59.136 -5.273 -1.404 -0.163 "O5'" 1HE 29 1HE "C5'" "C5'" C 0 1 N N N 103.643 8.859 58.964 -6.663 -1.080 -0.107 "C5'" 1HE 30 1HE "C4'" "C4'" C 0 1 N N R 104.960 9.223 58.275 -6.850 0.237 0.648 "C4'" 1HE 31 1HE "O4'" "O4'" O 0 1 N N N 104.636 9.829 57.009 -6.340 1.340 -0.133 "O4'" 1HE 32 1HE "C3'" "C3'" C 0 1 N N S 105.660 10.299 59.091 -8.353 0.545 0.830 "C3'" 1HE 33 1HE "O3'" "O3'" O 0 1 N N N 107.082 10.202 58.920 -8.790 0.152 2.133 "O3'" 1HE 34 1HE PBZ PBZ P 0 1 N N N 107.959 9.579 60.121 -9.949 -0.938 2.377 PBZ 1HE 35 1HE OAM OAM O 0 1 N N N 107.496 8.043 60.286 -10.270 -1.036 3.951 OAM 1HE 36 1HE OAN OAN O 0 1 N N N 109.478 9.544 59.581 -11.171 -0.531 1.648 OAN 1HE 37 1HE OAH OAH O 0 1 N N N 107.811 10.354 61.375 -9.457 -2.374 1.840 OAH 1HE 38 1HE "C2'" "C2'" C 0 1 N N R 105.121 11.566 58.451 -8.445 2.078 0.664 "C2'" 1HE 39 1HE "O2'" "O2'" O 0 1 N N N 106.018 12.661 58.687 -8.941 2.682 1.860 "O2'" 1HE 40 1HE "C1'" "C1'" C 0 1 N N R 105.222 11.141 56.998 -6.987 2.516 0.401 "C1'" 1HE 41 1HE N9 N9 N 0 1 Y N N 104.459 12.061 56.124 -6.951 3.606 -0.576 N9 1HE 42 1HE N7 N7 N 0 1 Y N N 102.807 13.254 55.112 -6.826 4.648 -2.490 N7 1HE 43 1HE C2 C2 C 0 1 Y N N 106.610 14.389 54.305 -7.231 6.984 0.748 C2 1HE 44 1HE N6 N6 N 0 1 N N N 103.282 15.287 53.308 -6.948 7.710 -2.741 N6 1HE 45 1HE CAA CAA C 0 1 N N N 103.255 21.532 44.843 17.526 5.183 -0.999 CAA 1HE 46 1HE SBK SBK S 0 1 N N N 102.456 22.422 46.160 16.924 4.305 0.469 SBK 1HE 47 1HE CAQ CAQ C 0 1 N N N 101.833 21.030 47.173 15.425 3.480 -0.134 CAQ 1HE 48 1HE CAR CAR C 0 1 N N N 101.202 21.499 48.486 14.788 2.683 1.005 CAR 1HE 49 1HE CBM CBM C 0 1 N N N 100.988 20.307 49.424 13.542 1.998 0.504 CBM 1HE 50 1HE OAE OAE O 0 1 N N N 100.650 19.205 48.993 13.199 2.134 -0.652 OAE 1HE 51 1HE SBL SBL S 0 1 N N N 101.408 20.614 51.101 12.613 1.028 1.565 SBL 1HE 52 1HE CAV CAV C 0 1 N N N 101.088 18.968 51.839 11.301 0.497 0.437 CAV 1HE 53 1HE CAT CAT C 0 1 N N N 99.602 18.613 51.934 10.320 -0.408 1.185 CAT 1HE 54 1HE H1 H1 H 0 1 N N N 102.244 11.556 56.585 -6.730 2.536 -2.452 H1 1HE 55 1HE H2 H2 H 0 1 N N N 99.477 16.477 52.013 9.262 -0.540 -0.651 H2 1HE 56 1HE H3 H3 H 0 1 N N N 98.104 15.489 54.567 6.653 -1.214 -0.603 H3 1HE 57 1HE H4 H4 H 0 1 N N N 99.586 15.040 53.657 7.620 -2.638 -1.058 H4 1HE 58 1HE H5 H5 H 0 1 N N N 100.979 15.885 55.559 6.731 -3.868 0.903 H5 1HE 59 1HE H6 H6 H 0 1 N N N 99.476 16.250 56.473 5.764 -2.444 1.358 H6 1HE 60 1HE H7 H7 H 0 1 N N N 100.671 13.604 56.015 5.143 -3.125 -1.312 H7 1HE 61 1HE H8 H8 H 0 1 N N N 98.683 12.199 58.429 2.837 -5.657 -0.829 H8 1HE 62 1HE H9 H9 H 0 1 N N N 100.698 11.614 58.195 3.464 -3.222 -2.280 H9 1HE 63 1HE H10 H10 H 0 1 N N N 99.551 11.259 54.890 0.394 -3.951 1.310 H10 1HE 64 1HE H11 H11 H 0 1 N N N 97.867 10.793 54.474 1.210 -5.488 0.939 H11 1HE 65 1HE H12 H12 H 0 1 N N N 98.277 12.519 54.760 2.109 -4.172 1.731 H12 1HE 66 1HE H13 H13 H 0 1 N N N 96.460 11.501 57.865 1.123 -1.848 0.087 H13 1HE 67 1HE H14 H14 H 0 1 N N N 96.477 12.660 56.492 2.830 -2.194 0.456 H14 1HE 68 1HE H15 H15 H 0 1 N N N 96.067 10.935 56.207 2.312 -1.971 -1.232 H15 1HE 69 1HE H16 H16 H 0 1 N N N 97.795 9.186 56.430 0.897 -3.705 -2.344 H16 1HE 70 1HE H17 H17 H 0 1 N N N 99.510 9.627 56.732 0.408 -5.163 -1.448 H17 1HE 71 1HE H18 H18 H 0 1 N N N 98.359 8.145 61.176 -1.512 -1.777 -3.064 H18 1HE 72 1HE H19 H19 H 0 1 N N N 101.416 9.795 62.005 -4.957 -4.073 0.825 H19 1HE 73 1HE H20 H20 H 0 1 N N N 103.091 8.138 58.344 -7.053 -0.977 -1.120 H20 1HE 74 1HE H21 H21 H 0 1 N N N 103.854 8.411 59.947 -7.201 -1.875 0.410 H21 1HE 75 1HE H22 H22 H 0 1 N N N 105.600 8.336 58.160 -6.351 0.193 1.616 H22 1HE 76 1HE H23 H23 H 0 1 N N N 105.366 10.240 60.149 -8.941 0.041 0.063 H23 1HE 77 1HE H24 H24 H 0 1 N N N 108.209 7.468 60.033 -10.961 -1.676 4.173 H24 1HE 78 1HE H25 H25 H 0 1 N N N 108.657 10.697 61.638 -8.658 -2.704 2.274 H25 1HE 79 1HE H26 H26 H 0 1 N N N 104.084 11.775 58.752 -9.081 2.333 -0.184 H26 1HE 80 1HE H27 H27 H 0 1 N N N 105.958 12.930 59.596 -9.020 3.645 1.811 H27 1HE 81 1HE H28 H28 H 0 1 N N N 106.277 11.102 56.690 -6.510 2.823 1.332 H28 1HE 82 1HE H29 H29 H 0 1 N N N 107.642 14.663 54.145 -7.340 7.542 1.666 H29 1HE 83 1HE H30 H30 H 0 1 N N N 103.621 16.015 52.712 -6.849 7.234 -3.580 H30 1HE 84 1HE H31 H31 H 0 1 N N N 102.769 14.622 52.764 -6.994 8.679 -2.737 H31 1HE 85 1HE H32 H32 H 0 1 N N N 103.693 22.246 44.130 17.734 4.465 -1.793 H32 1HE 86 1HE H33 H33 H 0 1 N N N 104.050 20.896 45.260 16.767 5.889 -1.337 H33 1HE 87 1HE H34 H34 H 0 1 N N N 102.516 20.903 44.325 18.439 5.724 -0.750 H34 1HE 88 1HE H35 H35 H 0 1 N N N 101.075 20.483 46.593 14.719 4.228 -0.494 H35 1HE 89 1HE H36 H36 H 0 1 N N N 102.673 20.359 47.405 15.685 2.805 -0.949 H36 1HE 90 1HE H37 H37 H 0 1 N N N 101.869 22.227 48.970 15.494 1.935 1.365 H37 1HE 91 1HE H38 H38 H 0 1 N N N 100.233 21.974 48.274 14.527 3.359 1.820 H38 1HE 92 1HE H39 H39 H 0 1 N N N 101.588 18.208 51.221 10.771 1.372 0.058 H39 1HE 93 1HE H40 H40 H 0 1 N N N 101.514 18.954 52.853 11.738 -0.052 -0.397 H40 1HE 94 1HE H41 H41 H 0 1 N N N 99.079 19.376 52.530 9.882 0.141 2.019 H41 1HE 95 1HE H42 H42 H 0 1 N N N 99.168 18.576 50.924 10.849 -1.283 1.564 H42 1HE 96 # 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 1HE CAA SBK SING N N 1 1HE SBK CAQ SING N N 2 1HE CAQ CAR SING N N 3 1HE CAR CBM SING N N 4 1HE OAE CBM DOUB N N 5 1HE CBM SBL SING N N 6 1HE SBL CAV SING N N 7 1HE CAV CAT SING N N 8 1HE CAT NBC SING N N 9 1HE NBC CBN SING N N 10 1HE N6 C6 SING N N 11 1HE N1 C6 DOUB Y N 12 1HE N1 C2 SING Y N 13 1HE C6 C5 SING Y N 14 1HE CBN CAW SING N N 15 1HE CBN OAF DOUB N N 16 1HE C2 N3 DOUB Y N 17 1HE CAW CAU SING N N 18 1HE C5 N7 SING Y N 19 1HE C5 C4 DOUB Y N 20 1HE CAB CBY SING N N 21 1HE N7 C8 DOUB Y N 22 1HE N3 C4 SING Y N 23 1HE C4 N9 SING Y N 24 1HE CAU NBD SING N N 25 1HE C8 N9 SING Y N 26 1HE N9 "C1'" SING N N 27 1HE NBD CBO SING N N 28 1HE CBY CAC SING N N 29 1HE CBY CAZ SING N N 30 1HE CBY CBT SING N N 31 1HE CBO OAG DOUB N N 32 1HE CBO CBT SING N N 33 1HE CAZ OBG SING N N 34 1HE "C1'" "O4'" SING N N 35 1HE "C1'" "C2'" SING N N 36 1HE "O4'" "C4'" SING N N 37 1HE OAL CBT SING N N 38 1HE "C4'" "C5'" SING N N 39 1HE "C4'" "C3'" SING N N 40 1HE OBG PCB SING N N 41 1HE "C2'" "O2'" SING N N 42 1HE "C2'" "C3'" SING N N 43 1HE OAJ PCB DOUB N N 44 1HE "O3'" "C3'" SING N N 45 1HE "O3'" PBZ SING N N 46 1HE "C5'" "O5'" SING N N 47 1HE OBJ PCB SING N N 48 1HE OBJ PCA SING N N 49 1HE "O5'" PCA SING N N 50 1HE PCB OAP SING N N 51 1HE OAN PBZ DOUB N N 52 1HE PCA OAI DOUB N N 53 1HE PCA OAO SING N N 54 1HE PBZ OAM SING N N 55 1HE PBZ OAH SING N N 56 1HE C8 H1 SING N N 57 1HE NBC H2 SING N N 58 1HE CAW H3 SING N N 59 1HE CAW H4 SING N N 60 1HE CAU H5 SING N N 61 1HE CAU H6 SING N N 62 1HE NBD H7 SING N N 63 1HE CBT H8 SING N N 64 1HE OAL H9 SING N N 65 1HE CAB H10 SING N N 66 1HE CAB H11 SING N N 67 1HE CAB H12 SING N N 68 1HE CAC H13 SING N N 69 1HE CAC H14 SING N N 70 1HE CAC H15 SING N N 71 1HE CAZ H16 SING N N 72 1HE CAZ H17 SING N N 73 1HE OAP H18 SING N N 74 1HE OAO H19 SING N N 75 1HE "C5'" H20 SING N N 76 1HE "C5'" H21 SING N N 77 1HE "C4'" H22 SING N N 78 1HE "C3'" H23 SING N N 79 1HE OAM H24 SING N N 80 1HE OAH H25 SING N N 81 1HE "C2'" H26 SING N N 82 1HE "O2'" H27 SING N N 83 1HE "C1'" H28 SING N N 84 1HE C2 H29 SING N N 85 1HE N6 H30 SING N N 86 1HE N6 H31 SING N N 87 1HE CAA H32 SING N N 88 1HE CAA H33 SING N N 89 1HE CAA H34 SING N N 90 1HE CAQ H35 SING N N 91 1HE CAQ H36 SING N N 92 1HE CAR H37 SING N N 93 1HE CAR H38 SING N N 94 1HE CAV H39 SING N N 95 1HE CAV H40 SING N N 96 1HE CAT H41 SING N N 97 1HE CAT H42 SING N N 98 # 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 1HE 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)CCSC" 1HE InChI InChI 1.03 ;InChI=1S/C25H42N7O17P3S2/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/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1 ; 1HE InChIKey InChI 1.03 SIEFLYWJLBNLAM-CITAKDKDSA-N 1HE SMILES_CANONICAL CACTVS 3.370 "CSCCC(=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" 1HE SMILES CACTVS 3.370 "CSCCC(=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" 1HE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "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)CCSC)O" 1HE SMILES "OpenEye OEToolkits" 1.7.6 "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)CCSC)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 1HE "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3S,5S,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} 3-(methylsulfanyl)propanethioate (non-preferred name) ; 1HE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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] 3-methylsulfanylpropanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1HE "Create component" 2013-02-05 RCSB 1HE "Modify formula" 2013-02-06 RCSB 1HE "Initial release" 2013-06-05 RCSB #