data_1VU # _chem_comp.id 1VU _chem_comp.name "propionyl Coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H40 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2013-11-29 _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 823.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VU _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 4L80 _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 1VU O14 O14 O 0 1 N N N -29.109 50.797 30.145 8.200 2.270 -0.969 O14 1VU 1 1VU P2 P2 P 0 1 N N N -30.226 50.384 30.945 8.780 1.243 -0.074 P2 1VU 2 1VU O15 O15 O 0 1 N N N -31.538 51.138 30.555 9.775 0.298 -0.915 O15 1VU 3 1VU O16 O16 O 0 1 N N N -29.919 50.566 32.504 9.598 1.964 1.111 O16 1VU 4 1VU O13 O13 O 0 1 N N N -30.284 48.802 30.712 7.597 0.351 0.557 O13 1VU 5 1VU C23 C23 C 0 1 N N S -30.739 48.049 29.617 6.628 -0.331 -0.241 C23 1VU 6 1VU C22 C22 C 0 1 N N R -30.135 46.657 29.732 6.662 -1.849 0.046 C22 1VU 7 1VU O12 O12 O 0 1 N N N -28.797 46.674 30.184 7.654 -2.150 1.030 O12 1VU 8 1VU C16 C16 C 0 1 N N R -30.998 46.038 30.808 5.250 -2.161 0.589 C16 1VU 9 1VU N2 N2 N 0 1 Y N N -31.135 44.579 30.732 4.797 -3.469 0.111 N2 1VU 10 1VU C21 C21 C 0 1 Y N N -31.373 43.823 31.774 5.075 -4.684 0.685 C21 1VU 11 1VU N6 N6 N 0 1 Y N N -31.534 44.075 33.073 5.766 -5.083 1.748 N6 1VU 12 1VU C20 C20 C 0 1 Y N N -31.757 43.104 33.935 5.852 -6.361 2.051 C20 1VU 13 1VU N5 N5 N 0 1 Y N N -31.824 41.844 33.536 5.268 -7.301 1.330 N5 1VU 14 1VU C19 C19 C 0 1 Y N N -31.696 41.513 32.263 4.556 -6.998 0.250 C19 1VU 15 1VU N4 N4 N 0 1 N N N -31.800 40.244 31.868 3.947 -7.990 -0.499 N4 1VU 16 1VU C18 C18 C 0 1 Y N N -31.465 42.521 31.340 4.435 -5.646 -0.114 C18 1VU 17 1VU N3 N3 N 0 1 Y N N -31.282 42.546 30.037 3.810 -4.981 -1.116 N3 1VU 18 1VU C17 C17 C 0 1 Y N N -31.082 43.817 29.662 4.017 -3.703 -0.983 C17 1VU 19 1VU O11 O11 O 0 1 N N N -32.260 46.628 30.685 4.411 -1.111 0.058 O11 1VU 20 1VU C15 C15 C 0 1 N N R -32.202 47.774 29.849 5.199 0.095 0.162 C15 1VU 21 1VU C14 C14 C 0 1 N N N -32.897 47.420 28.566 4.669 1.161 -0.799 C14 1VU 22 1VU O10 O10 O 0 1 N N N -32.106 46.557 27.784 3.397 1.624 -0.343 O10 1VU 23 1VU P1 P1 P 0 1 N N N -32.657 45.848 26.496 2.546 2.752 -1.115 P1 1VU 24 1VU O8 O8 O 0 1 N N N -34.035 45.536 26.709 3.345 4.149 -1.075 O8 1VU 25 1VU O9 O9 O 0 1 N N N -32.442 46.631 25.175 2.343 2.340 -2.522 O9 1VU 26 1VU O7 O7 O 0 1 N N N -31.867 44.521 26.323 1.116 2.931 -0.397 O7 1VU 27 1VU P P P 0 1 N N N -30.541 44.449 25.545 -0.299 3.543 -0.860 P 1VU 28 1VU O5 O5 O 0 1 N N N -30.818 44.424 24.150 -0.069 4.765 -1.663 O5 1VU 29 1VU O6 O6 O 0 1 N N N -29.509 45.550 26.019 -1.088 2.457 -1.750 O6 1VU 30 1VU O4 O4 O 0 1 N N N -29.988 42.997 25.896 -1.176 3.911 0.439 O4 1VU 31 1VU C13 C13 C 0 1 N N N -30.704 41.852 25.451 -2.441 4.570 0.363 C13 1VU 32 1VU C10 C10 C 0 1 N N N -30.148 40.561 26.048 -3.000 4.766 1.773 C10 1VU 33 1VU C11 C11 C 0 1 N N N -30.979 39.366 25.660 -3.174 3.404 2.448 C11 1VU 34 1VU C12 C12 C 0 1 N N N -28.746 40.425 25.504 -2.029 5.620 2.592 C12 1VU 35 1VU C9 C9 C 0 1 N N R -30.189 40.590 27.576 -4.355 5.471 1.692 C9 1VU 36 1VU O3 O3 O 0 1 N N N -31.493 40.960 27.945 -4.174 6.794 1.182 O3 1VU 37 1VU C8 C8 C 0 1 N N N -29.757 39.281 28.194 -5.268 4.700 0.774 C8 1VU 38 1VU O2 O2 O 0 1 N N N -28.622 38.940 28.081 -5.595 5.174 -0.294 O2 1VU 39 1VU N1 N1 N 0 1 N N N -30.672 38.585 28.822 -5.721 3.485 1.139 N1 1VU 40 1VU C7 C7 C 0 1 N N N -30.477 37.352 29.519 -6.529 2.694 0.208 C7 1VU 41 1VU C6 C6 C 0 1 N N N -30.568 36.154 28.605 -6.911 1.366 0.865 C6 1VU 42 1VU C5 C5 C 0 1 N N N -30.531 34.841 29.328 -7.742 0.552 -0.094 C5 1VU 43 1VU O1 O1 O 0 1 N N N -30.465 34.777 30.489 -8.003 0.990 -1.194 O1 1VU 44 1VU N N N 0 1 N N N -30.592 33.818 28.545 -8.195 -0.664 0.272 N 1VU 45 1VU C4 C4 C 0 1 N N N -30.486 32.466 28.991 -9.002 -1.455 -0.660 C4 1VU 46 1VU C3 C3 C 0 1 N N N -31.836 31.797 29.111 -9.384 -2.783 -0.003 C3 1VU 47 1VU S S S 0 1 N N N -32.424 31.356 27.531 -10.382 -3.761 -1.154 S 1VU 48 1VU C2 C2 C 0 1 N N N -31.641 29.958 27.071 -10.664 -5.151 -0.196 C2 1VU 49 1VU O O O 0 1 N N N -30.734 29.505 27.705 -10.206 -5.218 0.926 O 1VU 50 1VU C1 C1 C 0 1 N N N -32.073 29.211 25.820 -11.481 -6.292 -0.746 C1 1VU 51 1VU C C C 0 1 N N N -32.854 30.062 24.882 -11.580 -7.401 0.304 C 1VU 52 1VU H1 H1 H 0 1 N N N -31.357 51.744 29.846 10.192 -0.399 -0.391 H1 1VU 53 1VU H2 H2 H 0 1 N N N -29.044 50.918 32.616 10.328 2.520 0.804 H2 1VU 54 1VU H3 H3 H 0 1 N N N -30.545 48.510 28.637 6.799 -0.139 -1.300 H3 1VU 55 1VU H4 H4 H 0 1 N N N -30.246 46.110 28.784 6.853 -2.407 -0.871 H4 1VU 56 1VU H5 H5 H 0 1 N N N -28.469 45.784 30.238 7.719 -3.090 1.248 H5 1VU 57 1VU H6 H6 H 0 1 N N N -30.564 46.299 31.784 5.247 -2.134 1.678 H6 1VU 58 1VU H7 H7 H 0 1 N N N -31.887 43.339 34.981 6.422 -6.652 2.921 H7 1VU 59 1VU H8 H8 H 0 1 N N N -31.977 39.661 32.661 4.038 -8.920 -0.237 H8 1VU 60 1VU H9 H9 H 0 1 N N N -32.554 40.158 31.217 3.430 -7.756 -1.285 H9 1VU 61 1VU H10 H10 H 0 1 N N N -30.907 44.158 28.652 3.634 -2.941 -1.645 H10 1VU 62 1VU H11 H11 H 0 1 N N N -32.684 48.644 30.319 5.188 0.467 1.186 H11 1VU 63 1VU H12 H12 H 0 1 N N N -33.094 48.341 27.998 5.369 1.996 -0.836 H12 1VU 64 1VU H13 H13 H 0 1 N N N -33.850 46.922 28.799 4.564 0.732 -1.796 H13 1VU 65 1VU H14 H14 H 0 1 N N N -34.552 45.876 25.988 3.514 4.480 -0.182 H14 1VU 66 1VU H15 H15 H 0 1 N N N -29.215 46.053 25.269 -1.273 1.629 -1.287 H15 1VU 67 1VU H16 H16 H 0 1 N N N -31.758 41.955 25.748 -2.318 5.540 -0.117 H16 1VU 68 1VU H17 H17 H 0 1 N N N -30.636 41.794 24.355 -3.133 3.961 -0.220 H17 1VU 69 1VU H18 H18 H 0 1 N N N -30.548 38.458 26.108 -2.196 2.950 2.608 H18 1VU 70 1VU H19 H19 H 0 1 N N N -32.008 39.501 26.024 -3.675 3.534 3.407 H19 1VU 71 1VU H20 H20 H 0 1 N N N -30.988 39.266 24.565 -3.774 2.756 1.809 H20 1VU 72 1VU H21 H21 H 0 1 N N N -28.286 39.507 25.899 -1.968 6.618 2.158 H21 1VU 73 1VU H22 H22 H 0 1 N N N -28.782 40.373 24.406 -2.386 5.692 3.619 H22 1VU 74 1VU H23 H23 H 0 1 N N N -28.148 41.296 25.810 -1.042 5.158 2.582 H23 1VU 75 1VU H24 H24 H 0 1 N N N -29.486 41.367 27.911 -4.799 5.523 2.686 H24 1VU 76 1VU H25 H25 H 0 1 N N N -31.558 40.989 28.892 -3.783 6.825 0.299 H25 1VU 77 1VU H26 H26 H 0 1 N N N -31.602 38.954 28.813 -5.513 3.134 2.019 H26 1VU 78 1VU H27 H27 H 0 1 N N N -31.248 37.261 30.298 -7.433 3.246 -0.048 H27 1VU 79 1VU H28 H28 H 0 1 N N N -29.482 37.364 29.987 -5.953 2.499 -0.697 H28 1VU 80 1VU H29 H29 H 0 1 N N N -29.722 36.188 27.903 -6.007 0.814 1.121 H29 1VU 81 1VU H30 H30 H 0 1 N N N -31.513 36.216 28.045 -7.486 1.560 1.770 H30 1VU 82 1VU H31 H31 H 0 1 N N N -30.721 33.982 27.567 -7.986 -1.015 1.152 H31 1VU 83 1VU H32 H32 H 0 1 N N N -29.874 31.902 28.271 -9.907 -0.903 -0.916 H32 1VU 84 1VU H33 H33 H 0 1 N N N -29.996 32.455 29.976 -8.427 -1.650 -1.565 H33 1VU 85 1VU H34 H34 H 0 1 N N N -32.546 32.492 29.583 -8.480 -3.335 0.254 H34 1VU 86 1VU H35 H35 H 0 1 N N N -31.741 30.893 29.730 -9.960 -2.589 0.902 H35 1VU 87 1VU H36 H36 H 0 1 N N N -32.695 28.355 26.119 -12.481 -5.937 -0.994 H36 1VU 88 1VU H37 H37 H 0 1 N N N -31.175 28.847 25.300 -11.001 -6.683 -1.643 H37 1VU 89 1VU H38 H38 H 0 1 N N N -33.138 29.470 23.999 -12.170 -8.226 -0.094 H38 1VU 90 1VU H39 H39 H 0 1 N N N -33.761 30.426 25.386 -10.580 -7.756 0.553 H39 1VU 91 1VU H40 H40 H 0 1 N N N -32.240 30.919 24.567 -12.060 -7.010 1.201 H40 1VU 92 # 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 1VU O5 P DOUB N N 1 1VU C C1 SING N N 2 1VU O9 P1 DOUB N N 3 1VU C13 O4 SING N N 4 1VU C13 C10 SING N N 5 1VU C12 C10 SING N N 6 1VU P O4 SING N N 7 1VU P O6 SING N N 8 1VU P O7 SING N N 9 1VU C11 C10 SING N N 10 1VU C1 C2 SING N N 11 1VU C10 C9 SING N N 12 1VU O7 P1 SING N N 13 1VU P1 O8 SING N N 14 1VU P1 O10 SING N N 15 1VU C2 S SING N N 16 1VU C2 O DOUB N N 17 1VU S C3 SING N N 18 1VU C9 O3 SING N N 19 1VU C9 C8 SING N N 20 1VU O10 C14 SING N N 21 1VU O2 C8 DOUB N N 22 1VU C8 N1 SING N N 23 1VU N C4 SING N N 24 1VU N C5 SING N N 25 1VU C14 C15 SING N N 26 1VU C6 C5 SING N N 27 1VU C6 C7 SING N N 28 1VU N1 C7 SING N N 29 1VU C4 C3 SING N N 30 1VU C5 O1 DOUB N N 31 1VU C23 C22 SING N N 32 1VU C23 C15 SING N N 33 1VU C23 O13 SING N N 34 1VU C17 N3 DOUB Y N 35 1VU C17 N2 SING Y N 36 1VU C22 O12 SING N N 37 1VU C22 C16 SING N N 38 1VU C15 O11 SING N N 39 1VU N3 C18 SING Y N 40 1VU O14 P2 DOUB N N 41 1VU O15 P2 SING N N 42 1VU O11 C16 SING N N 43 1VU O13 P2 SING N N 44 1VU N2 C16 SING N N 45 1VU N2 C21 SING Y N 46 1VU P2 O16 SING N N 47 1VU C18 C21 DOUB Y N 48 1VU C18 C19 SING Y N 49 1VU C21 N6 SING Y N 50 1VU N4 C19 SING N N 51 1VU C19 N5 DOUB Y N 52 1VU N6 C20 DOUB Y N 53 1VU N5 C20 SING Y N 54 1VU O15 H1 SING N N 55 1VU O16 H2 SING N N 56 1VU C23 H3 SING N N 57 1VU C22 H4 SING N N 58 1VU O12 H5 SING N N 59 1VU C16 H6 SING N N 60 1VU C20 H7 SING N N 61 1VU N4 H8 SING N N 62 1VU N4 H9 SING N N 63 1VU C17 H10 SING N N 64 1VU C15 H11 SING N N 65 1VU C14 H12 SING N N 66 1VU C14 H13 SING N N 67 1VU O8 H14 SING N N 68 1VU O6 H15 SING N N 69 1VU C13 H16 SING N N 70 1VU C13 H17 SING N N 71 1VU C11 H18 SING N N 72 1VU C11 H19 SING N N 73 1VU C11 H20 SING N N 74 1VU C12 H21 SING N N 75 1VU C12 H22 SING N N 76 1VU C12 H23 SING N N 77 1VU C9 H24 SING N N 78 1VU O3 H25 SING N N 79 1VU N1 H26 SING N N 80 1VU C7 H27 SING N N 81 1VU C7 H28 SING N N 82 1VU C6 H29 SING N N 83 1VU C6 H30 SING N N 84 1VU N H31 SING N N 85 1VU C4 H32 SING N N 86 1VU C4 H33 SING N N 87 1VU C3 H34 SING N N 88 1VU C3 H35 SING N N 89 1VU C1 H36 SING N N 90 1VU C1 H37 SING N N 91 1VU C H38 SING N N 92 1VU C H39 SING N N 93 1VU C H40 SING N N 94 # 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 1VU 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)CC" 1VU InChI InChI 1.03 ;InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1 ; 1VU InChIKey InChI 1.03 QAQREVBBADEHPA-IEXPHMLFSA-N 1VU SMILES_CANONICAL CACTVS 3.385 "CCC(=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" 1VU SMILES CACTVS 3.385 "CCC(=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" 1VU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" 1VU SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)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 1VU "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} propanethioate (non-preferred name) ; 1VU "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] propanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VU "Create component" 2013-06-24 RCSB 1VU "Initial release" 2013-12-04 RCSB #