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 
# 
