data_ACO
# 
_chem_comp.id                                    ACO 
_chem_comp.name                                  "ACETYL COENZYME *A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C23 H38 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        809.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACO 
_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        4CSC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ACO N1A  AN1  N 0 1 Y N N 19.454 -8.026  13.229 4.880  1.108  -10.650 N1A  ACO 1  
ACO C2A  AC2  C 0 1 Y N N 19.031 -8.723  14.335 3.865  1.949  -10.587 C2A  ACO 2  
ACO N3A  AN3  N 0 1 Y N N 18.216 -9.761  14.349 2.906  1.834  -9.692  N3A  ACO 3  
ACO C4A  AC4  C 0 1 Y N N 17.880 -10.166 13.105 2.922  0.844  -8.806  C4A  ACO 4  
ACO C5A  AC5  C 0 1 Y N N 18.255 -9.596  11.880 3.985  -0.074 -8.828  C5A  ACO 5  
ACO C6A  AC6  C 0 1 Y N N 19.131 -8.416  11.965 4.984  0.090  -9.802  C6A  ACO 6  
ACO N6A  AN6  N 0 1 N N N 19.609 -7.773  10.933 6.052  -0.786 -9.876  N6A  ACO 7  
ACO N7A  AN7  N 0 1 Y N N 17.746 -10.305 10.829 3.765  -0.963 -7.830  N7A  ACO 8  
ACO C8A  AC8  C 0 1 Y N N 17.077 -11.300 11.352 2.664  -0.653 -7.208  C8A  ACO 9  
ACO N9A  AN9  N 0 1 Y N N 17.092 -11.255 12.744 2.109  0.457  -7.771  N9A  ACO 10 
ACO C1B  AC1* C 0 1 N N R 16.126 -11.919 13.658 0.867  1.113  -7.352  C1B  ACO 11 
ACO C2B  AC2* C 0 1 N N R 14.706 -11.727 13.201 -0.359 0.446  -8.025  C2B  ACO 12 
ACO O2B  AO2* O 0 1 N N N 14.344 -10.393 13.602 -0.607 1.017  -9.312  O2B  ACO 13 
ACO C3B  AC3* C 0 1 N N S 14.087 -12.802 14.105 -1.502 0.796  -7.036  C3B  ACO 14 
ACO O3B  AO3* O 0 1 N N N 14.151 -12.386 15.441 -2.229 1.937  -7.496  O3B  ACO 15 
ACO P3B  AP3* P 0 1 N N N 12.752 -12.925 16.226 -3.762 1.474  -7.665  P3B  ACO 16 
ACO O7A  AO7  O 0 1 N N N 11.450 -12.417 15.444 -4.284 1.009  -6.361  O7A  ACO 17 
ACO O8A  AO8  O 0 1 N N N 12.674 -12.290 17.682 -4.644 2.717  -8.184  O8A  ACO 18 
ACO O9A  AO9  O 0 1 N N N 12.854 -14.510 16.260 -3.845 0.274  -8.736  O9A  ACO 19 
ACO C4B  AC4* C 0 1 N N R 15.029 -13.998 13.790 -0.771 1.110  -5.716  C4B  ACO 20 
ACO O4B  AO4* O 0 1 N N N 16.332 -13.345 13.539 0.633  0.905  -5.943  O4B  ACO 21 
ACO C5B  AC5* C 0 1 N N N 14.785 -14.905 12.590 -1.262 0.171  -4.613  C5B  ACO 22 
ACO O5B  AO5* O 0 1 N N N 14.345 -14.017 11.510 -0.574 0.464  -3.396  O5B  ACO 23 
ACO P1A  AP1  P 0 1 N N S 14.851 -14.286 10.004 -1.138 -0.555 -2.285  P1A  ACO 24 
ACO O1A  AO1  O 0 1 N N N 14.034 -15.422 9.445  -0.875 -1.947 -2.714  O1A  ACO 25 
ACO O2A  AO2  O 0 1 N N N 16.361 -14.371 9.930  -2.724 -0.337 -2.112  O2A  ACO 26 
ACO O3A  AO3  O 0 1 N N N 14.383 -13.014 9.225  -0.401 -0.279 -0.880  O3A  ACO 27 
ACO P2A  AP2  P 0 1 N N S 12.972 -12.627 8.484  -1.010 -1.329 0.178   P2A  ACO 28 
ACO O4A  AO4  O 0 1 N N N 12.853 -13.313 7.102  -2.470 -1.116 0.299   O4A  ACO 29 
ACO O5A  AO5  O 0 1 N N N 11.730 -12.862 9.384  -0.727 -2.830 -0.330  O5A  ACO 30 
ACO O6A  AO6  O 0 1 N N N 13.294 -11.033 8.301  -0.315 -1.108 1.613   O6A  ACO 31 
ACO CBP  PC11 C 0 1 N N N 14.722 -9.255  7.586  -0.273 -1.907 3.893   CBP  ACO 32 
ACO CCP  PC12 C 0 1 N N N 14.299 -10.695 7.342  -0.894 -2.063 2.504   CCP  ACO 33 
ACO CDP  PC13 C 0 1 N N N 15.399 -8.610  6.342  -0.542 -0.494 4.416   CDP  ACO 34 
ACO CEP  PC14 C 0 1 N N N 13.360 -8.579  7.900  1.236  -2.140 3.807   CEP  ACO 35 
ACO CAP  PC10 C 0 1 N N R 15.698 -9.274  8.810  -0.893 -2.929 4.847   CAP  ACO 36 
ACO OAP  PO10 O 0 1 N N N 16.876 -10.022 8.513  -0.744 -4.242 4.302   OAP  ACO 37 
ACO C9P  PC9  C 0 1 N N N 16.011 -7.871  9.428  -0.197 -2.858 6.182   C9P  ACO 38 
ACO O9P  PO9  O 0 1 N N N 15.199 -7.343  10.304 0.579  -3.730 6.508   O9P  ACO 39 
ACO N8P  PN8  N 0 1 N N N 17.157 -7.286  9.025  -0.438 -1.825 7.013   N8P  ACO 40 
ACO C7P  PC7  C 0 1 N N N 17.489 -5.881  9.314  0.252  -1.745 8.302   C7P  ACO 41 
ACO C6P  PC6  C 0 1 N N N 16.590 -4.936  8.485  -0.197 -0.486 9.046   C6P  ACO 42 
ACO C5P  PC5  C 0 1 N N N 17.099 -4.759  7.062  0.513  -0.404 10.372  C5P  ACO 43 
ACO O5P  PO5  O 0 1 N N N 18.326 -4.634  6.780  1.302  -1.268 10.691  O5P  ACO 44 
ACO N4P  PN4  N 0 1 N N N 16.168 -4.615  6.173  0.272  0.628  11.203  N4P  ACO 45 
ACO C3P  PC3  C 0 1 N N N 16.439 -4.543  4.699  0.963  0.708  12.492  C3P  ACO 46 
ACO C2P  PC2  C 0 1 N N N 16.572 -5.971  4.041  0.513  1.968  13.235  C2P  ACO 47 
ACO S1P  PS1  S 0 1 N N N 16.780 -5.770  2.235  1.367  2.066  14.828  S1P  ACO 48 
ACO C    C    C 0 1 N N N 15.521 -4.551  1.818  0.700  3.522  15.434  C    ACO 49 
ACO O    O    O 0 1 N N N 14.544 -4.705  2.505  -0.111 4.137  14.775  O    ACO 50 
ACO CH3  CH3  C 0 1 N N N 15.740 -3.367  0.874  1.122  4.039  16.785  CH3  ACO 51 
ACO H2A  AH2  H 0 1 N N N 19.388 -8.412  15.331 3.819  2.763  -11.296 H2A  ACO 52 
ACO H61A AH61 H 0 0 N N N 19.367 -8.065  9.986  6.736  -0.662 -10.553 H61A ACO 53 
ACO H62A AH62 H 0 0 N N N 20.625 -7.751  11.011 6.117  -1.525 -9.251  H62A ACO 54 
ACO H8A  AH8  H 0 1 N N N 16.580 -12.055 10.720 2.251  -1.195 -6.371  H8A  ACO 55 
ACO H1B  AH1* H 0 1 N N N 16.280 -11.498 14.679 0.900  2.177  -7.583  H1B  ACO 56 
ACO H2B  AH2* H 0 1 N N N 14.439 -11.818 12.122 -0.224 -0.632 -8.099  H2B  ACO 57 
ACO HO2A AHO2 H 0 0 N N N 13.447 -10.271 13.313 0.177  0.844  -9.850  HO2A ACO 58 
ACO H3B  AH3* H 0 1 N N N 13.009 -13.035 13.939 -2.170 -0.054 -6.908  H3B  ACO 59 
ACO HOA8 8HOA H 0 0 N N N 11.888 -12.592 18.122 -5.552 2.398  -8.272  HOA8 ACO 60 
ACO HOA9 9HOA H 0 0 N N N 12.068 -14.812 16.700 -3.496 0.619  -9.569  HOA9 ACO 61 
ACO H4B  AH4* H 0 1 N N N 14.898 -14.698 14.648 -0.952 2.146  -5.429  H4B  ACO 62 
ACO H51A AH51 H 0 0 N N N 15.662 -15.537 12.320 -1.067 -0.861 -4.901  H51A ACO 63 
ACO H52A AH52 H 0 0 N N N 14.078 -15.742 12.797 -2.334 0.310  -4.468  H52A ACO 64 
ACO HOA2 2HOA H 0 0 N N N 16.659 -14.529 9.042  -2.851 0.579  -1.832  HOA2 ACO 65 
ACO HOA5 5HOA H 0 0 N N N 10.912 -12.637 8.954  0.232  -2.926 -0.395  HOA5 ACO 66 
ACO H121 1H12 H 0 0 N N N 15.159 -11.403 7.352  -0.702 -3.070 2.132   H121 ACO 67 
ACO H122 2H12 H 0 0 N N N 13.969 -10.874 6.292  -1.969 -1.897 2.565   H122 ACO 68 
ACO H131 1H13 H 0 0 N N N 15.709 -7.554  6.520  -1.609 -0.372 4.602   H131 ACO 69 
ACO H132 2H13 H 0 0 N N N 16.259 -9.225  5.990  0.008  -0.338 5.343   H132 ACO 70 
ACO H133 3H13 H 0 0 N N N 14.742 -8.687  5.443  -0.217 0.235  3.674   H133 ACO 71 
ACO H141 1H14 H 0 0 N N N 13.670 -7.523  8.078  1.427  -3.146 3.435   H141 ACO 72 
ACO H142 2H14 H 0 0 N N N 12.570 -8.717  7.124  1.677  -1.411 3.127   H142 ACO 73 
ACO H143 3H14 H 0 0 N N N 12.775 -9.048  8.725  1.678  -2.028 4.797   H143 ACO 74 
ACO H10  H10  H 0 1 N N N 15.147 -9.800  9.624  -1.953 -2.709 4.978   H10  ACO 75 
ACO HO1  HO1  H 0 1 N N N 17.468 -10.033 9.255  0.205  -4.396 4.202   HO1  ACO 76 
ACO HN8  HN8  H 0 1 N N N 17.773 -7.907  8.500  -1.070 -1.134 6.758   HN8  ACO 77 
ACO H71  1H7  H 0 1 N N N 17.433 -5.656  10.404 1.328  -1.703 8.135   H71  ACO 78 
ACO H72  2H7  H 0 1 N N N 18.572 -5.668  9.156  0.011  -2.625 8.899   H72  ACO 79 
ACO H61  1H6  H 0 1 N N N 15.528 -5.278  8.494  -1.274 -0.528 9.212   H61  ACO 80 
ACO H62  2H6  H 0 1 N N N 16.463 -3.951  8.993  0.043  0.393  8.449   H62  ACO 81 
ACO HN4  HN4  H 0 1 N N N 15.252 -4.560  6.618  -0.358 1.319  10.947  HN4  ACO 82 
ACO H31  1H3  H 0 1 N N N 15.666 -3.930  4.177  2.040  0.750  12.325  H31  ACO 83 
ACO H32  2H3  H 0 1 N N N 17.336 -3.917  4.485  0.722  -0.171 13.089  H32  ACO 84 
ACO H21  1H2  H 0 1 N N N 17.388 -6.576  4.499  -0.562 1.926  13.402  H21  ACO 85 
ACO H22  2H2  H 0 1 N N N 15.718 -6.640  4.299  0.754  2.847  12.638  H22  ACO 86 
ACO HH31 1HH3 H 0 0 N N N 14.960 -2.612  0.615  0.595  4.969  16.998  HH31 ACO 87 
ACO HH32 2HH3 H 0 0 N N N 16.621 -2.803  1.260  0.879  3.300  17.549  HH32 ACO 88 
ACO HH33 3HH3 H 0 0 N N N 16.117 -3.785  -0.088 2.196  4.221  16.785  HH33 ACO 89 
# 
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 
ACO N1A C2A  SING Y N 1  
ACO N1A C6A  DOUB Y N 2  
ACO C2A N3A  DOUB Y N 3  
ACO C2A H2A  SING N N 4  
ACO N3A C4A  SING Y N 5  
ACO C4A C5A  DOUB Y N 6  
ACO C4A N9A  SING Y N 7  
ACO C5A C6A  SING Y N 8  
ACO C5A N7A  SING Y N 9  
ACO C6A N6A  SING N N 10 
ACO N6A H61A SING N N 11 
ACO N6A H62A SING N N 12 
ACO N7A C8A  DOUB Y N 13 
ACO C8A N9A  SING Y N 14 
ACO C8A H8A  SING N N 15 
ACO N9A C1B  SING N N 16 
ACO C1B C2B  SING N N 17 
ACO C1B O4B  SING N N 18 
ACO C1B H1B  SING N N 19 
ACO C2B O2B  SING N N 20 
ACO C2B C3B  SING N N 21 
ACO C2B H2B  SING N N 22 
ACO O2B HO2A SING N N 23 
ACO C3B O3B  SING N N 24 
ACO C3B C4B  SING N N 25 
ACO C3B H3B  SING N N 26 
ACO O3B P3B  SING N N 27 
ACO P3B O7A  DOUB N N 28 
ACO P3B O8A  SING N N 29 
ACO P3B O9A  SING N N 30 
ACO O8A HOA8 SING N N 31 
ACO O9A HOA9 SING N N 32 
ACO C4B O4B  SING N N 33 
ACO C4B C5B  SING N N 34 
ACO C4B H4B  SING N N 35 
ACO C5B O5B  SING N N 36 
ACO C5B H51A SING N N 37 
ACO C5B H52A SING N N 38 
ACO O5B P1A  SING N N 39 
ACO P1A O1A  DOUB N N 40 
ACO P1A O2A  SING N N 41 
ACO P1A O3A  SING N N 42 
ACO O2A HOA2 SING N N 43 
ACO O3A P2A  SING N N 44 
ACO P2A O4A  DOUB N N 45 
ACO P2A O5A  SING N N 46 
ACO P2A O6A  SING N N 47 
ACO O5A HOA5 SING N N 48 
ACO O6A CCP  SING N N 49 
ACO CBP CCP  SING N N 50 
ACO CBP CDP  SING N N 51 
ACO CBP CEP  SING N N 52 
ACO CBP CAP  SING N N 53 
ACO CCP H121 SING N N 54 
ACO CCP H122 SING N N 55 
ACO CDP H131 SING N N 56 
ACO CDP H132 SING N N 57 
ACO CDP H133 SING N N 58 
ACO CEP H141 SING N N 59 
ACO CEP H142 SING N N 60 
ACO CEP H143 SING N N 61 
ACO CAP OAP  SING N N 62 
ACO CAP C9P  SING N N 63 
ACO CAP H10  SING N N 64 
ACO OAP HO1  SING N N 65 
ACO C9P O9P  DOUB N N 66 
ACO C9P N8P  SING N N 67 
ACO N8P C7P  SING N N 68 
ACO N8P HN8  SING N N 69 
ACO C7P C6P  SING N N 70 
ACO C7P H71  SING N N 71 
ACO C7P H72  SING N N 72 
ACO C6P C5P  SING N N 73 
ACO C6P H61  SING N N 74 
ACO C6P H62  SING N N 75 
ACO C5P O5P  DOUB N N 76 
ACO C5P N4P  SING N N 77 
ACO N4P C3P  SING N N 78 
ACO N4P HN4  SING N N 79 
ACO C3P C2P  SING N N 80 
ACO C3P H31  SING N N 81 
ACO C3P H32  SING N N 82 
ACO C2P S1P  SING N N 83 
ACO C2P H21  SING N N 84 
ACO C2P H22  SING N N 85 
ACO S1P C    SING N N 86 
ACO C   O    DOUB N N 87 
ACO C   CH3  SING N N 88 
ACO CH3 HH31 SING N N 89 
ACO CH3 HH32 SING N N 90 
ACO CH3 HH33 SING N N 91 
# 
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 
ACO SMILES           ACDLabs              10.04 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 
ACO InChI            InChI                1.02b 
;InChI=1/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1/f/h25-26,36-37,39,41H,24H2
;
ACO InChIKey         InChI                1.02b ZSLZBFCDCINBPY-XZFIVJFQDF 
ACO SMILES_CANONICAL CACTVS               3.341 CC(=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 
ACO SMILES           CACTVS               3.341 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 
ACO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O 
ACO SMILES           "OpenEye OEToolkits" 1.5.0 CC(=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 
ACO "SYSTEMATIC NAME" ACDLabs              10.04 
;S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)
;
ACO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate" 
# 
