data_MYD
# 
_chem_comp.id                                    MYD 
_chem_comp.name                                  "{[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N5 O13 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-20 
_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                        645.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYD 
_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        1NF7 
_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 
MYD C53  C53  C 0 1 N N N 98.539  91.170  51.536 1.743  2.826  -7.614  C53  MYD 1  
MYD O51  O51  O 0 1 N N N 98.056  89.810  51.693 1.835  1.480  -7.145  O51  MYD 2  
MYD C46  C46  C 0 1 Y N N 96.834  89.346  51.130 0.693  0.853  -7.525  C46  MYD 3  
MYD C47  C47  C 0 1 Y N N 96.882  88.293  50.188 0.633  0.207  -8.757  C47  MYD 4  
MYD C52  C52  C 0 1 N N N 98.239  87.678  49.813 1.836  0.206  -9.665  C52  MYD 5  
MYD C48  C48  C 0 1 Y N N 95.686  87.800  49.598 -0.509 -0.423 -9.145  C48  MYD 6  
MYD C49  C49  C 0 1 N N N 95.469  86.672  48.557 -0.895 -1.196 -10.381 C49  MYD 7  
MYD O50  O50  O 0 1 N N N 94.026  86.711  48.404 -2.272 -1.620 -10.185 O50  MYD 8  
MYD C42  C42  C 0 1 N N N 93.455  87.713  49.232 -2.700 -1.178 -8.990  C42  MYD 9  
MYD O43  O43  O 0 1 N N N 92.230  87.944  49.281 -3.811 -1.371 -8.536  O43  MYD 10 
MYD C41  C41  C 0 1 Y N N 94.450  88.387  49.961 -1.635 -0.429 -8.312  C41  MYD 11 
MYD C40  C40  C 0 1 Y N N 94.410  89.440  50.911 -1.577 0.220  -7.069  C40  MYD 12 
MYD O31  O31  O 0 1 N N N 93.201  89.985  51.239 -2.659 0.224  -6.250  O31  MYD 13 
MYD C39  C39  C 0 1 Y N N 95.606  89.942  51.513 -0.408 0.854  -6.682  C39  MYD 14 
MYD C38  C38  C 0 1 N N N 95.561  91.102  52.533 -0.337 1.554  -5.350  C38  MYD 15 
MYD C37  C37  C 0 1 N N N 95.394  92.441  51.782 0.143  0.571  -4.281  C37  MYD 16 
MYD O36  O36  O 0 1 N N N 96.466  92.755  50.857 0.211  1.235  -3.018  O36  MYD 17 
MYD P35  P35  P 0 1 N N S 96.225  94.080  49.958 0.721  0.147  -1.947  P35  MYD 18 
MYD O45  O45  O 0 1 N N N 95.972  95.098  51.224 2.171  -0.397 -2.384  O45  MYD 19 
MYD O30  O30  O 0 1 N N N 94.881  93.905  49.342 -0.235 -0.981 -1.896  O30  MYD 20 
MYD C34  C34  C 0 1 N N N 97.119  94.462  49.045 0.834  0.922  -0.300  C34  MYD 21 
MYD P33  P33  P 0 1 N N R 98.067  95.305  49.489 1.411  -0.309 0.912   P33  MYD 22 
MYD O44  O44  O 0 1 N N N 99.328  95.596  48.415 2.862  -0.854 0.474   O44  MYD 23 
MYD O29  O29  O 0 1 N N N 98.780  94.928  50.757 0.455  -1.438 0.962   O29  MYD 24 
MYD O32  O32  O 0 1 N N N 97.600  96.909  49.741 1.511  0.374  2.366   O32  MYD 25 
MYD C28  C28  C 0 1 N N N 97.280  97.630  48.544 1.966  -0.636 3.268   C28  MYD 26 
MYD C27  C27  C 0 1 N N R 97.103  99.115  48.540 2.084  -0.048 4.675   C27  MYD 27 
MYD O24  O24  O 0 1 N N N 98.283  99.798  49.131 0.794  0.397  5.127   O24  MYD 28 
MYD C26  C26  C 0 1 N N S 96.841  99.697  47.063 2.567  -1.133 5.657   C26  MYD 29 
MYD O25  O25  O 0 1 N N N 95.430  99.583  46.910 3.804  -0.753 6.263   O25  MYD 30 
MYD C22  C22  C 0 1 N N R 97.152  101.170 47.479 1.441  -1.205 6.722   C22  MYD 31 
MYD O21  O21  O 0 1 N N N 96.030  101.833 48.185 1.989  -1.340 8.035   O21  MYD 32 
MYD C23  C23  C 0 1 N N R 98.460  101.037 48.358 0.745  0.168  6.552   C23  MYD 33 
MYD N20  N20  N 0 1 Y N N 99.646  100.840 47.520 -0.642 0.108  7.017   N20  MYD 34 
MYD C16  C16  C 0 1 Y N N 100.255 99.751  47.127 -1.721 -0.294 6.287   C16  MYD 35 
MYD N15  N15  N 0 1 Y N N 101.451 100.068 46.557 -2.800 -0.223 7.011   N15  MYD 36 
MYD C14  C14  C 0 1 Y N N 101.567 101.432 46.550 -2.483 0.229  8.248   C14  MYD 37 
MYD C19  C19  C 0 1 Y N N 100.424 101.927 47.159 -1.095 0.442  8.269   C19  MYD 38 
MYD N18  N18  N 0 1 Y N N 100.284 103.286 47.319 -0.527 0.898  9.381   N18  MYD 39 
MYD C17  C17  C 0 1 Y N N 101.194 104.147 46.825 -1.251 1.137  10.454  C17  MYD 40 
MYD N12  N12  N 0 1 Y N N 102.274 103.675 46.179 -2.558 0.947  10.484  N12  MYD 41 
MYD C13  C13  C 0 1 Y N N 102.478 102.348 46.016 -3.213 0.499  9.418   C13  MYD 42 
MYD N11  N11  N 0 1 N N N 103.510 101.923 45.298 -4.582 0.302  9.460   N11  MYD 43 
MYD H531 1H53 H 0 0 N N N 99.496  91.533  51.977 2.644  3.372  -7.330  H531 MYD 44 
MYD H532 2H53 H 0 0 N N N 98.574  91.385  50.442 1.645  2.827  -8.699  H532 MYD 45 
MYD H533 3H53 H 0 0 N N N 97.730  91.852  51.889 0.872  3.307  -7.169  H533 MYD 46 
MYD H521 1H52 H 0 0 N N N 98.276  86.847  49.070 2.456  -0.662 -9.444  H521 MYD 47 
MYD H522 2H52 H 0 0 N N N 98.917  88.493  49.470 1.508  0.164  -10.703 H522 MYD 48 
MYD H523 3H52 H 0 0 N N N 98.749  87.344  50.746 2.414  1.115  -9.503  H523 MYD 49 
MYD H491 1H49 H 0 0 N N N 96.054  86.771  47.613 -0.823 -0.556 -11.261 H491 MYD 50 
MYD H492 2H49 H 0 0 N N N 95.895  85.678  48.830 -0.248 -2.065 -10.497 H492 MYD 51 
MYD H31  H31  H 0 1 N N N 93.174  90.690  51.875 -2.584 -0.557 -5.685  H31  MYD 52 
MYD H381 1H38 H 0 0 N N N 94.773  90.952  53.307 0.360  2.389  -5.415  H381 MYD 53 
MYD H382 2H38 H 0 0 N N N 96.448  91.104  53.207 -1.326 1.927  -5.082  H382 MYD 54 
MYD H371 1H37 H 0 0 N N N 94.410  92.470  51.258 -0.554 -0.264 -4.216  H371 MYD 55 
MYD H372 2H37 H 0 0 N N N 95.251  93.276  52.507 1.132  0.198  -4.549  H372 MYD 56 
MYD H45  H45  H 0 1 N N N 95.830  95.875  50.696 2.763  0.367  -2.405  H45  MYD 57 
MYD H341 1H34 H 0 0 N N N 97.590  93.568  48.573 1.538  1.753  -0.338  H341 MYD 58 
MYD H342 2H34 H 0 0 N N N 96.600  94.899  48.160 -0.147 1.291  -0.004  H342 MYD 59 
MYD H44  H44  H 0 1 N N N 99.998  96.191  48.728 3.453  -0.089 0.454   H44  MYD 60 
MYD H281 1H28 H 0 0 N N N 98.049  97.376  47.777 1.255  -1.462 3.277   H281 MYD 61 
MYD H282 2H28 H 0 0 N N N 96.359  97.176  48.108 2.942  -0.999 2.943   H282 MYD 62 
MYD H27  H27  H 0 1 N N N 96.201  99.321  49.162 2.784  0.786  4.671   H27  MYD 63 
MYD H26  H26  H 0 1 N N N 97.362  99.281  46.169 2.671  -2.090 5.147   H26  MYD 64 
MYD H25  H25  H 0 1 N N N 95.275  99.926  46.037 4.022  -1.439 6.908   H25  MYD 65 
MYD H22  H22  H 0 1 N N N 97.300  101.837 46.598 0.750  -2.020 6.505   H22  MYD 66 
MYD H21  H21  H 0 1 N N N 96.219  102.728 48.438 2.406  -2.212 8.075   H21  MYD 67 
MYD H23  H23  H 0 1 N N N 98.601  101.953 48.976 1.293  0.945  7.085   H23  MYD 68 
MYD H16  H16  H 0 1 N N N 99.832  98.739  47.254 -1.685 -0.625 5.259   H16  MYD 69 
MYD H17  H17  H 0 1 N N N 101.055 105.234 46.949 -0.759 1.503  11.342  H17  MYD 70 
MYD H111 1H11 H 0 0 N N N 104.174 102.591 44.908 -5.075 0.493  10.274  H111 MYD 71 
MYD H112 2H11 H 0 0 N N N 103.155 101.342 44.537 -5.049 -0.025 8.676   H112 MYD 72 
# 
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 
MYD C53 O51  SING N N 1  
MYD C53 H531 SING N N 2  
MYD C53 H532 SING N N 3  
MYD C53 H533 SING N N 4  
MYD O51 C46  SING N N 5  
MYD C46 C47  DOUB Y N 6  
MYD C46 C39  SING Y N 7  
MYD C47 C52  SING N N 8  
MYD C47 C48  SING Y N 9  
MYD C52 H521 SING N N 10 
MYD C52 H522 SING N N 11 
MYD C52 H523 SING N N 12 
MYD C48 C49  SING N N 13 
MYD C48 C41  DOUB Y N 14 
MYD C49 O50  SING N N 15 
MYD C49 H491 SING N N 16 
MYD C49 H492 SING N N 17 
MYD O50 C42  SING N N 18 
MYD C42 O43  DOUB N N 19 
MYD C42 C41  SING N N 20 
MYD C41 C40  SING Y N 21 
MYD C40 O31  SING N N 22 
MYD C40 C39  DOUB Y N 23 
MYD O31 H31  SING N N 24 
MYD C39 C38  SING N N 25 
MYD C38 C37  SING N N 26 
MYD C38 H381 SING N N 27 
MYD C38 H382 SING N N 28 
MYD C37 O36  SING N N 29 
MYD C37 H371 SING N N 30 
MYD C37 H372 SING N N 31 
MYD O36 P35  SING N N 32 
MYD P35 O45  SING N N 33 
MYD P35 O30  DOUB N N 34 
MYD P35 C34  SING N N 35 
MYD O45 H45  SING N N 36 
MYD C34 P33  SING N N 37 
MYD C34 H341 SING N N 38 
MYD C34 H342 SING N N 39 
MYD P33 O44  SING N N 40 
MYD P33 O29  DOUB N N 41 
MYD P33 O32  SING N N 42 
MYD O44 H44  SING N N 43 
MYD O32 C28  SING N N 44 
MYD C28 C27  SING N N 45 
MYD C28 H281 SING N N 46 
MYD C28 H282 SING N N 47 
MYD C27 O24  SING N N 48 
MYD C27 C26  SING N N 49 
MYD C27 H27  SING N N 50 
MYD O24 C23  SING N N 51 
MYD C26 O25  SING N N 52 
MYD C26 C22  SING N N 53 
MYD C26 H26  SING N N 54 
MYD O25 H25  SING N N 55 
MYD C22 O21  SING N N 56 
MYD C22 C23  SING N N 57 
MYD C22 H22  SING N N 58 
MYD O21 H21  SING N N 59 
MYD C23 N20  SING N N 60 
MYD C23 H23  SING N N 61 
MYD N20 C16  SING Y N 62 
MYD N20 C19  SING Y N 63 
MYD C16 N15  DOUB Y N 64 
MYD C16 H16  SING N N 65 
MYD N15 C14  SING Y N 66 
MYD C14 C19  DOUB Y N 67 
MYD C14 C13  SING Y N 68 
MYD C19 N18  SING Y N 69 
MYD N18 C17  DOUB Y N 70 
MYD C17 N12  SING Y N 71 
MYD C17 H17  SING N N 72 
MYD N12 C13  DOUB Y N 73 
MYD C13 N11  SING N N 74 
MYD N11 H111 SING N N 75 
MYD N11 H112 SING N N 76 
# 
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 
MYD SMILES           ACDLabs              10.04 O=C5OCc1c5c(O)c(c(OC)c1C)CCOP(=O)(O)CP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O 
MYD InChI            InChI                1.02b 
;InChI=1/C23H29N5O13P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-42(33,34)9-43(35,36)40-6-13-17(30)18(31)22(41-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13-,17-,18-,22-/m1/s1/f/h33,35H,24H2
;
MYD InChIKey         InChI                1.02b AMYUZLUBFKOUEX-FQSRDDHHDJ 
MYD SMILES_CANONICAL CACTVS               3.341 COc1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 
MYD SMILES           CACTVS               3.341 COc1c(C)c2COC(=O)c2c(O)c1CCO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45 
MYD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2c(c(c(c1OC)CCO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2 
MYD SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2c(c(c(c1OC)CCOP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2 
# 
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 
MYD "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(R)-hydroxy({(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]adenosine"                                     
MYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphinic acid" 
# 
