data_WAQ
# 
_chem_comp.id                                    WAQ 
_chem_comp.name                                  PIMELOYL-AMP 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N5 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-28 
_chem_comp.pdbx_modified_date                    2016-11-11 
_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                        489.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WAQ 
_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        5FLL 
_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 
WAQ N1     N1     N 0 1 Y N N 0.742  -3.369  3.953  -7.992 -2.953 -0.727 N1     WAQ 1  
WAQ C2     C2     C 0 1 Y N N 1.367  -2.568  4.907  -7.759 -1.928 -1.526 C2     WAQ 2  
WAQ N3     N3     N 0 1 Y N N 0.650  -2.141  6.018  -6.734 -1.119 -1.357 N3     WAQ 3  
WAQ C4     C4     C 0 1 Y N N -0.654 -2.492  6.118  -5.880 -1.307 -0.356 C4     WAQ 4  
WAQ C5     C5     C 0 1 Y N N -1.244 -3.275  5.199  -6.085 -2.384 0.523  C5     WAQ 5  
WAQ C6     C6     C 0 1 Y N N -0.547 -3.690  4.125  -7.193 -3.220 0.301  C6     WAQ 6  
WAQ N6     N6     N 0 1 N N N -1.184 -4.439  3.234  -7.445 -4.296 1.133  N6     WAQ 7  
WAQ N7     N7     N 0 1 Y N N -2.507 -3.485  5.584  -5.087 -2.348 1.438  N7     WAQ 8  
WAQ C8     C8     C 0 1 Y N N -2.716 -2.836  6.717  -4.301 -1.342 1.183  C8     WAQ 9  
WAQ N9     N9     N 0 1 Y N N -1.558 -2.230  7.055  -4.749 -0.669 0.085  N9     WAQ 10 
WAQ "C1'"  "C1'"  C 0 1 N N R -1.290 -1.356  8.201  -4.134 0.518  -0.514 "C1'"  WAQ 11 
WAQ "C2'"  "C2'"  C 0 1 N N R -2.008 -0.056  7.953  -4.751 1.803  0.084  "C2'"  WAQ 12 
WAQ "O2'"  "O2'"  O 0 1 N N N -1.347 0.996   8.598  -5.754 2.328  -0.788 "O2'"  WAQ 13 
WAQ "C3'"  "C3'"  C 0 1 N N S -3.342 -0.285  8.662  -3.558 2.779  0.187  "C3'"  WAQ 14 
WAQ "O3'"  "O3'"  O 0 1 N N N -3.998 0.948   8.939  -3.788 3.938  -0.618 "O3'"  WAQ 15 
WAQ "C4'"  "C4'"  C 0 1 N N R -2.845 -0.931  9.912  -2.361 1.970  -0.361 "C4'"  WAQ 16 
WAQ "O4'"  "O4'"  O 0 1 N N N -1.782 -1.823  9.459  -2.733 0.587  -0.169 "O4'"  WAQ 17 
WAQ "C5'"  "C5'"  C 0 1 N N N -3.936 -1.809  10.515 -1.092 2.294  0.430  "C5'"  WAQ 18 
WAQ "O5'"  "O5'"  O 0 1 N N N -4.573 -2.401  9.453  0.023  1.626  -0.164 "O5'"  WAQ 19 
WAQ OAB    OAB    O 0 1 N N N -7.410 -11.651 15.059 11.805 -2.577 -0.658 OAB    WAQ 20 
WAQ OAC    OAC    O 0 1 N N N -7.109 -5.819  11.128 4.132  1.294  0.963  OAC    WAQ 21 
WAQ OAD    OAD    O 0 1 N N N -6.174 -4.134  8.441  1.535  1.357  1.839  OAD    WAQ 22 
WAQ OAE    OAE    O 0 1 N N N -5.609 -12.806 14.262 10.942 -1.147 0.789  OAE    WAQ 23 
WAQ OAH    OAH    O 0 1 N N N -6.995 -2.543  10.362 2.037  3.261  0.260  OAH    WAQ 24 
WAQ CAK    CAK    C 0 1 N N N -4.701 -8.439  13.580 7.081  -1.078 -0.786 CAK    WAQ 25 
WAQ CAL    CAL    C 0 1 N N N -5.409 -9.572  14.384 8.451  -1.009 -0.108 CAL    WAQ 26 
WAQ CAM    CAM    C 0 1 N N N -5.714 -7.518  12.919 6.100  -0.166 -0.048 CAM    WAQ 27 
WAQ CAN    CAN    C 0 1 N N N -6.042 -10.575 13.453 9.432  -1.921 -0.847 CAN    WAQ 28 
WAQ CAO    CAO    C 0 1 N N N -5.045 -6.246  12.431 4.730  -0.235 -0.726 CAO    WAQ 29 
WAQ OAU    OAU    O 0 1 N N N -5.275 -4.423  10.864 2.493  0.763  -0.420 OAU    WAQ 30 
WAQ CAW    CAW    C 0 1 N N N -6.367 -11.772 14.345 10.782 -1.853 -0.179 CAW    WAQ 31 
WAQ CAX    CAX    C 0 1 N N N -5.931 -5.504  11.383 3.763  0.664  0.001  CAX    WAQ 32 
WAQ PBG    PBG    P 0 1 N N N -5.802 -3.445  9.718  1.522  1.743  0.410  PBG    WAQ 33 
WAQ H2     H2     H 0 1 N N N 2.401  -2.281  4.784  -8.434 -1.747 -2.349 H2     WAQ 34 
WAQ HN6    HN6    H 0 1 N N N -0.558 -4.681  2.493  -8.213 -4.866 0.970  HN6    WAQ 35 
WAQ HN6A   HN6A   H 0 0 N N N -1.516 -5.273  3.676  -6.854 -4.481 1.880  HN6A   WAQ 36 
WAQ H8     H8     H 0 1 N N N -3.643 -2.798  7.270  -3.425 -1.079 1.756  H8     WAQ 37 
WAQ "H1'"  "H1'"  H 0 1 N N N -0.210 -1.160  8.269  -4.258 0.504  -1.596 "H1'"  WAQ 38 
WAQ "H2'"  "H2'"  H 0 1 N N N -2.157 0.122   6.878  -5.169 1.602  1.070  "H2'"  WAQ 39 
WAQ "HO2'" "HO2'" H 0 0 N N N -1.810 1.809   8.434  -6.175 3.135  -0.461 "HO2'" WAQ 40 
WAQ "H3'"  "H3'"  H 0 1 N N N -3.976 -0.973  8.084  -3.386 3.064  1.224  "H3'"  WAQ 41 
WAQ "HO3'" "HO3'" H 0 0 N N N -4.822 0.777   9.379  -4.565 4.451  -0.355 "HO3'" WAQ 42 
WAQ "H4'"  "H4'"  H 0 1 N N N -2.484 -0.188  10.639 -2.213 2.181  -1.419 "H4'"  WAQ 43 
WAQ "H5'"  "H5'"  H 0 1 N N N -3.493 -2.574  11.170 -0.921 3.371  0.415  "H5'"  WAQ 44 
WAQ "H5'A" "H5'A" H 0 0 N N N -4.644 -1.197  11.093 -1.210 1.959  1.460  "H5'A" WAQ 45 
WAQ HOAB   HOAB   H 0 0 N N N -7.560 -12.456 15.541 12.651 -2.500 -0.196 HOAB   WAQ 46 
WAQ HOAH   HOAH   H 0 0 N N N -7.766 -2.596  9.810  2.055  3.582  -0.652 HOAH   WAQ 47 
WAQ HAK    HAK    H 0 1 N N N -4.068 -8.892  12.803 7.172  -0.751 -1.822 HAK    WAQ 48 
WAQ HAKA   HAKA   H 0 0 N N N -4.075 -7.850  14.266 6.714  -2.104 -0.760 HAKA   WAQ 49 
WAQ HAL    HAL    H 0 1 N N N -4.667 -10.084 15.015 8.818  0.017  -0.135 HAL    WAQ 50 
WAQ HALA   HALA   H 0 0 N N N -6.189 -9.129  15.021 8.360  -1.336 0.928  HALA   WAQ 51 
WAQ HAM    HAM    H 0 1 N N N -6.170 -8.037  12.063 6.009  -0.493 0.988  HAM    WAQ 52 
WAQ HAMA   HAMA   H 0 0 N N N -6.495 -7.258  13.648 6.467  0.860  -0.075 HAMA   WAQ 53 
WAQ HAN    HAN    H 0 1 N N N -6.958 -10.164 13.004 9.065  -2.947 -0.820 HAN    WAQ 54 
WAQ HANA   HANA   H 0 0 N N N -5.340 -10.863 12.656 9.523  -1.594 -1.883 HANA   WAQ 55 
WAQ HAO    HAO    H 0 1 N N N -4.872 -5.580  13.289 4.821  0.092  -1.762 HAO    WAQ 56 
WAQ HAOA   HAOA   H 0 0 N N N -4.081 -6.504  11.967 4.363  -1.261 -0.700 HAOA   WAQ 57 
# 
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 
WAQ N1    C6     DOUB Y N 1  
WAQ N1    C2     SING Y N 2  
WAQ C2    N3     DOUB Y N 3  
WAQ C2    H2     SING N N 4  
WAQ N3    C4     SING Y N 5  
WAQ C5    C4     DOUB Y N 6  
WAQ C4    N9     SING Y N 7  
WAQ C6    C5     SING Y N 8  
WAQ C5    N7     SING Y N 9  
WAQ N6    C6     SING N N 10 
WAQ N6    HN6    SING N N 11 
WAQ N6    HN6A   SING N N 12 
WAQ N7    C8     DOUB Y N 13 
WAQ C8    N9     SING Y N 14 
WAQ C8    H8     SING N N 15 
WAQ N9    "C1'"  SING N N 16 
WAQ "C2'" "C1'"  SING N N 17 
WAQ "C1'" "O4'"  SING N N 18 
WAQ "C1'" "H1'"  SING N N 19 
WAQ "C2'" "O2'"  SING N N 20 
WAQ "C2'" "C3'"  SING N N 21 
WAQ "C2'" "H2'"  SING N N 22 
WAQ "O2'" "HO2'" SING N N 23 
WAQ "C3'" "O3'"  SING N N 24 
WAQ "C3'" "C4'"  SING N N 25 
WAQ "C3'" "H3'"  SING N N 26 
WAQ "O3'" "HO3'" SING N N 27 
WAQ "O4'" "C4'"  SING N N 28 
WAQ "C4'" "C5'"  SING N N 29 
WAQ "C4'" "H4'"  SING N N 30 
WAQ "O5'" "C5'"  SING N N 31 
WAQ "C5'" "H5'"  SING N N 32 
WAQ "C5'" "H5'A" SING N N 33 
WAQ "O5'" PBG    SING N N 34 
WAQ CAW   OAB    SING N N 35 
WAQ OAB   HOAB   SING N N 36 
WAQ OAC   CAX    DOUB N N 37 
WAQ OAD   PBG    DOUB N N 38 
WAQ OAE   CAW    DOUB N N 39 
WAQ PBG   OAH    SING N N 40 
WAQ OAH   HOAH   SING N N 41 
WAQ CAM   CAK    SING N N 42 
WAQ CAK   CAL    SING N N 43 
WAQ CAK   HAK    SING N N 44 
WAQ CAK   HAKA   SING N N 45 
WAQ CAN   CAL    SING N N 46 
WAQ CAL   HAL    SING N N 47 
WAQ CAL   HALA   SING N N 48 
WAQ CAO   CAM    SING N N 49 
WAQ CAM   HAM    SING N N 50 
WAQ CAM   HAMA   SING N N 51 
WAQ CAN   CAW    SING N N 52 
WAQ CAN   HAN    SING N N 53 
WAQ CAN   HANA   SING N N 54 
WAQ CAX   CAO    SING N N 55 
WAQ CAO   HAO    SING N N 56 
WAQ CAO   HAOA   SING N N 57 
WAQ PBG   OAU    SING N N 58 
WAQ OAU   CAX    SING N N 59 
# 
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 
WAQ InChI            InChI                1.03  "InChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1" 
WAQ InChIKey         InChI                1.03  CPQFOEZUJPOPAM-KRQFVHPKSA-N                                                                                                                                                                                  
WAQ SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O"                                                                                                                               
WAQ SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O"                                                                                                                                     
WAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N"                                                                                                                           
WAQ SMILES           "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N"                                                                                                                                             
# 
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 
WAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-7-oxidanylidene-heptanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WAQ "Create component" 2015-10-28 EBI  
WAQ "Initial release"  2016-11-16 RCSB 
# 
