data_ONM
# 
_chem_comp.id                                    ONM 
_chem_comp.name                                  "3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 N6 O15 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-08 
_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                        656.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ONM 
_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        1TL7 
_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 
ONM CA7    CA7  C 0 1 N N N 66.856 -14.333 54.333 3.396   6.654  -2.687 CA7    ONM 1  
ONM NA1    NA1  N 0 1 N N N 65.409 -14.642 54.456 3.197   5.441  -1.890 NA1    ONM 2  
ONM CA6    CA6  C 0 1 Y N N 64.828 -15.841 54.739 3.171   5.519  -0.504 CA6    ONM 3  
ONM CA5    CA5  C 0 1 Y N N 65.655 -17.095 54.976 3.450   6.721  0.134  CA5    ONM 4  
ONM CA4    CA4  C 0 1 Y N N 65.000 -18.511 55.315 3.424   6.796  1.511  CA4    ONM 5  
ONM CA3    CA3  C 0 1 Y N N 63.565 -18.492 55.372 3.120   5.676  2.269  CA3    ONM 6  
ONM CA2    CA2  C 0 1 Y N N 62.767 -17.165 55.117 2.840   4.475  1.656  CA2    ONM 7  
ONM CA1    CA1  C 0 1 Y N N 63.402 -15.926 54.819 2.856   4.384  0.261  CA1    ONM 8  
ONM CA     CA   C 0 1 N N N 62.458 -14.705 54.598 2.558   3.103  -0.402 CA     ONM 9  
ONM OA     OA   O 0 1 N N N 62.755 -13.423 55.239 2.676   3.001  -1.607 OA     ONM 10 
ONM "O3'"  O3*  O 0 1 N N N 61.329 -14.829 53.816 2.153   2.045  0.328  "O3'"  ONM 11 
ONM "C3'"  C3*  C 0 1 N N S 60.256 -13.815 53.679 1.859   0.782  -0.326 "C3'"  ONM 12 
ONM "C2'"  C2*  C 0 1 N N R 59.273 -14.357 52.657 3.105   -0.131 -0.326 "C2'"  ONM 13 
ONM "O2'"  O2*  O 0 1 N N N 59.900 -15.147 51.634 4.204   0.521  0.315  "O2'"  ONM 14 
ONM "C4'"  C4*  C 0 1 N N R 59.313 -13.571 54.906 0.808   -0.012 0.481  "C4'"  ONM 15 
ONM "C5'"  C5*  C 0 1 N N N 58.491 -12.271 55.149 -0.587  0.176  -0.118 "C5'"  ONM 16 
ONM "O5'"  O5*  O 0 1 N N N 58.495 -11.217 54.171 -1.545  -0.533 0.671  "O5'"  ONM 17 
ONM PA     PA   P 0 1 N N R 57.589 -9.881  54.368 -2.982  -0.292 -0.013 PA     ONM 18 
ONM O3A    O3A  O 0 1 N N N 58.032 -9.046  53.052 -3.231  1.161  -0.139 O3A    ONM 19 
ONM O2A    O2A  O 0 1 N N N 56.168 -10.307 54.343 -3.001  -0.968 -1.474 O2A    ONM 20 
ONM O1A    O1A  O 0 1 N N N 58.252 -9.153  55.607 -4.129  -0.957 0.900  O1A    ONM 21 
ONM PB     PB   P 0 1 N N R 57.398 -8.961  56.944 -5.534  -0.353 0.396  PB     ONM 22 
ONM O3B    O3B  O 0 1 N N N 56.472 -10.290 57.064 -5.576  -0.371 -1.084 O3B    ONM 23 
ONM O2B    O2B  O 0 1 N N N 56.353 -7.919  56.826 -5.685  1.162  0.918  O2B    ONM 24 
ONM O1B    O1B  O 0 1 N N N 58.220 -9.026  58.207 -6.741  -1.245 0.978  O1B    ONM 25 
ONM PG     PG   P 0 1 N N N 59.098 -7.754  58.175 -8.025  -0.950 0.052  PG     ONM 26 
ONM O2G    O2G  O 0 1 N N N 60.686 -7.901  58.293 -8.075  0.491  -0.279 O2G    ONM 27 
ONM O3G    O3G  O 0 1 N N N 58.496 -6.261  58.093 -7.916  -1.809 -1.305 O3G    ONM 28 
ONM O1G    O1G  O 0 1 N N N 58.601 -7.467  59.533 -9.364  -1.366 0.844  O1G    ONM 29 
ONM "O4'"  O4*  O 0 1 N N N 58.393 -14.675 54.890 1.223   -1.393 0.365  "O4'"  ONM 30 
ONM "C1'"  C1*  C 0 1 N N R 58.365 -15.193 53.533 2.662   -1.371 0.482  "C1'"  ONM 31 
ONM N9     N9   N 0 1 Y N N 56.977 -15.378 53.021 3.242   -2.588 -0.092 N9     ONM 32 
ONM C8     C8   C 0 1 Y N N 55.964 -14.514 52.893 2.642   -3.421 -0.991 C8     ONM 33 
ONM N7     N7   N 0 1 Y N N 54.926 -15.113 52.297 3.444   -4.402 -1.285 N7     ONM 34 
ONM C5     C5   C 0 1 Y N N 55.290 -16.355 52.012 4.602   -4.258 -0.596 C5     ONM 35 
ONM C4     C4   C 0 1 Y N N 56.602 -16.517 52.459 4.487   -3.093 0.171  C4     ONM 36 
ONM N3     N3   N 0 1 N N N 57.281 -17.702 52.302 5.499   -2.716 0.960  N3     ONM 37 
ONM C2     C2   C 0 1 N N N 56.724 -18.794 51.706 6.609   -3.417 1.022  C2     ONM 38 
ONM N2     N2   N 0 1 N N N 57.421 -19.917 51.584 7.623   -2.988 1.842  N2     ONM 39 
ONM N1     N1   N 0 1 N N N 55.393 -18.701 51.230 6.783   -4.557 0.296  N1     ONM 40 
ONM C6     C6   C 0 1 N N N 54.680 -17.477 51.383 5.802   -5.003 -0.519 C6     ONM 41 
ONM O6     O6   O 0 1 N N N 53.532 -17.446 50.948 5.948   -6.021 -1.173 O6     ONM 42 
ONM HA71   1HA7 H 0 0 N N N 67.254 -15.048 53.576 3.387   6.397  -3.747 HA71   ONM 43 
ONM HA72   2HA7 H 0 0 N N N 67.332 -13.351 54.101 2.594   7.362  -2.478 HA72   ONM 44 
ONM HA73   3HA7 H 0 0 N N N 67.320 -14.676 55.287 4.355   7.104  -2.431 HA73   ONM 45 
ONM HA1    HA1  H 0 1 N N N 64.984 -14.328 53.583 3.083   4.584  -2.330 HA1    ONM 46 
ONM HA5    HA5  H 0 1 N N N 66.749 -16.975 54.901 3.688   7.599  -0.449 HA5    ONM 47 
ONM HA4    HA4  H 0 1 N N N 65.519 -19.466 55.503 3.643   7.733  2.002  HA4    ONM 48 
ONM HA3    HA3  H 0 1 N N N 63.093 -19.462 55.603 3.102   5.745  3.347  HA3    ONM 49 
ONM HA2    HA2  H 0 1 N N N 61.667 -17.097 55.150 2.604   3.606  2.252  HA2    ONM 50 
ONM "H3'"  H3*  H 0 1 N N N 60.815 -12.874 53.464 1.510   0.953  -1.344 "H3'"  ONM 51 
ONM H1     H1   H 0 1 N N N 58.754 -13.558 52.078 3.371   -0.414 -1.344 H1     ONM 52 
ONM "H2'"  H2*  H 0 1 N N N 59.285 -15.486 50.994 4.950   -0.093 0.284  "H2'"  ONM 53 
ONM "H4'"  H4*  H 0 1 N N N 60.049 -13.455 55.736 0.817   0.300  1.525  "H4'"  ONM 54 
ONM "H5'1" 1H5* H 0 0 N N N 58.798 -11.840 56.130 -0.839  1.237  -0.128 "H5'1" ONM 55 
ONM "H5'2" 2H5* H 0 0 N N N 57.433 -12.558 55.351 -0.600  -0.210 -1.138 "H5'2" ONM 56 
ONM H2A    H2A  H 0 1 N N N 55.639 -9.526  54.458 -2.835  -1.913 -1.348 H2A    ONM 57 
ONM H2B    H2B  H 0 1 N N N 55.845 -7.805  57.621 -5.653  1.130  1.884  H2B    ONM 58 
ONM H3G    H3G  H 0 1 N N N 59.036 -5.479  58.073 -7.886  -2.740 -1.045 H3G    ONM 59 
ONM H1G    H1G  H 0 1 N N N 59.141 -6.685  59.513 -10.107 -1.174 0.256  H1G    ONM 60 
ONM "H1'"  H1*  H 0 1 N N N 58.777 -16.229 53.517 2.956   -1.268 1.527  "H1'"  ONM 61 
ONM H8     H8   H 0 1 N N N 55.982 -13.464 53.229 1.651   -3.286 -1.397 H8     ONM 62 
ONM HN21   1HN2 H 0 0 N N N 57.754 -20.190 52.509 8.448   -3.495 1.899  HN21   ONM 63 
ONM HN22   2HN2 H 0 0 N N N 57.004 -20.734 51.138 7.514   -2.178 2.365  HN22   ONM 64 
ONM HN1    HN1  H 0 1 N N N 54.954 -19.505 50.783 7.615   -5.051 0.365  HN1    ONM 65 
# 
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 
ONM CA7   NA1    SING N N 1  
ONM CA7   HA71   SING N N 2  
ONM CA7   HA72   SING N N 3  
ONM CA7   HA73   SING N N 4  
ONM NA1   CA6    SING N N 5  
ONM NA1   HA1    SING N N 6  
ONM CA6   CA5    DOUB Y N 7  
ONM CA6   CA1    SING Y N 8  
ONM CA5   CA4    SING Y N 9  
ONM CA5   HA5    SING N N 10 
ONM CA4   CA3    DOUB Y N 11 
ONM CA4   HA4    SING N N 12 
ONM CA3   CA2    SING Y N 13 
ONM CA3   HA3    SING N N 14 
ONM CA2   CA1    DOUB Y N 15 
ONM CA2   HA2    SING N N 16 
ONM CA1   CA     SING N N 17 
ONM CA    OA     DOUB N N 18 
ONM CA    "O3'"  SING N N 19 
ONM "O3'" "C3'"  SING N N 20 
ONM "C3'" "C2'"  SING N N 21 
ONM "C3'" "C4'"  SING N N 22 
ONM "C3'" "H3'"  SING N N 23 
ONM "C2'" "O2'"  SING N N 24 
ONM "C2'" "C1'"  SING N N 25 
ONM "C2'" H1     SING N N 26 
ONM "O2'" "H2'"  SING N N 27 
ONM "C4'" "C5'"  SING N N 28 
ONM "C4'" "O4'"  SING N N 29 
ONM "C4'" "H4'"  SING N N 30 
ONM "C5'" "O5'"  SING N N 31 
ONM "C5'" "H5'1" SING N N 32 
ONM "C5'" "H5'2" SING N N 33 
ONM "O5'" PA     SING N N 34 
ONM PA    O3A    DOUB N N 35 
ONM PA    O2A    SING N N 36 
ONM PA    O1A    SING N N 37 
ONM O2A   H2A    SING N N 38 
ONM O1A   PB     SING N N 39 
ONM PB    O3B    DOUB N N 40 
ONM PB    O2B    SING N N 41 
ONM PB    O1B    SING N N 42 
ONM O2B   H2B    SING N N 43 
ONM O1B   PG     SING N N 44 
ONM PG    O2G    DOUB N N 45 
ONM PG    O3G    SING N N 46 
ONM PG    O1G    SING N N 47 
ONM O3G   H3G    SING N N 48 
ONM O1G   H1G    SING N N 49 
ONM "O4'" "C1'"  SING N N 50 
ONM "C1'" N9     SING N N 51 
ONM "C1'" "H1'"  SING N N 52 
ONM N9    C8     SING Y N 53 
ONM N9    C4     SING Y N 54 
ONM C8    N7     DOUB Y N 55 
ONM C8    H8     SING N N 56 
ONM N7    C5     SING Y N 57 
ONM C5    C4     DOUB Y N 58 
ONM C5    C6     SING N N 59 
ONM C4    N3     SING N N 60 
ONM N3    C2     DOUB N N 61 
ONM C2    N2     SING N N 62 
ONM C2    N1     SING N N 63 
ONM N2    HN21   SING N N 64 
ONM N2    HN22   SING N N 65 
ONM N1    C6     SING N N 66 
ONM N1    HN1    SING N N 67 
ONM C6    O6     DOUB N N 68 
# 
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 
ONM SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC 
ONM InChI            InChI                1.02b 
;InChI=1/C18H23N6O15P3/c1-20-9-5-3-2-4-8(9)17(27)37-13-10(6-35-41(31,32)39-42(33,34)38-40(28,29)30)36-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1/f/h23,28-29,31,33H,19H2
;
ONM InChIKey         InChI                1.02b DSPRYHPLXXUNHS-HHXSFRRUDG 
ONM SMILES_CANONICAL CACTVS               3.341 CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N 
ONM SMILES           CACTVS               3.341 CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N 
ONM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O 
ONM SMILES           "OpenEye OEToolkits" 1.5.0 CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=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 
ONM "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-O-{[2-(methylamino)phenyl]carbonyl}guanosine 5'-(tetrahydrogen triphosphate)
;
ONM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]oxolan-3-yl] 2-methylaminobenzoate" 
# 
