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 2011-06-04 _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 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" ONM InChI InChI 1.03 ;InChI=1S/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 ; ONM InChIKey InChI 1.03 DSPRYHPLXXUNHS-XNIJJKJLSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ONM "Create component" 2004-07-08 RCSB ONM "Modify descriptor" 2011-06-04 RCSB #