data_GGM # _chem_comp.id GGM _chem_comp.name "3'-O-(N-methylanthraniloyl)-beta:gamma-imidoguanosine-5'-triphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N7 O14 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MANT-GMPPNP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 655.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GGM _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 3B1V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 GGM N1 N1 N 0 1 N N N 6.008 29.682 33.117 -4.685 5.816 0.458 N1 GGM 1 GGM C2 C2 C 0 1 N N N 5.923 29.085 34.388 -4.993 4.603 0.998 C2 GGM 2 GGM N2 N2 N 0 1 N N N 6.293 29.757 35.493 -6.158 4.467 1.710 N2 GGM 3 GGM N3 N3 N 0 1 N N N 5.475 27.823 34.475 -4.206 3.560 0.856 N3 GGM 4 GGM C4 C4 C 0 1 Y N N 5.115 27.120 33.372 -3.060 3.646 0.170 C4 GGM 5 GGM C5 C5 C 0 1 Y N N 5.165 27.655 32.101 -2.689 4.865 -0.408 C5 GGM 6 GGM C6 C6 C 0 1 N N N 5.626 28.958 31.967 -3.545 5.980 -0.248 C6 GGM 7 GGM O6 O6 O 0 1 N N N 5.693 29.474 30.860 -3.261 7.061 -0.735 O6 GGM 8 GGM N7 N7 N 0 1 Y N N 4.730 26.713 31.247 -1.502 4.668 -1.033 N7 GGM 9 GGM C8 C8 C 0 1 Y N N 4.410 25.629 31.943 -1.133 3.431 -0.877 C8 GGM 10 GGM N9 N9 N 0 1 Y N N 4.639 25.887 33.233 -2.065 2.760 -0.139 N9 GGM 11 GGM CA CA C 0 1 N N N 3.799 24.290 37.393 -3.832 -2.543 -0.248 CA GGM 12 GGM OA OA O 0 1 N N N 2.715 24.616 38.565 -3.988 -2.539 -1.453 OA GGM 13 GGM PA PA P 0 1 N N N 3.560 20.837 31.693 3.030 -1.344 -0.887 PA GGM 14 GGM PB PB P 0 1 N N N 5.239 19.168 29.980 5.814 -0.595 -0.203 PB GGM 15 GGM PG PG P 0 1 N N N 5.673 16.293 30.338 8.177 0.208 1.009 PG GGM 16 GGM "C1'" "C1'" C 0 1 N N R 4.489 25.068 34.410 -2.009 1.349 0.250 "C1'" GGM 17 GGM O1A O1A O 0 1 N N N 2.733 21.557 30.719 3.153 -0.726 -2.226 O1A GGM 18 GGM O1B O1B O 0 1 N N N 6.404 19.620 29.127 6.001 0.530 -1.339 O1B GGM 19 GGM O1G O1G O 0 1 N N N 4.251 16.003 30.007 8.368 1.248 -0.026 O1G GGM 20 GGM "C2'" "C2'" C 0 1 N N R 3.317 24.227 34.674 -2.797 0.473 -0.757 "C2'" GGM 21 GGM "O2'" "O2'" O 0 1 N N N 2.247 25.011 35.294 -4.181 0.413 -0.406 "O2'" GGM 22 GGM O2A O2A O 0 1 N N N 2.963 19.675 32.394 3.080 -2.947 -1.029 O2A GGM 23 GGM O2B O2B O 0 1 N N N 3.967 18.855 29.279 6.455 -1.854 -0.644 O2B GGM 24 GGM O2G O2G O 0 1 N N N 6.668 16.168 29.059 8.825 0.706 2.397 O2G GGM 25 GGM "C3'" "C3'" C 0 1 N N S 3.402 22.910 35.270 -2.122 -0.909 -0.582 "C3'" GGM 26 GGM "O3'" "O3'" O 0 1 N N N 3.380 23.159 36.709 -2.901 -1.746 0.314 "O3'" GGM 27 GGM O3A O3A O 0 1 N N N 5.028 20.346 31.050 4.245 -0.850 0.047 O3A GGM 28 GGM N3B N3B N 0 1 N N N 5.674 17.866 30.942 6.532 -0.071 1.227 N3B GGM 29 GGM O3G O3G O 0 1 N N N 6.166 15.290 31.465 8.895 -1.155 0.540 O3G GGM 30 GGM "C4'" "C4'" C 0 1 N N R 4.888 22.685 34.822 -0.751 -0.584 0.041 "C4'" GGM 31 GGM "O4'" "O4'" O 0 1 N N N 5.482 23.972 34.362 -0.659 0.846 0.149 "O4'" GGM 32 GGM "C5'" "C5'" C 0 1 N N N 5.076 21.724 33.647 0.368 -1.110 -0.861 "C5'" GGM 33 GGM "O5'" "O5'" O 0 1 N N N 4.068 21.945 32.683 1.630 -0.908 -0.221 "O5'" GGM 34 GGM CA1 CA1 C 0 1 Y N N 5.146 25.103 37.499 -4.660 -3.418 0.599 CA1 GGM 35 GGM NA1 NA1 N 0 1 N N N 4.024 27.240 37.333 -5.969 -4.078 -1.327 NA1 GGM 36 GGM CA2 CA2 C 0 1 Y N N 5.164 26.530 37.464 -5.707 -4.163 0.033 CA2 GGM 37 GGM CA3 CA3 C 0 1 Y N N 6.401 27.215 37.561 -6.481 -4.986 0.843 CA3 GGM 38 GGM CA4 CA4 C 0 1 Y N N 7.609 26.506 37.688 -6.219 -5.068 2.195 CA4 GGM 39 GGM CA5 CA5 C 0 1 Y N N 7.585 25.100 37.724 -5.185 -4.334 2.757 CA5 GGM 40 GGM CA6 CA6 C 0 1 Y N N 6.363 24.411 37.635 -4.404 -3.518 1.970 CA6 GGM 41 GGM CAM CAM C 0 1 N N N 3.745 28.465 38.141 -7.136 -4.758 -1.893 CAM GGM 42 GGM HN1 HN1 H 0 1 N N N 6.340 30.621 33.028 -5.290 6.565 0.578 HN1 GGM 43 GGM HN2 HN2 H 0 1 N N N 6.235 29.316 36.389 -6.749 5.227 1.823 HN2 GGM 44 GGM HN2A HN2A H 0 0 N N N 6.626 30.697 35.419 -6.391 3.609 2.100 HN2A GGM 45 GGM H8 H8 H 0 1 N N N 4.031 24.702 31.538 -0.224 3.000 -1.271 H8 GGM 46 GGM "H1'" "H1'" H 0 1 N N N 4.515 25.887 35.144 -2.396 1.215 1.260 "H1'" GGM 47 GGM HO1B HO1B H 0 0 N N N 6.140 19.640 28.215 5.605 1.384 -1.117 HO1B GGM 48 GGM "H2'" "H2'" H 0 1 N N N 3.116 23.912 33.639 -2.671 0.842 -1.775 "H2'" GGM 49 GGM "HO2'" "HO2'" H 0 0 N N N 1.497 24.451 35.457 -4.626 1.271 -0.413 "HO2'" GGM 50 GGM HO2A HO2A H 0 0 N N N 2.070 19.550 32.096 3.004 -3.419 -0.189 HO2A GGM 51 GGM HO2G HO2G H 0 0 N N N 6.167 15.924 28.290 9.774 0.886 2.345 HO2G GGM 52 GGM "H3'" "H3'" H 0 1 N N N 2.670 22.125 35.029 -1.998 -1.398 -1.548 "H3'" GGM 53 GGM HN3B HN3B H 0 0 N N N 6.615 18.045 31.230 6.070 0.752 1.584 HN3B GGM 54 GGM HO3G HO3G H 0 0 N N N 5.455 14.706 31.703 8.810 -1.882 1.172 HO3G GGM 55 GGM "H4'" "H4'" H 0 1 N N N 5.369 22.258 35.714 -0.676 -1.036 1.030 "H4'" GGM 56 GGM "H5'" "H5'" H 0 1 N N N 6.062 21.895 33.190 0.219 -2.175 -1.042 "H5'" GGM 57 GGM "H5'A" "H5'A" H 0 0 N N N 5.013 20.687 34.010 0.352 -0.575 -1.810 "H5'A" GGM 58 GGM HNA1 HNA1 H 0 0 N N N 4.008 27.542 36.380 -5.378 -3.569 -1.904 HNA1 GGM 59 GGM HA3 HA3 H 0 1 N N N 6.416 28.295 37.537 -7.288 -5.561 0.414 HA3 GGM 60 GGM HA4 HA4 H 0 1 N N N 8.547 27.037 37.757 -6.823 -5.708 2.821 HA4 GGM 61 GGM HA5 HA5 H 0 1 N N N 8.508 24.548 37.820 -4.990 -4.406 3.816 HA5 GGM 62 GGM HA6 HA6 H 0 1 N N N 6.358 23.332 37.672 -3.598 -2.951 2.411 HA6 GGM 63 GGM HAM HAM H 0 1 N N N 2.761 28.872 37.863 -7.059 -5.829 -1.706 HAM GGM 64 GGM HAMA HAMA H 0 0 N N N 3.746 28.207 39.210 -8.043 -4.373 -1.426 HAMA GGM 65 GGM HAMB HAMB H 0 0 N N N 4.522 29.219 37.944 -7.176 -4.579 -2.967 HAMB GGM 66 # # 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 GGM N1 C2 SING N N 1 GGM N1 C6 SING N N 2 GGM C2 N2 SING N N 3 GGM C2 N3 DOUB N N 4 GGM N3 C4 SING N N 5 GGM C4 C5 DOUB Y N 6 GGM C4 N9 SING Y N 7 GGM C5 C6 SING N N 8 GGM C5 N7 SING Y N 9 GGM C6 O6 DOUB N N 10 GGM N7 C8 DOUB Y N 11 GGM C8 N9 SING Y N 12 GGM N9 "C1'" SING N N 13 GGM CA OA DOUB N N 14 GGM CA "O3'" SING N N 15 GGM CA CA1 SING N N 16 GGM PA O1A DOUB N N 17 GGM PA O2A SING N N 18 GGM PA O3A SING N N 19 GGM PA "O5'" SING N N 20 GGM PB O1B SING N N 21 GGM PB O2B DOUB N N 22 GGM PB O3A SING N N 23 GGM PB N3B SING N N 24 GGM PG O1G DOUB N N 25 GGM PG O2G SING N N 26 GGM PG N3B SING N N 27 GGM PG O3G SING N N 28 GGM "C1'" "C2'" SING N N 29 GGM "C1'" "O4'" SING N N 30 GGM "C2'" "O2'" SING N N 31 GGM "C2'" "C3'" SING N N 32 GGM "C3'" "O3'" SING N N 33 GGM "C3'" "C4'" SING N N 34 GGM "C4'" "O4'" SING N N 35 GGM "C4'" "C5'" SING N N 36 GGM "C5'" "O5'" SING N N 37 GGM CA1 CA2 DOUB Y N 38 GGM CA1 CA6 SING Y N 39 GGM NA1 CA2 SING N N 40 GGM NA1 CAM SING N N 41 GGM CA2 CA3 SING Y N 42 GGM CA3 CA4 DOUB Y N 43 GGM CA4 CA5 SING Y N 44 GGM CA5 CA6 DOUB Y N 45 GGM N1 HN1 SING N N 46 GGM N2 HN2 SING N N 47 GGM N2 HN2A SING N N 48 GGM C8 H8 SING N N 49 GGM "C1'" "H1'" SING N N 50 GGM O1B HO1B SING N N 51 GGM "C2'" "H2'" SING N N 52 GGM "O2'" "HO2'" SING N N 53 GGM O2A HO2A SING N N 54 GGM O2G HO2G SING N N 55 GGM "C3'" "H3'" SING N N 56 GGM N3B HN3B SING N N 57 GGM O3G HO3G SING N N 58 GGM "C4'" "H4'" SING N N 59 GGM "C5'" "H5'" SING N N 60 GGM "C5'" "H5'A" SING N N 61 GGM NA1 HNA1 SING N N 62 GGM CA3 HA3 SING N N 63 GGM CA4 HA4 SING N N 64 GGM CA5 HA5 SING N N 65 GGM CA6 HA6 SING N N 66 GGM CAM HAM SING N N 67 GGM CAM HAMA SING N N 68 GGM CAM HAMB SING N N 69 # # 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 GGM SMILES ACDLabs 12.01 "O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC" GGM InChI InChI 1.03 "InChI=1S/C18H24N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,26H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,12-,13-,16-/m1/s1" GGM InChIKey InChI 1.03 ZGTKZICAFACDSP-XNIJJKJLSA-N GGM SMILES_CANONICAL CACTVS 3.370 "CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N" GGM SMILES CACTVS 3.370 "CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N" GGM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "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)(NP(=O)(O)O)O" GGM SMILES "OpenEye OEToolkits" 1.7.2 "CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=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 GGM "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3'-O-[2-(methylamino)benzoyl]guanosine" GGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[[[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic 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 GGM "Create component" 2011-08-03 PDBJ GGM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GGM _pdbx_chem_comp_synonyms.name MANT-GMPPNP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##