data_AGN # _chem_comp.id AGN _chem_comp.name ;PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGUANYLATE ESTER ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N7 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 639.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AGN _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 1GNP _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 AGN PG PG P 0 1 N N N 5.012 31.748 21.668 -0.810 0.139 -8.076 PG AGN 1 AGN O1G O1G O 0 1 N N N 4.368 32.718 20.772 -1.185 -1.290 -8.003 O1G AGN 2 AGN O2G O2G O 0 1 N N N 4.313 30.479 21.764 -1.559 0.827 -9.324 O2G AGN 3 AGN O3G O3G O 0 1 N N N 4.788 32.370 23.108 0.782 0.267 -8.269 O3G AGN 4 AGN N3B N3B N 0 1 N N N 6.643 31.635 21.503 -1.267 0.912 -6.652 N3B AGN 5 AGN PB PB P 0 1 N N R 7.177 31.819 19.972 -0.448 0.141 -5.400 PB AGN 6 AGN O1B O1B O 0 1 N N N 7.526 30.515 19.363 -0.829 -1.288 -5.368 O1B AGN 7 AGN O2B O2B O 0 1 N N N 6.362 32.647 19.052 1.138 0.269 -5.637 O2B AGN 8 AGN O3A O3A O 0 1 N N N 8.628 32.498 20.131 -0.839 0.832 -3.999 O3A AGN 9 AGN PA PA P 0 1 N N S 8.979 34.003 19.588 -0.024 0.049 -2.851 PA AGN 10 AGN O1A O1A O 0 1 N N N 9.166 34.047 18.123 -0.411 -1.379 -2.859 O1A AGN 11 AGN O2A O2A O 0 1 N N N 8.409 35.144 20.339 1.555 0.179 -3.132 O2A AGN 12 AGN "O5'" O5* O 0 1 N N N 10.476 33.930 20.134 -0.369 0.691 -1.416 "O5'" AGN 13 AGN C5B C5* C 0 1 N N N 10.789 33.448 21.434 0.379 -0.041 -0.445 C5B AGN 14 AGN C4B C4* C 0 1 N N R 12.227 33.717 21.664 0.095 0.520 0.949 C4B AGN 15 AGN "O4'" O4* O 0 1 N N N 12.974 33.085 20.613 -1.306 0.380 1.272 "O4'" AGN 16 AGN C3B C3* C 0 1 N N S 12.578 35.229 21.660 0.831 -0.302 2.029 C3B AGN 17 AGN "O3'" O3* O 0 1 N N N 13.347 35.406 22.859 2.065 0.356 2.418 "O3'" AGN 18 AGN C2B C2* C 0 1 N N N 13.334 35.352 20.333 -0.158 -0.343 3.214 C2B AGN 19 AGN C1B C1* C 0 1 N N R 13.981 34.003 20.204 -1.377 0.462 2.713 C1B AGN 20 AGN "C'" "C'" C 0 1 N N N 13.080 36.636 23.545 3.104 -0.371 2.872 "C'" AGN 21 AGN "O1'" "O1'" O 0 1 N N N 12.652 37.570 22.880 3.009 -1.580 2.954 "O1'" AGN 22 AGN "C1'" "C1'" C 0 1 Y N N 13.329 36.796 24.934 4.355 0.297 3.267 "C1'" AGN 23 AGN "C2'" "C2'" C 0 1 Y N N 14.173 37.747 25.401 5.477 -0.463 3.635 "C2'" AGN 24 AGN "N2'" "N2'" N 0 1 N N N 14.910 38.546 24.527 5.415 -1.849 3.623 "N2'" AGN 25 AGN "CM'" "CM'" C 0 1 N N N 15.342 39.917 24.783 6.622 -2.639 3.880 "CM'" AGN 26 AGN "C3'" "C3'" C 0 1 Y N N 14.204 37.995 26.735 6.652 0.180 4.005 "C3'" AGN 27 AGN "C4'" "C4'" C 0 1 Y N N 13.435 37.346 27.626 6.711 1.558 4.017 "C4'" AGN 28 AGN "C5'" "C5'" C 0 1 Y N N 12.605 36.427 27.163 5.604 2.312 3.660 "C5'" AGN 29 AGN "C6'" "C6'" C 0 1 Y N N 12.534 36.178 25.825 4.430 1.692 3.290 "C6'" AGN 30 AGN N9 N9 N 0 1 Y N N 14.280 33.640 18.809 -2.621 -0.138 3.200 N9 AGN 31 AGN C8 C8 C 0 1 Y N N 13.370 33.234 17.898 -3.353 -1.101 2.568 C8 AGN 32 AGN N7 N7 N 0 1 Y N N 13.817 32.554 16.889 -4.397 -1.402 3.285 N7 AGN 33 AGN C5 C5 C 0 1 Y N N 15.194 32.535 17.158 -4.397 -0.653 4.415 C5 AGN 34 AGN C6 C6 C 0 1 Y N N 16.238 31.958 16.423 -5.259 -0.554 5.531 C6 AGN 35 AGN O6 O6 O 0 1 N N N 16.203 31.412 15.322 -6.260 -1.246 5.611 O6 AGN 36 AGN N1 N1 N 0 1 Y N N 17.414 32.162 17.046 -4.947 0.325 6.508 N1 AGN 37 AGN C2 C2 C 0 1 Y N N 17.632 32.859 18.197 -3.825 1.093 6.409 C2 AGN 38 AGN N2 N2 N 0 1 N N N 18.900 33.048 18.550 -3.533 1.978 7.416 N2 AGN 39 AGN N3 N3 N 0 1 Y N N 16.659 33.388 18.913 -3.016 1.011 5.377 N3 AGN 40 AGN C4 C4 C 0 1 Y N N 15.469 33.197 18.328 -3.258 0.159 4.374 C4 AGN 41 AGN HOG2 2HOG H 0 0 N N N 4.729 29.851 22.343 -1.270 0.355 -10.118 HOG2 AGN 42 AGN HOG3 3HOG H 0 0 N N N 5.204 31.742 23.687 0.984 1.211 -8.312 HOG3 AGN 43 AGN HNB3 3HNB H 0 0 N N N 6.980 30.756 21.895 -2.248 0.718 -6.520 HNB3 AGN 44 AGN HOB2 2HOB H 0 0 N N N 6.672 32.754 18.160 1.343 1.214 -5.651 HOB2 AGN 45 AGN HOA2 2HOA H 0 0 N N N 8.612 36.016 20.024 1.765 1.122 -3.118 HOA2 AGN 46 AGN "H5'2" 2H5* H 0 0 N N N 10.132 33.873 22.228 0.088 -1.091 -0.479 "H5'2" AGN 47 AGN "H5'1" 1H5* H 0 0 N N N 10.515 32.377 21.580 1.443 0.047 -0.663 "H5'1" AGN 48 AGN H4B H4* H 0 1 N N N 12.481 33.317 22.673 0.394 1.567 1.003 H4B AGN 49 AGN H3B H3* H 0 1 N N N 11.773 36.000 21.688 1.036 -1.310 1.667 H3B AGN 50 AGN "H2'1" 1H2* H 0 0 N N N 12.707 35.657 19.462 -0.445 -1.370 3.437 "H2'1" AGN 51 AGN "H2'2" 2H2* H 0 0 N N N 14.035 36.216 20.270 0.278 0.131 4.093 "H2'2" AGN 52 AGN "H1'" H1* H 0 1 N N N 14.931 33.996 20.787 -1.305 1.500 3.037 "H1'" AGN 53 AGN "HN2'" "'HN2" H 0 0 N N N 14.393 38.564 23.647 4.572 -2.296 3.445 "HN2'" AGN 54 AGN "HM'1" "1HM'" H 0 0 N N N 15.931 40.555 24.084 6.379 -3.701 3.829 "HM'1" AGN 55 AGN "HM'2" "2HM'" H 0 0 N N N 14.424 40.494 25.041 7.377 -2.403 3.130 "HM'2" AGN 56 AGN "HM'3" "3HM'" H 0 0 N N N 15.906 39.896 25.744 7.008 -2.401 4.871 "HM'3" AGN 57 AGN "H3'" "H3'" H 0 1 N N N 14.892 38.767 27.116 7.519 -0.399 4.285 "H3'" AGN 58 AGN "H4'" "H4'" H 0 1 N N N 13.483 37.561 28.706 7.626 2.053 4.306 "H4'" AGN 59 AGN "H5'" "H5'" H 0 1 N N N 11.979 35.874 27.884 5.661 3.390 3.672 "H5'" AGN 60 AGN "H6'" "H6'" H 0 1 N N N 11.801 35.444 25.447 3.571 2.285 3.013 "H6'" AGN 61 AGN H8 H8 H 0 1 N N N 12.291 33.451 17.975 -3.104 -1.547 1.617 H8 AGN 62 AGN HN1 HN1 H 0 1 N N N 18.228 31.742 16.597 -5.523 0.410 7.283 HN1 AGN 63 AGN HN21 1HN2 H 0 0 N N N 19.063 33.569 19.411 -2.738 2.532 7.360 HN21 AGN 64 AGN HN22 2HN2 H 0 0 N N N 19.406 33.488 17.782 -4.121 2.051 8.184 HN22 AGN 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 AGN PG O1G DOUB N N 1 AGN PG O2G SING N N 2 AGN PG O3G SING N N 3 AGN PG N3B SING N N 4 AGN O2G HOG2 SING N N 5 AGN O3G HOG3 SING N N 6 AGN N3B PB SING N N 7 AGN N3B HNB3 SING N N 8 AGN PB O1B DOUB N N 9 AGN PB O2B SING N N 10 AGN PB O3A SING N N 11 AGN O2B HOB2 SING N N 12 AGN O3A PA SING N N 13 AGN PA O1A DOUB N N 14 AGN PA O2A SING N N 15 AGN PA "O5'" SING N N 16 AGN O2A HOA2 SING N N 17 AGN "O5'" C5B SING N N 18 AGN C5B C4B SING N N 19 AGN C5B "H5'2" SING N N 20 AGN C5B "H5'1" SING N N 21 AGN C4B "O4'" SING N N 22 AGN C4B C3B SING N N 23 AGN C4B H4B SING N N 24 AGN "O4'" C1B SING N N 25 AGN C3B "O3'" SING N N 26 AGN C3B C2B SING N N 27 AGN C3B H3B SING N N 28 AGN "O3'" "C'" SING N N 29 AGN C2B C1B SING N N 30 AGN C2B "H2'1" SING N N 31 AGN C2B "H2'2" SING N N 32 AGN C1B N9 SING N N 33 AGN C1B "H1'" SING N N 34 AGN "C'" "O1'" DOUB N N 35 AGN "C'" "C1'" SING N N 36 AGN "C1'" "C2'" DOUB Y N 37 AGN "C1'" "C6'" SING Y N 38 AGN "C2'" "N2'" SING N N 39 AGN "C2'" "C3'" SING Y N 40 AGN "N2'" "CM'" SING N N 41 AGN "N2'" "HN2'" SING N N 42 AGN "CM'" "HM'1" SING N N 43 AGN "CM'" "HM'2" SING N N 44 AGN "CM'" "HM'3" SING N N 45 AGN "C3'" "C4'" DOUB Y N 46 AGN "C3'" "H3'" SING N N 47 AGN "C4'" "C5'" SING Y N 48 AGN "C4'" "H4'" SING N N 49 AGN "C5'" "C6'" DOUB Y N 50 AGN "C5'" "H5'" SING N N 51 AGN "C6'" "H6'" SING N N 52 AGN N9 C8 SING Y N 53 AGN N9 C4 SING Y N 54 AGN C8 N7 DOUB Y N 55 AGN C8 H8 SING N N 56 AGN N7 C5 SING Y N 57 AGN C5 C6 SING Y N 58 AGN C5 C4 DOUB Y N 59 AGN C6 O6 DOUB N N 60 AGN C6 N1 SING Y N 61 AGN N1 C2 SING Y N 62 AGN N1 HN1 SING N N 63 AGN C2 N2 SING N N 64 AGN C2 N3 DOUB Y N 65 AGN N2 HN21 SING N N 66 AGN N2 HN22 SING N N 67 AGN N3 C4 SING Y 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 AGN SMILES ACDLabs 10.04 "O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)CC4OC(=O)c3ccccc3NC" AGN SMILES_CANONICAL CACTVS 3.341 "CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N" AGN SMILES CACTVS 3.341 "CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N" AGN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N" AGN SMILES "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N" AGN InChI InChI 1.03 "InChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1" AGN InChIKey InChI 1.03 KKDONOVTNFZJLO-YNEHKIRRSA-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 AGN "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3'-O-{[2-(methylamino)phenyl]carbonyl}guanosine" AGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylaminophenyl)carbonyloxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-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 AGN "Create component" 1999-07-08 PDBJ AGN "Modify descriptor" 2011-06-04 RCSB #