data_DOT # _chem_comp.id DOT _chem_comp.name "3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N6 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-07 _chem_comp.pdbx_modified_date 2012-01-05 _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 610.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DOT _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 1LVC _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 DOT PG PG P 0 1 N N N 31.490 73.695 44.636 -7.437 -0.646 0.660 PG DOT 1 DOT O1G O1G O 0 1 N N N 30.865 74.430 43.519 -7.251 -2.011 -0.174 O1G DOT 2 DOT O2G O2G O 0 1 N N N 30.650 73.825 45.828 -8.448 0.205 -0.006 O2G DOT 3 DOT O3G O3G O 0 1 N N N 32.908 74.255 44.958 -7.926 -0.992 2.154 O3G DOT 4 DOT PB PB P 0 1 N N R 32.888 71.418 43.134 -5.236 1.090 -0.302 PB DOT 5 DOT O1B O1B O 0 1 N N N 32.282 70.857 41.979 -5.360 0.549 -1.674 O1B DOT 6 DOT O2B O2B O 0 1 N N N 33.996 72.506 42.873 -5.858 2.574 -0.252 O2B DOT 7 DOT O3B O3B O 0 1 N N N 31.696 72.006 44.125 -6.033 0.139 0.723 O3B DOT 8 DOT PA PA P 0 1 N N S 34.690 69.086 43.904 -2.341 1.635 -0.631 PA DOT 9 DOT O1A O1A O 0 1 N N N 35.958 69.721 43.122 -2.387 1.222 -2.051 O1A DOT 10 DOT O2A O2A O 0 1 N N N 34.702 68.319 45.240 -2.232 3.238 -0.541 O2A DOT 11 DOT O3A O3A O 0 1 N N N 33.548 70.190 44.166 -3.681 1.145 0.114 O3A DOT 12 DOT "O5'" O5* O 0 1 N N N 34.256 68.043 42.720 -1.058 0.969 0.080 "O5'" DOT 13 DOT C5B C5* C 0 1 N N N 33.071 67.371 42.910 0.274 1.125 -0.413 C5B DOT 14 DOT C4B C4* C 0 1 N N R 33.071 66.049 42.026 1.245 0.368 0.494 C4B DOT 15 DOT "O4'" O4* O 0 1 N N N 34.189 66.263 41.099 1.016 -1.055 0.408 "O4'" DOT 16 DOT C3B C3* C 0 1 N N S 33.375 64.604 42.715 2.702 0.531 -0.010 C3B DOT 17 DOT "O3'" O3* O 0 1 N N N 32.301 63.521 42.658 3.303 1.740 0.524 "O3'" DOT 18 DOT C2B C2* C 0 1 N N N 34.673 64.295 42.231 3.389 -0.730 0.569 C2B DOT 19 DOT C1B C1* C 0 1 N N R 35.011 65.161 41.006 2.224 -1.701 0.844 C1B DOT 20 DOT N9 N9 N 0 1 Y N N 36.447 65.678 40.660 2.423 -2.944 0.093 N9 DOT 21 DOT C8 C8 C 0 1 Y N N 37.019 66.976 40.343 1.910 -3.234 -1.136 C8 DOT 22 DOT N7 N7 N 0 1 Y N N 38.447 67.011 40.043 2.287 -4.424 -1.505 N7 DOT 23 DOT C5 C5 C 0 1 Y N N 38.754 65.669 40.165 3.064 -4.971 -0.539 C5 DOT 24 DOT C6 C6 C 0 1 Y N N 40.002 64.990 39.810 3.735 -6.195 -0.386 C6 DOT 25 DOT N6 N6 N 0 1 N N N 40.630 65.081 38.612 3.677 -7.163 -1.374 N6 DOT 26 DOT N1 N1 N 0 1 Y N N 39.989 63.591 40.094 4.428 -6.403 0.729 N1 DOT 27 DOT C2 C2 C 0 1 Y N N 38.789 62.968 40.553 4.490 -5.486 1.676 C2 DOT 28 DOT N3 N3 N 0 1 Y N N 37.532 63.492 40.780 3.877 -4.325 1.577 N3 DOT 29 DOT C4 C4 C 0 1 Y N N 37.574 64.840 40.557 3.165 -4.025 0.496 C4 DOT 30 DOT "C'" "C'" C 0 1 N N N 31.437 63.188 43.717 4.239 2.344 -0.235 "C'" DOT 31 DOT "O1'" "O1'" O 0 1 N N N 32.005 62.244 44.372 4.545 1.873 -1.313 "O1'" DOT 32 DOT "C1'" "C1'" C 0 1 Y N N 29.892 63.053 43.574 4.892 3.575 0.243 "C1'" DOT 33 DOT "C2'" "C2'" C 0 1 Y N N 29.343 62.637 45.126 5.949 4.143 -0.486 "C2'" DOT 34 DOT "N2'" "N2'" N 0 1 N N N 30.369 61.750 45.258 6.385 3.548 -1.662 "N2'" DOT 35 DOT "C3'" "C3'" C 0 1 Y N N 28.121 63.875 45.161 6.557 5.304 -0.024 "C3'" DOT 36 DOT "C4'" "C4'" C 0 1 Y N N 27.684 64.900 44.232 6.122 5.894 1.145 "C4'" DOT 37 DOT "C5'" "C5'" C 0 1 Y N N 28.320 65.011 42.888 5.078 5.335 1.867 "C5'" DOT 38 DOT "C6'" "C6'" C 0 1 Y N N 29.388 64.048 42.574 4.460 4.188 1.423 "C6'" DOT 39 DOT HOG1 1HOG H 0 0 N N N 31.410 74.346 42.746 -6.602 -2.618 0.206 HOG1 DOT 40 DOT HOG3 3HOG H 0 0 N N N 33.310 73.782 45.677 -8.768 -1.467 2.192 HOG3 DOT 41 DOT HOB2 2HOB H 0 0 N N N 34.402 72.881 43.646 -5.811 2.991 0.619 HOB2 DOT 42 DOT HOA2 2HOA H 0 0 N N N 33.958 67.947 45.699 -2.197 3.580 0.363 HOA2 DOT 43 DOT "H5'1" 1H5* H 0 0 N N N 32.183 68.014 42.709 0.335 0.726 -1.425 "H5'1" DOT 44 DOT "H5'2" 2H5* H 0 0 N N N 32.872 67.160 43.987 0.536 2.183 -0.423 "H5'2" DOT 45 DOT H4B H4* H 0 1 N N N 32.028 65.950 41.644 1.153 0.710 1.525 H4B DOT 46 DOT H3B H3* H 0 1 N N N 33.341 64.660 43.828 2.739 0.529 -1.100 H3B DOT 47 DOT "H2'1" 1H2* H 0 0 N N N 34.787 63.207 42.014 4.078 -1.158 -0.160 "H2'1" DOT 48 DOT "H2'2" 2H2* H 0 0 N N N 35.446 64.387 43.029 3.911 -0.489 1.494 "H2'2" DOT 49 DOT "H1'" H1* H 0 1 N N N 34.880 64.429 40.176 2.165 -1.916 1.911 "H1'" DOT 50 DOT H8 H8 H 0 1 N N N 36.400 67.889 40.331 1.283 -2.575 -1.717 H8 DOT 51 DOT HN61 1HN6 H 0 0 N N N 40.778 66.075 38.435 3.168 -6.999 -2.184 HN61 DOT 52 DOT HN62 2HN6 H 0 0 N N N 41.499 64.608 38.365 4.145 -8.005 -1.257 HN62 DOT 53 DOT H2 H2 H 0 1 N N N 38.843 61.888 40.771 5.064 -5.696 2.567 H2 DOT 54 DOT H2B "1H2'" H 0 1 N N N 31.331 62.062 45.126 5.907 2.785 -2.026 H2B DOT 55 DOT H2D "2H2'" H 0 1 N N N 30.039 61.500 46.190 7.166 3.894 -2.120 H2D DOT 56 DOT "H3'" "H3'" H 0 1 N N N 27.435 64.061 46.004 7.370 5.745 -0.580 "H3'" DOT 57 DOT "H4'" "H4'" H 0 1 N N N 26.879 65.586 44.544 6.597 6.796 1.500 "H4'" DOT 58 DOT "H5'" "H5'" H 0 1 N N N 28.013 65.776 42.155 4.746 5.805 2.781 "H5'" DOT 59 DOT "H6'" "H6'" H 0 1 N N N 29.823 64.073 41.561 3.645 3.760 1.987 "H6'" DOT 60 # 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 DOT PG O1G SING N N 1 DOT PG O2G DOUB N N 2 DOT PG O3G SING N N 3 DOT PG O3B SING N N 4 DOT O1G HOG1 SING N N 5 DOT O3G HOG3 SING N N 6 DOT PB O1B DOUB N N 7 DOT PB O2B SING N N 8 DOT PB O3B SING N N 9 DOT PB O3A SING N N 10 DOT O2B HOB2 SING N N 11 DOT PA O1A DOUB N N 12 DOT PA O2A SING N N 13 DOT PA O3A SING N N 14 DOT PA "O5'" SING N N 15 DOT O2A HOA2 SING N N 16 DOT "O5'" C5B SING N N 17 DOT C5B C4B SING N N 18 DOT C5B "H5'1" SING N N 19 DOT C5B "H5'2" SING N N 20 DOT C4B "O4'" SING N N 21 DOT C4B C3B SING N N 22 DOT C4B H4B SING N N 23 DOT "O4'" C1B SING N N 24 DOT C3B "O3'" SING N N 25 DOT C3B C2B SING N N 26 DOT C3B H3B SING N N 27 DOT "O3'" "C'" SING N N 28 DOT C2B C1B SING N N 29 DOT C2B "H2'1" SING N N 30 DOT C2B "H2'2" SING N N 31 DOT C1B N9 SING N N 32 DOT C1B "H1'" SING N N 33 DOT N9 C8 SING Y N 34 DOT N9 C4 SING Y N 35 DOT C8 N7 DOUB Y N 36 DOT C8 H8 SING N N 37 DOT N7 C5 SING Y N 38 DOT C5 C6 DOUB Y N 39 DOT C5 C4 SING Y N 40 DOT C6 N6 SING N N 41 DOT C6 N1 SING Y N 42 DOT N6 HN61 SING N N 43 DOT N6 HN62 SING N N 44 DOT N1 C2 DOUB Y N 45 DOT C2 N3 SING Y N 46 DOT C2 H2 SING N N 47 DOT N3 C4 DOUB Y N 48 DOT "C'" "O1'" DOUB N N 49 DOT "C'" "C1'" SING N N 50 DOT "C1'" "C2'" DOUB Y N 51 DOT "C1'" "C6'" SING Y N 52 DOT "C2'" "N2'" SING N N 53 DOT "C2'" "C3'" SING Y N 54 DOT "N2'" H2B SING N N 55 DOT "N2'" H2D SING N N 56 DOT "C3'" "C4'" DOUB Y N 57 DOT "C3'" "H3'" SING N N 58 DOT "C4'" "C5'" SING Y N 59 DOT "C4'" "H4'" SING N N 60 DOT "C5'" "C6'" DOUB Y N 61 DOT "C5'" "H5'" SING N N 62 DOT "C6'" "H6'" SING N N 63 # 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 DOT SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N" DOT InChI InChI 1.03 "InChI=1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1" DOT InChIKey InChI 1.03 FIWKNPONGIOEHC-YNEHKIRRSA-N DOT SMILES_CANONICAL CACTVS 3.385 "Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34" DOT SMILES CACTVS 3.385 "Nc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34" DOT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1ccc(c(c1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N" DOT SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(c(c1)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)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 DOT "SYSTEMATIC NAME" ACDLabs 10.04 ;3'-O-[(2-aminophenyl)carbonyl]-2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) ; DOT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DOT "Create component" 2002-06-07 RCSB DOT "Modify descriptor" 2011-06-04 RCSB DOT "Modify descriptor" 2012-01-05 RCSB DOT "Modify coordinates" 2012-01-05 RCSB #