data_3NZ # _chem_comp.id 3NZ _chem_comp.name "3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N7 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-14 _chem_comp.pdbx_modified_date 2014-05-23 _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 443.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NZ _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 4QBK _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 3NZ O O O 0 1 N N N -2.029 10.619 9.916 1.668 -2.782 1.286 O 3NZ 1 3NZ C C C 0 1 N N N -2.547 11.309 10.749 1.663 -1.593 1.046 C 3NZ 2 3NZ CA CA C 0 1 N N S -1.707 11.027 12.021 2.957 -0.821 1.031 CA 3NZ 3 3NZ CB CB C 0 1 N N N -1.311 9.553 12.223 3.421 -0.630 -0.414 CB 3NZ 4 3NZ CG CG C 0 1 Y N N -2.367 8.520 11.918 4.647 0.246 -0.436 CG 3NZ 5 3NZ CD2 CD2 C 0 1 Y N N -3.709 8.845 11.794 5.904 -0.325 -0.352 CD2 3NZ 6 3NZ CE2 CE2 C 0 1 Y N N -4.638 7.856 11.518 7.030 0.476 -0.372 CE2 3NZ 7 3NZ CZ CZ C 0 1 Y N N -4.240 6.543 11.359 6.898 1.853 -0.477 CZ 3NZ 8 3NZ OM OM O 0 1 N N N -5.181 5.597 11.071 8.004 2.642 -0.492 OM 3NZ 9 3NZ CMZ CMZ C 0 1 N N N -6.227 5.869 10.123 9.271 1.987 -0.401 CMZ 3NZ 10 3NZ CE1 CE1 C 0 1 Y N N -2.898 6.215 11.470 5.636 2.422 -0.562 CE1 3NZ 11 3NZ CD1 CD1 C 0 1 Y N N -1.961 7.207 11.752 4.514 1.617 -0.547 CD1 3NZ 12 3NZ N N N 0 1 N N N -2.202 11.491 13.291 3.979 -1.565 1.779 N 3NZ 13 3NZ "N3'" "N3'" N 0 1 N N N -3.701 12.146 10.667 0.500 -0.964 0.785 "N3'" 3NZ 14 3NZ "C3'" "C3'" C 0 1 N N S -4.859 12.420 9.741 -0.758 -1.715 0.793 "C3'" 3NZ 15 3NZ "C4'" "C4'" C 0 1 N N S -5.008 11.660 8.402 -1.038 -2.312 -0.599 "C4'" 3NZ 16 3NZ "C5'" "C5'" C 0 1 N N N -5.578 10.253 8.547 -1.120 -3.837 -0.504 "C5'" 3NZ 17 3NZ "O5'" "O5'" O 0 1 N N N -6.955 10.296 8.939 -1.264 -4.389 -1.815 "O5'" 3NZ 18 3NZ "C2'" "C2'" C 0 1 N N R -5.136 13.887 9.280 -1.954 -0.767 1.051 "C2'" 3NZ 19 3NZ "O2'" "O2'" O 0 1 N N N -4.087 14.812 9.571 -1.519 0.448 1.664 "O2'" 3NZ 20 3NZ "C1'" "C1'" C 0 1 N N R -5.261 13.763 7.758 -2.476 -0.506 -0.385 "C1'" 3NZ 21 3NZ "O4'" "O4'" O 0 1 N N N -5.859 12.487 7.577 -2.297 -1.782 -1.046 "O4'" 3NZ 22 3NZ N9 N9 N 0 1 Y N N -5.918 14.895 7.067 -3.891 -0.127 -0.359 N9 3NZ 23 3NZ C8 C8 C 0 1 Y N N -5.325 15.884 6.326 -4.954 -0.965 -0.528 C8 3NZ 24 3NZ N7 N7 N 0 1 Y N N -6.282 16.712 5.855 -6.066 -0.294 -0.444 N7 3NZ 25 3NZ C5 C5 C 0 1 Y N N -7.464 16.281 6.265 -5.789 1.012 -0.217 C5 3NZ 26 3NZ C4 C4 C 0 1 Y N N -7.194 15.072 7.063 -4.390 1.134 -0.154 C4 3NZ 27 3NZ C6 C6 C 0 1 Y N N -8.885 16.658 6.176 -6.564 2.171 -0.042 C6 3NZ 28 3NZ N6 N6 N 0 1 N N N -9.391 17.740 5.498 -7.946 2.112 -0.087 N6 3NZ 29 3NZ N1 N1 N 0 1 Y N N -9.768 15.875 6.807 -5.940 3.325 0.169 N1 3NZ 30 3NZ C2 C2 C 0 1 Y N N -9.433 14.801 7.508 -4.622 3.391 0.215 C2 3NZ 31 3NZ N3 N3 N 0 1 Y N N -8.179 14.390 7.646 -3.855 2.331 0.063 N3 3NZ 32 3NZ H1 H1 H 0 1 N N N -0.757 11.556 11.854 2.804 0.153 1.496 H1 3NZ 33 3NZ H2 H2 H 0 1 N N N -1.017 9.428 13.276 3.659 -1.600 -0.851 H2 3NZ 34 3NZ H3 H3 H 0 1 N N N -0.447 9.348 11.574 2.626 -0.157 -0.991 H3 3NZ 35 3NZ H4 H4 H 0 1 N N N -4.030 9.869 11.913 6.005 -1.397 -0.270 H4 3NZ 36 3NZ H5 H5 H 0 1 N N N -5.683 8.114 11.426 8.011 0.030 -0.305 H5 3NZ 37 3NZ H6 H6 H 0 1 N N N -6.878 4.987 10.032 9.324 1.427 0.533 H6 3NZ 38 3NZ H7 H7 H 0 1 N N N -6.820 6.728 10.468 9.388 1.304 -1.242 H7 3NZ 39 3NZ H8 H8 H 0 1 N N N -5.783 6.100 9.143 10.067 2.731 -0.424 H8 3NZ 40 3NZ H9 H9 H 0 1 N N N -2.579 5.192 11.338 5.532 3.494 -0.643 H9 3NZ 41 3NZ H10 H10 H 0 1 N N N -0.916 6.951 11.841 3.531 2.060 -0.613 H10 3NZ 42 3NZ H11 H11 H 0 1 N N N -1.558 11.238 14.013 3.726 -1.649 2.752 H11 3NZ 43 3NZ H12 H12 H 0 1 N N N -2.301 12.486 13.267 4.139 -2.473 1.368 H12 3NZ 44 3NZ H14 H14 H 0 1 N N N -3.759 12.733 11.475 0.495 -0.013 0.593 H14 3NZ 45 3NZ H15 H15 H 0 1 N N N -5.754 12.141 10.317 -0.726 -2.502 1.547 H15 3NZ 46 3NZ H16 H16 H 0 1 N N N -4.013 11.584 7.940 -0.246 -2.026 -1.291 H16 3NZ 47 3NZ H17 H17 H 0 1 N N N -5.494 9.730 7.583 -0.209 -4.222 -0.046 H17 3NZ 48 3NZ H18 H18 H 0 1 N N N -5.003 9.709 9.311 -1.980 -4.118 0.104 H18 3NZ 49 3NZ H19 H19 H 0 1 N N N -7.289 9.410 9.023 -1.322 -5.354 -1.831 H19 3NZ 50 3NZ H20 H20 H 0 1 N N N -6.093 14.226 9.704 -2.715 -1.257 1.658 H20 3NZ 51 3NZ H21 H21 H 0 1 N N N -3.995 14.901 10.512 -2.233 1.075 1.845 H21 3NZ 52 3NZ H22 H22 H 0 1 N N N -4.234 13.706 7.369 -1.883 0.266 -0.875 H22 3NZ 53 3NZ H23 H23 H 0 1 N N N -4.265 15.985 6.148 -4.883 -2.027 -0.706 H23 3NZ 54 3NZ H24 H24 H 0 1 N N N -10.386 17.760 5.596 -8.390 1.263 -0.242 H24 3NZ 55 3NZ H25 H25 H 0 1 N N N -9.002 18.581 5.875 -8.470 2.919 0.035 H25 3NZ 56 3NZ H26 H26 H 0 1 N N N -10.217 14.235 7.989 -4.155 4.349 0.388 H26 3NZ 57 # 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 3NZ N6 C6 SING N N 1 3NZ N7 C5 SING Y N 2 3NZ N7 C8 DOUB Y N 3 3NZ C6 C5 DOUB Y N 4 3NZ C6 N1 SING Y N 5 3NZ C5 C4 SING Y N 6 3NZ C8 N9 SING Y N 7 3NZ N1 C2 DOUB Y N 8 3NZ C4 N9 SING Y N 9 3NZ C4 N3 DOUB Y N 10 3NZ N9 "C1'" SING N N 11 3NZ C2 N3 SING Y N 12 3NZ "O4'" "C1'" SING N N 13 3NZ "O4'" "C4'" SING N N 14 3NZ "C1'" "C2'" SING N N 15 3NZ "C4'" "C5'" SING N N 16 3NZ "C4'" "C3'" SING N N 17 3NZ "C5'" "O5'" SING N N 18 3NZ "C2'" "O2'" SING N N 19 3NZ "C2'" "C3'" SING N N 20 3NZ "C3'" "N3'" SING N N 21 3NZ O C DOUB N N 22 3NZ CMZ OM SING N N 23 3NZ "N3'" C SING N N 24 3NZ C CA SING N N 25 3NZ OM CZ SING N N 26 3NZ CZ CE1 DOUB Y N 27 3NZ CZ CE2 SING Y N 28 3NZ CE1 CD1 SING Y N 29 3NZ CE2 CD2 DOUB Y N 30 3NZ CD1 CG DOUB Y N 31 3NZ CD2 CG SING Y N 32 3NZ CG CB SING N N 33 3NZ CA CB SING N N 34 3NZ CA N SING N N 35 3NZ CA H1 SING N N 36 3NZ CB H2 SING N N 37 3NZ CB H3 SING N N 38 3NZ CD2 H4 SING N N 39 3NZ CE2 H5 SING N N 40 3NZ CMZ H6 SING N N 41 3NZ CMZ H7 SING N N 42 3NZ CMZ H8 SING N N 43 3NZ CE1 H9 SING N N 44 3NZ CD1 H10 SING N N 45 3NZ N H11 SING N N 46 3NZ N H12 SING N N 47 3NZ "N3'" H14 SING N N 48 3NZ "C3'" H15 SING N N 49 3NZ "C4'" H16 SING N N 50 3NZ "C5'" H17 SING N N 51 3NZ "C5'" H18 SING N N 52 3NZ "O5'" H19 SING N N 53 3NZ "C2'" H20 SING N N 54 3NZ "O2'" H21 SING N N 55 3NZ "C1'" H22 SING N N 56 3NZ C8 H23 SING N N 57 3NZ N6 H24 SING N N 58 3NZ N6 H25 SING N N 59 3NZ C2 H26 SING N N 60 # 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 3NZ SMILES ACDLabs 12.01 "O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC)cc4" 3NZ InChI InChI 1.03 "InChI=1S/C20H25N7O5/c1-31-11-4-2-10(3-5-11)6-12(21)19(30)26-14-13(7-28)32-20(16(14)29)27-9-25-15-17(22)23-8-24-18(15)27/h2-5,8-9,12-14,16,20,28-29H,6-7,21H2,1H3,(H,26,30)(H2,22,23,24)/t12-,13+,14+,16+,20+/m0/s1" 3NZ InChIKey InChI 1.03 FEUXXQHFLIJGOX-GJIZYBQMSA-N 3NZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34)cc1" 3NZ SMILES CACTVS 3.385 "COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(N)ncnc34)cc1" 3NZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)N" 3NZ SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)CO)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 3NZ "SYSTEMATIC NAME" ACDLabs 12.01 "3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine" 3NZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-3-(4-methoxyphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NZ "Create component" 2014-05-14 PDBJ 3NZ "Initial release" 2014-05-28 RCSB #