data_F0P # _chem_comp.id F0P _chem_comp.name "(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-23 _chem_comp.pdbx_modified_date 2018-06-08 _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 528.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0P _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 6CHH _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 F0P C4 C1 C 0 1 Y N N 2.848 1.864 -9.584 5.049 0.997 0.504 C4 F0P 1 F0P C14 C2 C 0 1 N N N -7.359 -3.660 -7.948 -8.481 1.466 0.273 C14 F0P 2 F0P C5 C3 C 0 1 Y N N 3.298 1.319 -10.780 5.737 -0.190 0.198 C5 F0P 3 F0P C6 C4 C 0 1 Y N N 4.625 0.942 -10.892 7.088 -0.289 0.572 C6 F0P 4 F0P C11 C5 C 0 1 Y N N -8.794 -2.251 -6.512 -7.744 -0.896 -0.011 C11 F0P 5 F0P C7 C6 C 0 1 Y N N -6.846 -0.261 -6.290 -5.158 -0.222 0.735 C7 F0P 6 F0P C8 C7 C 0 1 Y N N 1.173 1.773 -10.962 3.706 -0.415 -0.528 C8 F0P 7 F0P C9 C8 C 0 1 Y N N -8.080 -0.118 -5.653 -5.473 -1.529 0.411 C9 F0P 8 F0P C10 C9 C 0 1 Y N N -9.058 -1.107 -5.763 -6.762 -1.864 0.034 C10 F0P 9 F0P C12 C10 C 0 1 Y N N -7.566 -2.398 -7.146 -7.434 0.424 0.319 C12 F0P 10 F0P C13 C11 C 0 1 Y N N -6.579 -1.408 -7.052 -6.131 0.756 0.694 C13 F0P 11 F0P N1 N1 N 0 1 Y N N 5.450 1.116 -9.838 7.650 0.742 1.196 N1 F0P 12 F0P C3 C12 C 0 1 N N N -5.859 0.878 -6.116 -3.752 0.134 1.145 C3 F0P 13 F0P N3 N2 N 0 1 Y N N 3.712 2.025 -8.561 5.696 1.975 1.130 N3 F0P 14 F0P N N3 N 0 1 N N N -1.653 2.452 -1.642 -0.915 -4.085 -1.356 N F0P 15 F0P CA C13 C 0 1 N N S -2.866 3.234 -1.991 0.358 -3.538 -0.868 CA F0P 16 F0P C C14 C 0 1 N N N -4.131 2.545 -1.480 1.227 -4.661 -0.363 C F0P 17 F0P O O1 O 0 1 N N N -4.015 1.576 -0.698 2.552 -4.484 -0.246 O F0P 18 F0P CB C15 C 0 1 N N N -2.822 3.485 -3.512 0.087 -2.552 0.270 CB F0P 19 F0P CG C16 C 0 1 N N N -3.044 1.986 -5.557 -0.864 -0.313 0.838 CG F0P 20 F0P ND N4 N 0 1 N N N -3.682 1.936 -6.900 -1.569 0.860 0.305 ND F0P 21 F0P CE C17 C 0 1 N N N -4.703 0.874 -7.116 -2.940 0.514 -0.095 CE F0P 22 F0P OXT O2 O 0 1 N N N -5.276 2.959 -1.777 0.731 -5.722 -0.064 OXT F0P 23 F0P C1 C18 C 0 1 N N N -3.775 2.758 -4.458 -0.705 -1.358 -0.268 C1 F0P 24 F0P "C1'" C19 C 0 1 N N R 0.666 2.726 -8.690 2.681 1.800 0.115 "C1'" F0P 25 F0P C2 C20 C 0 1 Y N N 4.995 1.652 -8.691 6.963 1.837 1.461 C2 F0P 26 F0P "C2'" C21 C 0 1 N N R -0.252 3.817 -9.201 2.652 2.691 -1.147 "C2'" F0P 27 F0P "C3'" C22 C 0 1 N N S -1.344 3.827 -8.143 1.146 2.907 -1.419 "C3'" F0P 28 F0P "C4'" C23 C 0 1 N N R -1.355 2.398 -7.598 0.444 2.121 -0.290 "C4'" F0P 29 F0P "C5'" C24 C 0 1 N N N -2.635 1.635 -7.895 -0.829 1.455 -0.816 "C5'" F0P 30 F0P N16 N5 N 0 1 N N N -6.077 -4.253 -8.064 -9.738 1.143 -0.089 N16 F0P 31 F0P N6 N6 N 0 1 N N N 5.090 0.399 -12.041 7.816 -1.434 0.298 N6 F0P 32 F0P N7 N7 N 0 1 Y N N 2.246 1.264 -11.620 4.860 -1.009 -0.430 N7 F0P 33 F0P N9 N8 N 0 1 Y N N 1.548 2.143 -9.725 3.773 0.827 0.030 N9 F0P 34 F0P O15 O3 O 0 1 N N N -8.324 -4.156 -8.495 -8.208 2.615 0.561 O15 F0P 35 F0P "O2'" O4 O 0 1 N N N 0.470 5.022 -9.172 3.299 3.939 -0.893 "O2'" F0P 36 F0P "O3'" O5 O 0 1 N N N -0.956 4.662 -7.057 0.818 4.296 -1.342 "O3'" F0P 37 F0P "O4'" O6 O 0 1 N N N -0.246 1.739 -8.203 1.405 1.123 0.118 "O4'" F0P 38 F0P H1 H1 H 0 1 N N N -9.543 -3.024 -6.600 -8.749 -1.159 -0.305 H1 F0P 39 F0P H2 H2 H 0 1 N N N 0.176 1.866 -11.368 2.827 -0.841 -0.988 H2 F0P 40 F0P H3 H3 H 0 1 N N N -8.280 0.768 -5.069 -4.710 -2.292 0.453 H3 F0P 41 F0P H4 H4 H 0 1 N N N -10.012 -0.986 -5.271 -6.999 -2.885 -0.226 H4 F0P 42 F0P H5 H5 H 0 1 N N N -5.631 -1.526 -7.556 -5.885 1.776 0.951 H5 F0P 43 F0P H6 H6 H 0 1 N N N -5.437 0.815 -5.102 -3.777 0.976 1.835 H6 F0P 44 F0P H7 H7 H 0 1 N N N -6.406 1.826 -6.227 -3.289 -0.723 1.634 H7 F0P 45 F0P H8 H8 H 0 1 N N N -1.646 2.269 -0.659 -1.377 -4.621 -0.637 H8 F0P 46 F0P H9 H9 H 0 1 N N N -1.659 1.586 -2.143 -1.514 -3.352 -1.703 H9 F0P 47 F0P H11 H11 H 0 1 N N N -2.797 4.213 -1.494 0.868 -3.023 -1.682 H11 F0P 48 F0P H12 H12 H 0 1 N N N -4.877 1.281 -0.429 3.068 -5.233 0.083 H12 F0P 49 F0P H13 H13 H 0 1 N N N -1.803 3.233 -3.841 -0.490 -3.048 1.051 H13 F0P 50 F0P H14 H14 H 0 1 N N N -2.999 4.561 -3.656 1.034 -2.204 0.683 H14 F0P 51 F0P H15 H15 H 0 1 N N N -2.926 0.949 -5.209 0.119 -0.013 1.199 H15 F0P 52 F0P H16 H16 H 0 1 N N N -2.053 2.446 -5.680 -1.439 -0.739 1.661 H16 F0P 53 F0P H18 H18 H 0 1 N N N -5.123 1.004 -8.124 -2.915 -0.329 -0.786 H18 F0P 54 F0P H19 H19 H 0 1 N N N -4.199 -0.102 -7.052 -3.403 1.371 -0.584 H19 F0P 55 F0P H20 H20 H 0 1 N N N -4.436 3.500 -4.930 -0.170 -0.918 -1.110 H20 F0P 56 F0P H21 H21 H 0 1 N N N -4.379 2.049 -3.872 -1.689 -1.693 -0.596 H21 F0P 57 F0P H22 H22 H 0 1 N N N 1.276 3.124 -7.866 2.788 2.413 1.010 H22 F0P 58 F0P H23 H23 H 0 1 N N N 5.673 1.784 -7.861 7.458 2.651 1.970 H23 F0P 59 F0P H24 H24 H 0 1 N N N -0.656 3.574 -10.195 3.124 2.180 -1.986 H24 F0P 60 F0P H25 H25 H 0 1 N N N -2.319 4.101 -8.571 0.872 2.503 -2.393 H25 F0P 61 F0P H26 H26 H 0 1 N N N -1.216 2.440 -6.508 0.208 2.784 0.543 H26 F0P 62 F0P H27 H27 H 0 1 N N N -2.998 1.919 -8.894 -0.562 0.676 -1.530 H27 F0P 63 F0P H28 H28 H 0 1 N N N -2.422 0.556 -7.875 -1.453 2.201 -1.309 H28 F0P 64 F0P H29 H29 H 0 1 N N N -5.959 -5.089 -8.600 -9.956 0.226 -0.319 H29 F0P 65 F0P H30 H30 H 0 1 N N N -5.290 -3.836 -7.609 -10.426 1.827 -0.119 H30 F0P 66 F0P H31 H31 H 0 1 N N N 6.061 0.185 -11.940 7.395 -2.179 -0.157 H31 F0P 67 F0P H32 H32 H 0 1 N N N 4.583 -0.439 -12.242 8.748 -1.490 0.562 H32 F0P 68 F0P H33 H33 H 0 1 N N N -0.080 5.729 -9.488 3.310 4.538 -1.653 H33 F0P 69 F0P H34 H34 H 0 1 N N N -1.641 4.665 -6.399 1.278 4.846 -1.990 H34 F0P 70 # 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 F0P N6 C6 SING N N 1 F0P N7 C8 DOUB Y N 2 F0P N7 C5 SING Y N 3 F0P C8 N9 SING Y N 4 F0P C6 C5 DOUB Y N 5 F0P C6 N1 SING Y N 6 F0P C5 C4 SING Y N 7 F0P N1 C2 DOUB Y N 8 F0P N9 C4 SING Y N 9 F0P N9 "C1'" SING N N 10 F0P C4 N3 DOUB Y N 11 F0P "C2'" "O2'" SING N N 12 F0P "C2'" "C1'" SING N N 13 F0P "C2'" "C3'" SING N N 14 F0P C2 N3 SING Y N 15 F0P "C1'" "O4'" SING N N 16 F0P O15 C14 DOUB N N 17 F0P "O4'" "C4'" SING N N 18 F0P "C3'" "C4'" SING N N 19 F0P "C3'" "O3'" SING N N 20 F0P N16 C14 SING N N 21 F0P C14 C12 SING N N 22 F0P "C5'" "C4'" SING N N 23 F0P "C5'" ND SING N N 24 F0P C12 C13 DOUB Y N 25 F0P C12 C11 SING Y N 26 F0P CE ND SING N N 27 F0P CE C3 SING N N 28 F0P C13 C7 SING Y N 29 F0P ND CG SING N N 30 F0P C11 C10 DOUB Y N 31 F0P C7 C3 SING N N 32 F0P C7 C9 DOUB Y N 33 F0P C10 C9 SING Y N 34 F0P CG C1 SING N N 35 F0P C1 CB SING N N 36 F0P CB CA SING N N 37 F0P CA N SING N N 38 F0P CA C SING N N 39 F0P OXT C DOUB N N 40 F0P C O SING N N 41 F0P C11 H1 SING N N 42 F0P C8 H2 SING N N 43 F0P C9 H3 SING N N 44 F0P C10 H4 SING N N 45 F0P C13 H5 SING N N 46 F0P C3 H6 SING N N 47 F0P C3 H7 SING N N 48 F0P N H8 SING N N 49 F0P N H9 SING N N 50 F0P CA H11 SING N N 51 F0P O H12 SING N N 52 F0P CB H13 SING N N 53 F0P CB H14 SING N N 54 F0P CG H15 SING N N 55 F0P CG H16 SING N N 56 F0P CE H18 SING N N 57 F0P CE H19 SING N N 58 F0P C1 H20 SING N N 59 F0P C1 H21 SING N N 60 F0P "C1'" H22 SING N N 61 F0P C2 H23 SING N N 62 F0P "C2'" H24 SING N N 63 F0P "C3'" H25 SING N N 64 F0P "C4'" H26 SING N N 65 F0P "C5'" H27 SING N N 66 F0P "C5'" H28 SING N N 67 F0P N16 H29 SING N N 68 F0P N16 H30 SING N N 69 F0P N6 H31 SING N N 70 F0P N6 H32 SING N N 71 F0P "O2'" H33 SING N N 72 F0P "O3'" H34 SING N N 73 # 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 F0P SMILES ACDLabs 12.01 "c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N" F0P InChI InChI 1.03 "InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1" F0P InChIKey InChI 1.03 HSCPXDPGPWYINM-NMNPZVDOSA-N F0P SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O" F0P SMILES CACTVS 3.385 "N[CH](CCCN(CCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" F0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)N)CCN(CCC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" F0P SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)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 F0P "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)" F0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic 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 F0P "Create component" 2018-02-23 RCSB F0P "Initial release" 2018-06-13 RCSB #