data_38V # _chem_comp.id 38V _chem_comp.name "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N10 O19 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-09 _chem_comp.pdbx_modified_date 2014-09-05 _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 850.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38V _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 4TY0 _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 38V C21 C1 C 0 1 N N R 89.088 44.241 -8.690 1.065 3.081 0.135 C21 38V 1 38V C26 C2 C 0 1 Y N N 90.466 48.117 -6.331 1.047 7.930 0.825 C26 38V 2 38V N01 N1 N 0 1 N N N 91.543 47.227 -1.533 -10.837 -2.656 3.534 N01 38V 3 38V C02 C3 C 0 1 N N N 91.665 46.292 -2.623 -10.457 -1.885 2.468 C02 38V 4 38V N03 N2 N 0 1 N N N 90.929 45.139 -2.600 -9.239 -2.103 1.906 N03 38V 5 38V C04 C4 C 0 1 Y N N 91.039 44.281 -3.629 -8.822 -1.353 0.837 C04 38V 6 38V C05 C5 C 0 1 Y N N 91.905 44.561 -4.690 -9.665 -0.367 0.338 C05 38V 7 38V N06 N3 N 0 1 Y N N 91.827 43.527 -5.564 -9.027 0.224 -0.699 N06 38V 8 38V C07 C6 C 0 1 Y N N 90.925 42.623 -5.068 -7.864 -0.339 -0.862 C07 38V 9 38V N08 N4 N 0 1 Y N N 90.475 43.062 -3.884 -7.698 -1.321 0.070 N08 38V 10 38V C09 C7 C 0 1 N N R 89.428 42.469 -3.055 -6.523 -2.184 0.219 C09 38V 11 38V O10 O1 O 0 1 N N N 89.905 41.087 -2.997 -5.358 -1.549 -0.352 O10 38V 12 38V C11 C8 C 0 1 N N R 88.710 40.244 -3.062 -4.425 -2.623 -0.604 C11 38V 13 38V C12 C9 C 0 1 N N N 88.740 39.351 -4.366 -3.388 -2.195 -1.644 C12 38V 14 38V O13 O2 O 0 1 N N N 88.777 40.210 -5.533 -2.570 -1.156 -1.101 O13 38V 15 38V P14 P1 P 0 1 N N N 88.627 39.631 -6.949 -1.371 -0.465 -1.923 P14 38V 16 38V O15 O3 O 0 1 N N N 87.188 39.154 -7.129 -1.974 0.332 -3.185 O15 38V 17 38V O16 O4 O 0 1 N N N 89.491 38.483 -7.137 -0.434 -1.507 -2.400 O16 38V 18 38V O17 O5 O 0 1 N N N 88.924 40.767 -8.050 -0.586 0.564 -0.965 O17 38V 19 38V C18 C10 C 0 1 N N S 88.615 42.125 -7.828 0.595 1.258 -1.369 C18 38V 20 38V C19 C11 C 0 1 N N R 89.708 42.902 -8.406 0.398 2.788 -1.233 C19 38V 21 38V O20 O6 O 0 1 N N N 90.035 42.327 -9.665 -0.991 3.122 -1.206 O20 38V 22 38V N22 N5 N 0 1 Y N N 89.140 45.099 -7.607 1.506 4.476 0.205 N22 38V 23 38V C23 C12 C 0 1 Y N N 88.564 45.060 -6.384 2.755 4.942 -0.080 C23 38V 24 38V N24 N6 N 0 1 Y N N 88.948 46.176 -5.707 2.797 6.232 0.091 N24 38V 25 38V C25 C13 C 0 1 Y N N 89.789 46.907 -6.510 1.582 6.673 0.495 C25 38V 26 38V N27 N7 N 0 1 N N N 90.331 48.830 -5.063 1.830 9.070 0.769 N27 38V 27 38V N28 N8 N 0 1 Y N N 91.233 48.600 -7.341 -0.230 7.999 1.188 N28 38V 28 38V C29 C14 C 0 1 Y N N 91.361 47.934 -8.503 -0.984 6.917 1.244 C29 38V 29 38V N30 N9 N 0 1 Y N N 90.697 46.762 -8.709 -0.525 5.720 0.948 N30 38V 30 38V C31 C15 C 0 1 Y N N 89.923 46.237 -7.721 0.738 5.553 0.571 C31 38V 31 38V O32 O7 O 0 1 N N N 87.700 43.955 -8.965 2.198 2.187 0.155 O32 38V 32 38V C33 C16 C 0 1 N N R 87.429 42.580 -8.667 1.761 0.941 -0.413 C33 38V 33 38V C34 C17 C 0 1 N N N 86.075 42.480 -7.986 2.909 0.292 -1.190 C34 38V 34 38V O35 O8 O 0 1 N N N 86.165 43.046 -6.672 3.944 -0.088 -0.281 O35 38V 35 38V P36 P2 P 0 1 N N N 84.826 43.534 -5.931 5.307 -0.802 -0.753 P36 38V 36 38V O37 O9 O 0 1 N N N 83.927 42.310 -5.715 4.983 -2.021 -1.528 O37 38V 37 38V O38 O10 O 0 1 N N N 85.212 44.153 -4.653 6.152 0.212 -1.676 O38 38V 38 38V C39 C18 C 0 1 N N N 84.034 44.845 -6.909 6.294 -1.257 0.711 C39 38V 39 38V P40 P3 P 0 1 N N N 82.192 44.918 -6.753 7.838 -2.065 0.175 P40 38V 40 38V O41 O11 O 0 1 N N N 81.729 46.345 -6.838 8.614 -1.133 -0.673 O41 38V 41 38V O42 O12 O 0 1 N N N 81.834 44.273 -5.455 7.486 -3.391 -0.667 O42 38V 42 38V O43 O13 O 0 1 N N N 81.635 44.044 -7.970 8.710 -2.466 1.468 O43 38V 43 38V P44 P4 P 0 1 N N N 80.662 42.783 -7.870 10.134 -3.188 1.677 P44 38V 44 38V O45 O14 O 0 1 N N N 79.253 43.182 -7.597 11.316 -2.121 1.439 O45 38V 45 38V O46 O15 O 0 1 N N N 81.149 41.819 -6.819 10.227 -3.767 3.176 O46 38V 46 38V O47 O16 O 0 1 N N N 80.741 42.193 -9.225 10.271 -4.299 0.709 O47 38V 47 38V C48 C19 C 0 1 N N S 87.487 41.151 -3.109 -5.293 -3.779 -1.150 C48 38V 48 38V O49 O17 O 0 1 N N N 86.876 41.271 -1.817 -4.817 -5.035 -0.663 O49 38V 49 38V C50 C20 C 0 1 N N R 88.044 42.430 -3.597 -6.704 -3.483 -0.597 C50 38V 50 38V O51 O18 O 0 1 N N N 87.316 43.577 -3.401 -7.144 -4.548 0.249 O51 38V 51 38V C52 C21 C 0 1 N N N 92.653 45.756 -4.681 -10.967 -0.179 0.986 C52 38V 52 38V O53 O19 O 0 1 N N N 93.434 46.046 -5.599 -11.744 0.674 0.586 O53 38V 53 38V N54 N10 N 0 1 N N N 92.499 46.584 -3.637 -11.287 -0.966 2.024 N54 38V 54 38V H1 H1 H 0 1 N N N 89.568 44.687 -9.574 0.380 2.854 0.952 H1 38V 55 38V H2 H2 H 0 1 N N N 92.073 48.075 -1.540 -10.240 -3.341 3.875 H2 38V 56 38V H3 H3 H 0 1 N N N 90.928 47.028 -0.770 -11.702 -2.516 3.950 H3 38V 57 38V H4 H4 H 0 1 N N N 90.321 44.938 -1.832 -8.660 -2.794 2.264 H4 38V 58 38V H5 H5 H 0 1 N N N 90.625 41.705 -5.552 -7.141 -0.068 -1.617 H5 38V 59 38V H6 H6 H 0 1 N N N 89.429 42.919 -2.051 -6.353 -2.414 1.270 H6 38V 60 38V H7 H7 H 0 1 N N N 88.652 39.588 -2.181 -3.933 -2.923 0.321 H7 38V 61 38V H8 H8 H 0 1 N N N 87.839 38.722 -4.401 -2.764 -3.049 -1.908 H8 38V 62 38V H9 H9 H 0 1 N N N 89.634 38.711 -4.352 -3.897 -1.828 -2.535 H9 38V 63 38V H10 H10 H 0 1 N N N 87.184 38.224 -7.321 -2.598 1.032 -2.947 H10 38V 64 38V H11 H11 H 0 1 N N N 88.460 42.359 -6.764 0.858 0.997 -2.394 H11 38V 65 38V H12 H12 H 0 1 N N N 90.571 42.985 -7.729 0.909 3.319 -2.037 H12 38V 66 38V H13 H13 H 0 1 N N N 90.432 41.474 -9.531 -1.167 4.057 -1.032 H13 38V 67 38V H14 H14 H 0 1 N N N 87.915 44.282 -6.011 3.586 4.332 -0.398 H14 38V 68 38V H15 H15 H 0 1 N N N 90.872 49.670 -5.093 2.759 9.007 0.499 H15 38V 69 38V H16 H16 H 0 1 N N N 89.370 49.058 -4.910 1.449 9.932 0.999 H16 38V 70 38V H17 H17 H 0 1 N N N 91.996 48.332 -9.280 -2.017 7.018 1.543 H17 38V 71 38V H18 H18 H 0 1 N N N 87.404 41.991 -9.596 1.424 0.271 0.378 H18 38V 72 38V H19 H19 H 0 1 N N N 85.326 43.031 -8.574 2.541 -0.591 -1.712 H19 38V 73 38V H20 H20 H 0 1 N N N 85.778 41.424 -7.912 3.305 1.004 -1.914 H20 38V 74 38V H21 H21 H 0 1 N N N 84.824 43.667 -3.935 6.399 1.034 -1.232 H21 38V 75 38V H22 H22 H 0 1 N N N 84.282 44.680 -7.968 6.533 -0.359 1.281 H22 38V 76 38V H23 H23 H 0 1 N N N 84.444 45.812 -6.582 5.722 -1.943 1.335 H23 38V 77 38V H24 H24 H 0 1 N N N 81.369 44.896 -4.909 6.977 -4.047 -0.172 H24 38V 78 38V H25 H25 H 0 1 N N N 78.712 42.972 -8.349 11.289 -1.363 2.040 H25 38V 79 38V H26 H26 H 0 1 N N N 81.417 41.007 -7.233 11.061 -4.216 3.372 H26 38V 80 38V H27 H27 H 0 1 N N N 86.768 40.753 -3.840 -5.298 -3.770 -2.240 H27 38V 81 38V H28 H28 H 0 1 N N N 86.535 40.426 -1.548 -5.325 -5.796 -0.975 H28 38V 82 38V H29 H29 H 0 1 N N N 88.158 42.307 -4.684 -7.410 -3.329 -1.413 H29 38V 83 38V H30 H30 H 0 1 N N N 87.789 44.318 -3.761 -7.216 -5.402 -0.199 H30 38V 84 # 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 38V O20 C19 SING N N 1 38V O47 P44 DOUB N N 2 38V O32 C21 SING N N 3 38V O32 C33 SING N N 4 38V N30 C29 DOUB Y N 5 38V N30 C31 SING Y N 6 38V C21 C19 SING N N 7 38V C21 N22 SING N N 8 38V C33 C34 SING N N 9 38V C33 C18 SING N N 10 38V C29 N28 SING Y N 11 38V C19 C18 SING N N 12 38V O17 C18 SING N N 13 38V O17 P14 SING N N 14 38V C34 O35 SING N N 15 38V O43 P44 SING N N 16 38V O43 P40 SING N N 17 38V P44 O45 SING N N 18 38V P44 O46 SING N N 19 38V C31 N22 SING Y N 20 38V C31 C25 DOUB Y N 21 38V N22 C23 SING Y N 22 38V N28 C26 DOUB Y N 23 38V O16 P14 DOUB N N 24 38V O15 P14 SING N N 25 38V P14 O13 SING N N 26 38V C39 P40 SING N N 27 38V C39 P36 SING N N 28 38V O41 P40 DOUB N N 29 38V P40 O42 SING N N 30 38V O35 P36 SING N N 31 38V C25 C26 SING Y N 32 38V C25 N24 SING Y N 33 38V C23 N24 DOUB Y N 34 38V C26 N27 SING N N 35 38V P36 O37 DOUB N N 36 38V P36 O38 SING N N 37 38V O53 C52 DOUB N N 38 38V N06 C07 DOUB Y N 39 38V N06 C05 SING Y N 40 38V O13 C12 SING N N 41 38V C07 N08 SING Y N 42 38V C05 C52 SING N N 43 38V C05 C04 DOUB Y N 44 38V C52 N54 SING N N 45 38V C12 C11 SING N N 46 38V N08 C04 SING Y N 47 38V N08 C09 SING N N 48 38V N54 C02 DOUB N N 49 38V C04 N03 SING N N 50 38V C50 O51 SING N N 51 38V C50 C48 SING N N 52 38V C50 C09 SING N N 53 38V C48 C11 SING N N 54 38V C48 O49 SING N N 55 38V C11 O10 SING N N 56 38V C09 O10 SING N N 57 38V C02 N03 SING N N 58 38V C02 N01 SING N N 59 38V C21 H1 SING N N 60 38V N01 H2 SING N N 61 38V N01 H3 SING N N 62 38V N03 H4 SING N N 63 38V C07 H5 SING N N 64 38V C09 H6 SING N N 65 38V C11 H7 SING N N 66 38V C12 H8 SING N N 67 38V C12 H9 SING N N 68 38V O15 H10 SING N N 69 38V C18 H11 SING N N 70 38V C19 H12 SING N N 71 38V O20 H13 SING N N 72 38V C23 H14 SING N N 73 38V N27 H15 SING N N 74 38V N27 H16 SING N N 75 38V C29 H17 SING N N 76 38V C33 H18 SING N N 77 38V C34 H19 SING N N 78 38V C34 H20 SING N N 79 38V O38 H21 SING N N 80 38V C39 H22 SING N N 81 38V C39 H23 SING N N 82 38V O42 H24 SING N N 83 38V O45 H25 SING N N 84 38V O46 H26 SING N N 85 38V C48 H27 SING N N 86 38V O49 H28 SING N N 87 38V C50 H29 SING N N 88 38V O51 H30 SING N N 89 # 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 38V InChI InChI 1.03 ;InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)20-13(34)14(8(48-20)2-45-51(36,37)6-52(38,39)50-53(40,41)42)49-54(43,44)46-1-7-11(32)12(33)19(47-7)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 ; 38V InChIKey InChI 1.03 QFHKDAVOJDVDDK-XPWFQUROSA-N 38V SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1" 38V SMILES CACTVS 3.385 "NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)c2N1" 38V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)O)N" 38V SMILES "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)O)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 38V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic 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 38V "Create component" 2014-07-09 RCSB 38V "Initial release" 2014-08-13 RCSB 38V "Modify descriptor" 2014-09-05 RCSB #