data_6D3 # _chem_comp.id 6D3 _chem_comp.name "(2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H33 N11 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-16 _chem_comp.pdbx_modified_date 2017-03-10 _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 563.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6D3 _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 5IS9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6D3 O1 O O 0 1 N N N 55.111 34.345 136.221 -1.026 -4.590 -0.304 O1 6D3 1 6D3 C1 C C 0 1 N N N 53.889 34.625 136.236 -0.233 -3.835 0.206 C1 6D3 2 6D3 C2 CA C 0 1 N N S 53.409 35.728 135.331 0.503 -2.831 -0.643 C2 6D3 3 6D3 N1 N N 0 1 N N N 54.387 36.729 135.298 0.469 -3.258 -2.048 N1 6D3 4 6D3 C3 CB C 0 1 N N N 53.209 35.182 133.915 -0.167 -1.462 -0.510 C3 6D3 5 6D3 C4 CG C 0 1 N N N 51.717 34.848 133.615 0.652 -0.417 -1.270 C4 6D3 6 6D3 N2 NL N 0 1 N N N 51.472 34.417 132.284 0.100 0.920 -1.013 N2 6D3 7 6D3 C5 C5* C 0 1 N N N 51.712 35.427 131.309 1.081 1.965 -1.336 C5 6D3 8 6D3 C6 C4* C 0 1 N N R 50.857 36.677 131.440 2.055 2.129 -0.167 C6 6D3 9 6D3 O2 O4* O 0 1 N N N 51.224 37.573 130.356 2.829 0.929 -0.004 O2 6D3 10 6D3 C7 C1* C 0 1 N N R 50.022 38.198 129.891 4.142 1.331 0.441 C7 6D3 11 6D3 C8 C2* C 0 1 N N R 48.965 37.175 130.059 4.435 2.601 -0.398 C8 6D3 12 6D3 O3 O2* O 0 1 N N N 47.705 37.795 130.242 5.378 3.445 0.266 O3 6D3 13 6D3 C9 C3* C 0 1 N N S 49.394 36.444 131.291 3.040 3.277 -0.463 C9 6D3 14 6D3 O4 O3* O 0 1 N N N 48.718 36.998 132.416 2.933 4.300 0.528 O4 6D3 15 6D3 N3 N9 N 0 1 Y N N 50.249 38.603 128.552 5.126 0.285 0.153 N3 6D3 16 6D3 C10 C8 C 0 1 Y N N 50.396 37.817 127.481 4.984 -0.731 -0.745 C10 6D3 17 6D3 N4 N7 N 0 1 Y N N 50.616 38.560 126.385 6.050 -1.477 -0.745 N4 6D3 18 6D3 C11 C5 C 0 1 Y N N 50.623 39.865 126.767 6.942 -0.989 0.150 C11 6D3 19 6D3 C12 C6 C 0 1 Y N N 50.808 41.098 126.090 8.229 -1.366 0.569 C12 6D3 20 6D3 N5 N6 N 0 1 N N N 51.041 41.118 124.717 8.853 -2.476 0.026 N5 6D3 21 6D3 C13 C4 C 0 1 Y N N 50.395 39.900 128.158 6.362 0.151 0.733 C13 6D3 22 6D3 N6 N3 N 0 1 Y N N 50.363 41.105 128.785 7.043 0.822 1.656 N6 6D3 23 6D3 C14 C2 C 0 1 Y N N 50.538 42.239 128.110 8.245 0.428 2.020 C14 6D3 24 6D3 N7 N1 N 0 1 Y N N 50.756 42.247 126.809 8.833 -0.633 1.498 N7 6D3 25 6D3 O5 OXT O 0 1 N N N 53.052 34.035 136.968 -0.011 -3.887 1.528 O5 6D3 26 6D3 C15 CL1 C 0 1 N N N 52.309 33.263 131.986 -1.151 1.125 -1.755 C15 6D3 27 6D3 C16 CL2 C 0 1 N N N 51.629 32.328 130.969 -2.332 0.656 -0.903 C16 6D3 28 6D3 C17 CL3 C 0 1 N N N 52.612 31.425 130.217 -3.641 0.969 -1.630 C17 6D3 29 6D3 N8 NL4 N 0 1 Y N N 52.167 30.007 130.194 -4.772 0.521 -0.813 N8 6D3 30 6D3 C18 CL5 C 0 1 Y N N 52.305 29.159 129.145 -5.816 1.285 -0.417 C18 6D3 31 6D3 C19 CL6 C 0 1 Y N N 51.735 27.887 129.543 -6.620 0.476 0.312 C19 6D3 32 6D3 N9 NL61 N 0 1 Y N N 51.307 28.073 130.819 -6.036 -0.728 0.326 N9 6D3 33 6D3 N10 NL41 N 0 1 Y N N 51.568 29.325 131.164 -4.946 -0.669 -0.354 N10 6D3 34 6D3 C20 CL7 C 0 1 N N N 51.669 26.596 128.701 -7.918 0.857 0.977 C20 6D3 35 6D3 C21 CL8 C 0 1 N N S 50.375 26.316 127.974 -9.028 -0.085 0.506 C21 6D3 36 6D3 N11 NL8 N 0 1 N N N 50.322 26.964 126.703 -9.257 0.109 -0.932 N11 6D3 37 6D3 C22 CL9 C 0 1 N N N 49.207 26.743 128.878 -10.296 0.216 1.262 C22 6D3 38 6D3 O6 OL91 O 0 1 N N N 48.237 27.400 128.376 -11.161 0.887 0.749 O6 6D3 39 6D3 O7 OL92 O 0 1 N N N 49.267 26.398 130.127 -10.466 -0.261 2.505 O7 6D3 40 6D3 H1 HA H 0 1 N N N 52.453 36.121 135.706 1.539 -2.763 -0.309 H1 6D3 41 6D3 H2 H H 0 1 N N N 54.524 37.092 136.220 0.962 -4.129 -2.174 H2 6D3 42 6D3 H3 H2 H 0 1 N N N 55.246 36.345 134.960 -0.481 -3.329 -2.381 H3 6D3 43 6D3 H5 HB2 H 0 1 N N N 53.806 34.265 133.802 -1.173 -1.508 -0.925 H5 6D3 44 6D3 H6 HB3 H 0 1 N N N 53.555 35.936 133.193 -0.221 -1.185 0.543 H6 6D3 45 6D3 H7 HG2 H 0 1 N N N 51.117 35.751 133.801 1.689 -0.453 -0.935 H7 6D3 46 6D3 H8 HG3 H 0 1 N N N 51.398 34.049 134.300 0.609 -0.629 -2.339 H8 6D3 47 6D3 H10 H5*2 H 0 1 N N N 51.526 34.991 130.316 1.633 1.682 -2.232 H10 6D3 48 6D3 H11 H5*1 H 0 1 N N N 52.767 35.728 131.385 0.562 2.908 -1.511 H11 6D3 49 6D3 H12 H4*1 H 0 1 N N N 51.059 37.154 132.411 1.503 2.341 0.748 H12 6D3 50 6D3 H13 H1*1 H 0 1 N N N 49.786 39.071 130.517 4.132 1.568 1.505 H13 6D3 51 6D3 H14 H2*1 H 0 1 N N N 48.953 36.491 129.197 4.787 2.336 -1.395 H14 6D3 52 6D3 H15 H2*2 H 0 1 N N N 47.036 37.129 130.348 5.593 4.253 -0.220 H15 6D3 53 6D3 H16 H3*1 H 0 1 N N N 49.186 35.369 131.188 2.860 3.686 -1.457 H16 6D3 54 6D3 H17 H3*2 H 0 1 N N N 48.985 36.539 133.204 3.572 5.018 0.422 H17 6D3 55 6D3 H18 H81 H 0 1 N N N 50.345 36.738 127.495 4.114 -0.893 -1.365 H18 6D3 56 6D3 H19 H62 H 0 1 N N N 51.150 42.064 124.411 8.402 -3.003 -0.652 H19 6D3 57 6D3 H20 H61 H 0 1 N N N 51.874 40.604 124.513 9.742 -2.726 0.324 H20 6D3 58 6D3 H21 H21 H 0 1 N N N 50.500 43.178 128.642 8.772 0.997 2.773 H21 6D3 59 6D3 H22 H3 H 0 1 N N N 53.494 33.370 137.483 -0.510 -4.545 2.032 H22 6D3 60 6D3 H23 HL12 H 0 1 N N N 52.496 32.706 132.916 -1.267 2.183 -1.987 H23 6D3 61 6D3 H24 HL11 H 0 1 N N N 53.265 33.612 131.569 -1.122 0.551 -2.682 H24 6D3 62 6D3 H25 HL22 H 0 1 N N N 51.091 32.945 130.234 -2.256 -0.418 -0.736 H25 6D3 63 6D3 H26 HL21 H 0 1 N N N 50.912 31.690 131.507 -2.316 1.175 0.056 H26 6D3 64 6D3 H27 HL31 H 0 1 N N N 53.593 31.480 130.711 -3.717 2.043 -1.796 H27 6D3 65 6D3 H28 HL32 H 0 1 N N N 52.702 31.785 129.181 -3.657 0.450 -2.588 H28 6D3 66 6D3 H29 HL51 H 0 1 N N N 52.756 29.389 128.191 -5.976 2.330 -0.638 H29 6D3 67 6D3 H30 HL72 H 0 1 N N N 51.860 25.749 129.377 -7.808 0.777 2.059 H30 6D3 68 6D3 H31 HL71 H 0 1 N N N 52.468 26.651 127.947 -8.175 1.882 0.713 H31 6D3 69 6D3 H32 HL81 H 0 1 N N N 50.299 25.229 127.825 -8.731 -1.117 0.691 H32 6D3 70 6D3 H33 HL83 H 0 1 N N N 49.452 26.753 126.257 -9.941 -0.546 -1.281 H33 6D3 71 6D3 H34 HL82 H 0 1 N N N 50.401 27.953 126.830 -9.533 1.059 -1.129 H34 6D3 72 6D3 H36 H4 H 0 1 N N N 48.492 26.710 130.580 -11.296 -0.041 2.950 H36 6D3 73 # 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 6D3 N5 C12 SING N N 1 6D3 C12 C11 DOUB Y N 2 6D3 C12 N7 SING Y N 3 6D3 N4 C11 SING Y N 4 6D3 N4 C10 DOUB Y N 5 6D3 N11 C21 SING N N 6 6D3 C11 C13 SING Y N 7 6D3 N7 C14 DOUB Y N 8 6D3 C10 N3 SING Y N 9 6D3 C21 C20 SING N N 10 6D3 C21 C22 SING N N 11 6D3 C14 N6 SING Y N 12 6D3 C13 N3 SING Y N 13 6D3 C13 N6 DOUB Y N 14 6D3 O6 C22 DOUB N N 15 6D3 N3 C7 SING N N 16 6D3 C20 C19 SING N N 17 6D3 C22 O7 SING N N 18 6D3 C18 C19 DOUB Y N 19 6D3 C18 N8 SING Y N 20 6D3 C19 N9 SING Y N 21 6D3 C7 C8 SING N N 22 6D3 C7 O2 SING N N 23 6D3 C8 O3 SING N N 24 6D3 C8 C9 SING N N 25 6D3 N8 C17 SING N N 26 6D3 N8 N10 SING Y N 27 6D3 C17 C16 SING N N 28 6D3 O2 C6 SING N N 29 6D3 N9 N10 DOUB Y N 30 6D3 C16 C15 SING N N 31 6D3 C9 C6 SING N N 32 6D3 C9 O4 SING N N 33 6D3 C5 C6 SING N N 34 6D3 C5 N2 SING N N 35 6D3 C15 N2 SING N N 36 6D3 N2 C4 SING N N 37 6D3 C4 C3 SING N N 38 6D3 C3 C2 SING N N 39 6D3 N1 C2 SING N N 40 6D3 C2 C1 SING N N 41 6D3 O1 C1 DOUB N N 42 6D3 C1 O5 SING N N 43 6D3 C2 H1 SING N N 44 6D3 N1 H2 SING N N 45 6D3 N1 H3 SING N N 46 6D3 C3 H5 SING N N 47 6D3 C3 H6 SING N N 48 6D3 C4 H7 SING N N 49 6D3 C4 H8 SING N N 50 6D3 C5 H10 SING N N 51 6D3 C5 H11 SING N N 52 6D3 C6 H12 SING N N 53 6D3 C7 H13 SING N N 54 6D3 C8 H14 SING N N 55 6D3 O3 H15 SING N N 56 6D3 C9 H16 SING N N 57 6D3 O4 H17 SING N N 58 6D3 C10 H18 SING N N 59 6D3 N5 H19 SING N N 60 6D3 N5 H20 SING N N 61 6D3 C14 H21 SING N N 62 6D3 O5 H22 SING N N 63 6D3 C15 H23 SING N N 64 6D3 C15 H24 SING N N 65 6D3 C16 H25 SING N N 66 6D3 C16 H26 SING N N 67 6D3 C17 H27 SING N N 68 6D3 C17 H28 SING N N 69 6D3 C18 H29 SING N N 70 6D3 C20 H30 SING N N 71 6D3 C20 H31 SING N N 72 6D3 C21 H32 SING N N 73 6D3 N11 H33 SING N N 74 6D3 N11 H34 SING N N 75 6D3 O7 H36 SING N N 76 # 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 6D3 SMILES ACDLabs 12.01 "O=C(O)C(N)CCN(CC1OC(C(O)C1O)n2cnc3c2ncnc3N)CCCn4nnc(c4)CC(C(O)=O)N" 6D3 InChI InChI 1.03 "InChI=1S/C22H33N11O7/c23-12(21(36)37)2-5-31(3-1-4-32-7-11(29-30-32)6-13(24)22(38)39)8-14-16(34)17(35)20(40-14)33-10-28-15-18(25)26-9-27-19(15)33/h7,9-10,12-14,16-17,20,34-35H,1-6,8,23-24H2,(H,36,37)(H,38,39)(H2,25,26,27)/t12-,13-,14+,16+,17+,20+/m0/s1" 6D3 InChIKey InChI 1.03 ADSMXCDKXYTNGH-WPWKUSFZSA-N 6D3 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O" 6D3 SMILES CACTVS 3.385 "N[CH](CCN(CCCn1cc(C[CH](N)C(O)=O)nn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" 6D3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(nnn1CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C[C@@H](C(=O)O)N" 6D3 SMILES "OpenEye OEToolkits" 2.0.4 "c1c(nnn1CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC(C(=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 6D3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)" 6D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]propyl]amino]-2-azanyl-butanoic 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 6D3 "Create component" 2016-03-16 EBI 6D3 "Initial release" 2017-03-15 RCSB #