data_48E # _chem_comp.id 48E _chem_comp.name "5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N6 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2015-09-11 _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 458.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48E _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 4Y62 _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 48E OAG O1 O 0 1 N N N 18.207 24.372 7.030 6.340 -0.016 1.825 OAG 48E 1 48E CAB C1 C 0 1 N N N 17.674 23.675 7.891 6.204 -0.638 0.789 CAB 48E 2 48E NAA N1 N 0 1 N N N 18.242 23.672 9.170 7.052 -1.644 0.503 NAA 48E 3 48E CAC C2 C 0 1 N N N 17.696 22.909 10.201 6.915 -2.343 -0.641 CAC 48E 4 48E OAH O2 O 0 1 N N N 18.231 22.936 11.306 7.681 -3.253 -0.901 OAH 48E 5 48E CAE C3 C 0 1 N N N 16.575 22.128 9.951 5.871 -2.010 -1.538 CAE 48E 6 48E CAF C4 C 0 1 N N N 16.023 22.139 8.671 5.035 -0.997 -1.226 CAF 48E 7 48E NAD N2 N 0 1 N N N 16.585 22.921 7.627 5.206 -0.315 -0.052 NAD 48E 8 48E CAI C5 C 0 1 N N R 15.978 22.930 6.259 4.295 0.781 0.289 CAI 48E 9 48E OAL O3 O 0 1 N N N 14.688 22.251 6.192 2.922 0.342 0.196 OAL 48E 10 48E CAK C6 C 0 1 N N R 16.872 22.244 5.236 4.418 1.924 -0.743 CAK 48E 11 48E OAN O4 O 0 1 N N N 16.709 22.845 3.943 5.270 2.958 -0.247 OAN 48E 12 48E CAJ C7 C 0 1 N N S 16.345 20.858 5.249 2.972 2.443 -0.903 CAJ 48E 13 48E OAO O5 O 0 1 N N N 16.644 20.185 4.021 2.886 3.814 -0.509 OAO 48E 14 48E CAM C8 C 0 1 N N R 14.850 21.038 5.409 2.145 1.551 0.054 CAM 48E 15 48E CAP C9 C 0 1 N N N 14.299 19.749 6.033 0.778 1.238 -0.557 CAP 48E 16 48E NAQ N3 N 0 1 N N N 12.858 19.799 6.341 -0.032 0.495 0.412 NAQ 48E 17 48E C C10 C 0 1 N N N 12.386 20.127 7.559 -1.282 0.110 0.090 C 48E 18 48E O O6 O 0 1 N N N 13.105 20.445 8.502 -1.737 0.377 -1.001 O 48E 19 48E CA C11 C 0 1 N N R 10.861 20.042 7.740 -2.115 -0.654 1.087 CA 48E 20 48E CB C12 C 0 1 N N N 10.537 18.618 8.230 -2.302 0.191 2.349 CB 48E 21 48E OG O7 O 0 1 N N N 9.205 18.542 8.751 -2.991 -0.577 3.338 OG 48E 22 48E N N4 N 0 1 Y N N 10.387 21.084 8.715 -3.424 -0.954 0.502 N 48E 23 48E CAY C13 C 0 1 Y N N 10.488 21.103 10.047 -4.496 -0.130 0.500 CAY 48E 24 48E NAX N5 N 0 1 Y N N 9.809 22.106 8.348 -3.746 -2.044 -0.101 NAX 48E 25 48E NAZ N6 N 0 1 Y N N 9.507 22.823 9.288 -4.968 -1.994 -0.499 NAZ 48E 26 48E CBA C14 C 0 1 Y N N 9.913 22.238 10.402 -5.490 -0.807 -0.146 CBA 48E 27 48E CBB C15 C 0 1 Y N N 9.753 22.732 11.635 -6.870 -0.326 -0.408 CBB 48E 28 48E CBF C16 C 0 1 Y N N 10.142 24.044 11.921 -7.777 -1.140 -1.084 CBF 48E 29 48E CBD C17 C 0 1 Y N N 9.971 24.571 13.203 -9.059 -0.688 -1.325 CBD 48E 30 48E CBC C18 C 0 1 Y N N 9.405 23.788 14.210 -9.444 0.569 -0.897 CBC 48E 31 48E CBE C19 C 0 1 Y N N 9.011 22.479 13.931 -8.547 1.381 -0.226 CBE 48E 32 48E CBG C20 C 0 1 Y N N 9.185 21.958 12.648 -7.265 0.937 0.026 CBG 48E 33 48E H1 H1 H 0 1 N N N 19.054 24.227 9.348 7.765 -1.866 1.123 H1 48E 34 48E H2 H2 H 0 1 N N N 16.139 21.524 10.733 5.746 -2.559 -2.460 H2 48E 35 48E H3 H3 H 0 1 N N N 15.148 21.539 8.469 4.233 -0.729 -1.898 H3 48E 36 48E H4 H4 H 0 1 N N N 15.845 23.976 5.947 4.508 1.152 1.292 H4 48E 37 48E H5 H5 H 0 1 N N N 17.921 22.269 5.566 4.794 1.541 -1.692 H5 48E 38 48E H6 H6 H 0 1 N N N 17.053 23.730 3.959 5.335 3.727 -0.829 H6 48E 39 48E H7 H7 H 0 1 N N N 16.748 20.305 6.110 2.632 2.318 -1.931 H7 48E 40 48E H8 H8 H 0 1 N N N 16.298 19.301 4.052 3.433 4.410 -1.038 H8 48E 41 48E H9 H9 H 0 1 N N N 14.397 21.172 4.416 2.025 2.042 1.020 H9 48E 42 48E H10 H10 H 0 1 N N N 14.474 18.922 5.329 0.273 2.169 -0.814 H10 48E 43 48E H11 H11 H 0 1 N N N 14.846 19.556 6.968 0.911 0.636 -1.456 H11 48E 44 48E H12 H12 H 0 1 N N N 12.205 19.581 5.616 0.333 0.282 1.286 H12 48E 45 48E H13 H13 H 0 1 N N N 10.375 20.204 6.766 -1.610 -1.585 1.345 H13 48E 46 48E H14 H14 H 0 1 N N N 10.634 17.918 7.387 -1.327 0.488 2.735 H14 48E 47 48E H15 H15 H 0 1 N N N 11.249 18.340 9.021 -2.884 1.080 2.108 H15 48E 48 48E H16 H16 H 0 1 N N N 9.030 17.656 9.046 -3.145 -0.103 4.167 H16 48E 49 48E H17 H17 H 0 1 N N N 10.938 20.359 10.688 -4.554 0.862 0.923 H17 48E 50 48E H18 H18 H 0 1 N N N 10.578 24.655 11.144 -7.477 -2.122 -1.419 H18 48E 51 48E H19 H19 H 0 1 N N N 10.277 25.585 13.415 -9.762 -1.318 -1.849 H19 48E 52 48E H20 H20 H 0 1 N N N 9.272 24.194 15.202 -10.448 0.919 -1.088 H20 48E 53 48E H21 H21 H 0 1 N N N 8.572 21.870 14.707 -8.853 2.362 0.106 H21 48E 54 48E H22 H22 H 0 1 N N N 8.877 20.945 12.437 -6.568 1.570 0.555 H22 48E 55 # 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 48E OAN CAK SING N N 1 48E OAO CAJ SING N N 2 48E CAK CAJ SING N N 3 48E CAK CAI SING N N 4 48E CAJ CAM SING N N 5 48E CAM CAP SING N N 6 48E CAM OAL SING N N 7 48E CAP NAQ SING N N 8 48E OAL CAI SING N N 9 48E CAI NAD SING N N 10 48E NAQ C SING N N 11 48E OAG CAB DOUB N N 12 48E C CA SING N N 13 48E C O DOUB N N 14 48E NAD CAB SING N N 15 48E NAD CAF SING N N 16 48E CA CB SING N N 17 48E CA N SING N N 18 48E CAB NAA SING N N 19 48E CB OG SING N N 20 48E NAX N SING Y N 21 48E NAX NAZ DOUB Y N 22 48E CAF CAE DOUB N N 23 48E N CAY SING Y N 24 48E NAA CAC SING N N 25 48E NAZ CBA SING Y N 26 48E CAE CAC SING N N 27 48E CAY CBA DOUB Y N 28 48E CAC OAH DOUB N N 29 48E CBA CBB SING N N 30 48E CBB CBF DOUB Y N 31 48E CBB CBG SING Y N 32 48E CBF CBD SING Y N 33 48E CBG CBE DOUB Y N 34 48E CBD CBC DOUB Y N 35 48E CBE CBC SING Y N 36 48E NAA H1 SING N N 37 48E CAE H2 SING N N 38 48E CAF H3 SING N N 39 48E CAI H4 SING N N 40 48E CAK H5 SING N N 41 48E OAN H6 SING N N 42 48E CAJ H7 SING N N 43 48E OAO H8 SING N N 44 48E CAM H9 SING N N 45 48E CAP H10 SING N N 46 48E CAP H11 SING N N 47 48E NAQ H12 SING N N 48 48E CA H13 SING N N 49 48E CB H14 SING N N 50 48E CB H15 SING N N 51 48E OG H16 SING N N 52 48E CAY H17 SING N N 53 48E CBF H18 SING N N 54 48E CBD H19 SING N N 55 48E CBC H20 SING N N 56 48E CBE H21 SING N N 57 48E CBG H22 SING N N 58 # 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 48E SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)CO" 48E InChI InChI 1.03 "InChI=1S/C20H22N6O7/c27-10-13(26-9-12(23-24-26)11-4-2-1-3-5-11)18(31)21-8-14-16(29)17(30)19(33-14)25-7-6-15(28)22-20(25)32/h1-7,9,13-14,16-17,19,27,29-30H,8,10H2,(H,21,31)(H,22,28,32)/t13-,14-,16-,17-,19-/m1/s1" 48E InChIKey InChI 1.03 FHKBVNPNDGIXHL-RKVZRBGQSA-N 48E SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](n1cc(nn1)c2ccccc2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O" 48E SMILES CACTVS 3.385 "OC[CH](n1cc(nn1)c2ccccc2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O" 48E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cn(nn2)[C@H](CO)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O" 48E SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cn(nn2)C(CO)C(=O)NCC3C(C(C(O3)N4C=CC(=O)NC4=O)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 48E "SYSTEMATIC NAME" ACDLabs 12.01 "5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine" 48E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-N-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-oxidanyl-2-(4-phenyl-1,2,3-triazol-1-yl)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 48E "Create component" 2015-02-12 EBI 48E "Initial release" 2015-09-16 RCSB #