data_RBV # _chem_comp.id RBV _chem_comp.name "1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C8 H12 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Ribavirin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 244.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RBV _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 3SFU _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 RBV N1 N1 N 0 1 Y N N -45.454 0.395 -26.694 0.680 -0.508 -0.667 N1 RBV 1 RBV N2 N2 N 0 1 Y N N -44.661 1.473 -26.929 1.392 0.161 0.172 N2 RBV 2 RBV C3 C3 C 0 1 Y N N -43.433 1.025 -27.237 2.661 0.016 -0.142 C3 RBV 3 RBV N3 N3 N 0 1 N N N -41.852 2.986 -26.757 5.064 0.390 0.140 N3 RBV 4 RBV O3 O3 O 0 1 N N N -41.549 1.638 -28.599 3.618 1.327 1.540 O3 RBV 5 RBV N4 N4 N 0 1 Y N N -43.475 -0.339 -27.181 2.730 -0.780 -1.224 N4 RBV 6 RBV C5 C5 C 0 1 Y N N -44.743 -0.711 -26.842 1.505 -1.104 -1.548 C5 RBV 7 RBV C6 C6 C 0 1 N N N -42.218 1.880 -27.582 3.808 0.621 0.569 C6 RBV 8 RBV "C1'" "C1'" C 0 1 N N R -46.858 0.455 -26.331 -0.782 -0.610 -0.659 "C1'" RBV 9 RBV "C2'" "C2'" C 0 1 N N R -47.670 -0.754 -26.801 -1.287 -1.111 0.718 "C2'" RBV 10 RBV "O2'" "O2'" O 0 1 N N N -48.741 -0.351 -27.623 -1.286 -2.539 0.773 "O2'" RBV 11 RBV "C3'" "C3'" C 0 1 N N S -48.111 -1.473 -25.523 -2.732 -0.558 0.755 "C3'" RBV 12 RBV "O3'" "O3'" O 0 1 N N N -49.537 -1.513 -25.480 -3.664 -1.567 0.363 "O3'" RBV 13 RBV "C4'" "C4'" C 0 1 N N R -47.588 -0.626 -24.363 -2.722 0.594 -0.270 "C4'" RBV 14 RBV "O4'" "O4'" O 0 1 N N N -46.946 0.539 -24.924 -1.383 0.697 -0.783 "O4'" RBV 15 RBV "C5'" "C5'" C 0 1 N N N -46.607 -1.326 -23.455 -3.119 1.903 0.415 "C5'" RBV 16 RBV "O5'" "O5'" O 0 1 N N N -45.875 -0.403 -22.658 -3.220 2.940 -0.563 "O5'" RBV 17 RBV HN3 HN3 H 0 1 N N N -41.066 3.554 -27.002 5.216 -0.174 -0.635 HN3 RBV 18 RBV HN3A HN3A H 0 0 N N N -42.382 3.193 -25.934 5.817 0.787 0.606 HN3A RBV 19 RBV H5 H5 H 0 1 N N N -45.101 -1.722 -26.717 1.208 -1.735 -2.373 H5 RBV 20 RBV "H1'" "H1'" H 0 1 N N N -47.285 1.336 -26.832 -1.124 -1.269 -1.456 "H1'" RBV 21 RBV "H2'" "H2'" H 0 1 N N N -47.085 -1.439 -27.432 -0.689 -0.693 1.528 "H2'" RBV 22 RBV "HO2'" "HO2'" H 0 0 N N N -49.231 -1.115 -27.903 -1.594 -2.901 1.615 "HO2'" RBV 23 RBV "H3'" "H3'" H 0 1 N N N -47.729 -2.503 -25.476 -2.972 -0.183 1.750 "H3'" RBV 24 RBV "HO3'" "HO3'" H 0 0 N N N -49.818 -1.958 -24.689 -3.671 -2.343 0.941 "HO3'" RBV 25 RBV "H4'" "H4'" H 0 1 N N N -48.456 -0.383 -23.733 -3.414 0.373 -1.082 "H4'" RBV 26 RBV "H5'" "H5'" H 0 1 N N N -47.163 -2.003 -22.790 -4.082 1.776 0.910 "H5'" RBV 27 RBV "H5'A" "H5'A" H 0 0 N N N -45.899 -1.897 -24.074 -2.363 2.171 1.153 "H5'A" RBV 28 RBV "HO5'" "HO5'" H 0 0 N N N -45.269 -0.877 -22.100 -3.469 3.801 -0.199 "HO5'" RBV 29 # # 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 RBV N1 N2 SING Y N 1 RBV N1 C5 SING Y N 2 RBV N1 "C1'" SING N N 3 RBV N2 C3 DOUB Y N 4 RBV C3 N4 SING Y N 5 RBV C3 C6 SING N N 6 RBV N3 C6 SING N N 7 RBV O3 C6 DOUB N N 8 RBV N4 C5 DOUB Y N 9 RBV "C1'" "C2'" SING N N 10 RBV "C1'" "O4'" SING N N 11 RBV "C2'" "O2'" SING N N 12 RBV "C2'" "C3'" SING N N 13 RBV "C3'" "O3'" SING N N 14 RBV "C3'" "C4'" SING N N 15 RBV "C4'" "O4'" SING N N 16 RBV "C4'" "C5'" SING N N 17 RBV "C5'" "O5'" SING N N 18 RBV N3 HN3 SING N N 19 RBV N3 HN3A SING N N 20 RBV C5 H5 SING N N 21 RBV "C1'" "H1'" SING N N 22 RBV "C2'" "H2'" SING N N 23 RBV "O2'" "HO2'" SING N N 24 RBV "C3'" "H3'" SING N N 25 RBV "O3'" "HO3'" SING N N 26 RBV "C4'" "H4'" SING N N 27 RBV "C5'" "H5'" SING N N 28 RBV "C5'" "H5'A" SING N N 29 RBV "O5'" "HO5'" SING N N 30 # # 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 RBV SMILES ACDLabs 12.01 "O=C(c1ncn(n1)C2OC(C(O)C2O)CO)N" RBV InChI InChI 1.03 "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1" RBV InChIKey InChI 1.03 IWUCXVSUMQZMFG-AFCXAGJDSA-N RBV SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RBV SMILES CACTVS 3.370 "NC(=O)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]2O" RBV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N" RBV SMILES "OpenEye OEToolkits" 1.7.2 "c1nc(nn1C2C(C(C(O2)CO)O)O)C(=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 RBV "SYSTEMATIC NAME" ACDLabs 12.01 "1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide" RBV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RBV "Create component" 2011-06-25 PDBJ RBV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RBV _pdbx_chem_comp_synonyms.name Ribavirin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##