data_RVP # _chem_comp.id RVP _chem_comp.name "RIBAVIRIN MONOPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 324.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RVP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ME7 _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 RVP P P P 0 1 N N N 67.956 55.326 15.030 1.244 -0.056 -4.051 P RVP 1 RVP O1P O1P O 0 1 N N N 67.599 55.298 13.584 0.249 0.496 -5.189 O1P RVP 2 RVP O2P O2P O 0 1 N N N 68.773 54.112 15.339 2.221 -1.167 -4.687 O2P RVP 3 RVP O3P O3P O 0 1 N N N 68.746 56.610 15.417 2.052 1.061 -3.516 O3P RVP 4 RVP "O5'" O5* O 0 1 N N N 66.712 55.355 16.025 0.385 -0.716 -2.860 "O5'" RVP 5 RVP "C5'" C5* C 0 1 N N N 65.739 54.316 15.952 -0.456 0.314 -2.339 "C5'" RVP 6 RVP "C4'" C4* C 0 1 N N R 64.671 54.502 16.988 -1.305 -0.248 -1.198 "C4'" RVP 7 RVP "O4'" O4* O 0 1 N N N 63.926 55.711 16.580 -0.458 -0.712 -0.124 "O4'" RVP 8 RVP "C3'" C3* C 0 1 N N S 63.577 53.460 17.161 -2.169 0.865 -0.566 "C3'" RVP 9 RVP "O3'" O3* O 0 1 N N N 63.984 52.307 17.873 -3.497 0.828 -1.092 "O3'" RVP 10 RVP "C2'" C2* C 0 1 N N R 62.492 54.243 17.828 -2.173 0.527 0.943 "C2'" RVP 11 RVP "O2'" O2* O 0 1 N N N 62.627 54.319 19.229 -3.505 0.274 1.395 "O2'" RVP 12 RVP "C1'" C1* C 0 1 N N R 62.592 55.588 17.102 -1.308 -0.748 1.042 "C1'" RVP 13 RVP N9 N9 N 0 1 Y N N 61.622 55.733 15.944 -0.500 -0.722 2.264 N9 RVP 14 RVP C8 C8 C 0 1 Y N N 61.057 54.826 15.060 -0.527 -1.644 3.244 C8 RVP 15 RVP N7 N7 N 0 1 Y N N 60.267 55.381 14.205 0.331 -1.273 4.160 N7 RVP 16 RVP C5 C5 C 0 1 Y N N 60.271 56.709 14.490 0.887 -0.121 3.743 C5 RVP 17 RVP C6 C6 C 0 1 N N N 59.576 57.821 13.859 1.915 0.659 4.465 C6 RVP 18 RVP O6 O6 O 0 1 N N N 58.813 57.761 12.899 2.343 1.690 3.984 O6 RVP 19 RVP N1 N1 N 0 1 N N N 59.843 59.105 14.458 2.376 0.228 5.655 N1 RVP 20 RVP N4 N4 N 0 1 Y N N 61.107 56.965 15.574 0.352 0.189 2.583 N4 RVP 21 RVP HOP1 1HOP H 0 0 N N N 67.080 56.069 13.387 -0.257 -0.261 -5.510 HOP1 RVP 22 RVP HOP2 2HOP H 0 0 N N N 69.000 54.129 16.261 2.716 -0.732 -5.394 HOP2 RVP 23 RVP "H5'1" 1H5* H 0 0 N N N 65.306 54.229 14.927 -1.110 0.683 -3.130 "H5'1" RVP 24 RVP "H5'2" 2H5* H 0 0 N N N 66.209 53.307 16.023 0.158 1.132 -1.965 "H5'2" RVP 25 RVP "H4'" H4* H 0 1 N N N 65.244 54.491 17.944 -1.937 -1.059 -1.560 "H4'" RVP 26 RVP "H3'" H3* H 0 1 N N N 63.252 53.005 16.196 -1.717 1.842 -0.739 "H3'" RVP 27 RVP "HO'3" 3HO* H 0 0 N N N 63.300 51.656 17.981 -3.987 1.542 -0.663 "HO'3" RVP 28 RVP "H2'" H2* H 0 1 N N N 61.482 53.778 17.743 -1.723 1.337 1.517 "H2'" RVP 29 RVP "HO'2" 2HO* H 0 0 N N N 61.937 54.816 19.652 -3.445 0.070 2.339 "HO'2" RVP 30 RVP "H1'" H1* H 0 1 N N N 62.338 56.380 17.843 -1.940 -1.636 1.025 "H1'" RVP 31 RVP HC8 HC8 H 0 1 N N N 61.224 53.736 15.038 -1.144 -2.529 3.270 HC8 RVP 32 RVP HN1 1HN H 0 1 N N N 60.476 59.154 15.255 3.050 0.741 6.129 HN1 RVP 33 RVP HN2 2HN H 0 1 N N N 59.355 59.884 14.015 2.032 -0.592 6.041 HN2 RVP 34 # 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 RVP P O1P SING N N 1 RVP P O2P SING N N 2 RVP P O3P DOUB N N 3 RVP P "O5'" SING N N 4 RVP O1P HOP1 SING N N 5 RVP O2P HOP2 SING N N 6 RVP "O5'" "C5'" SING N N 7 RVP "C5'" "C4'" SING N N 8 RVP "C5'" "H5'1" SING N N 9 RVP "C5'" "H5'2" SING N N 10 RVP "C4'" "O4'" SING N N 11 RVP "C4'" "C3'" SING N N 12 RVP "C4'" "H4'" SING N N 13 RVP "O4'" "C1'" SING N N 14 RVP "C3'" "O3'" SING N N 15 RVP "C3'" "C2'" SING N N 16 RVP "C3'" "H3'" SING N N 17 RVP "O3'" "HO'3" SING N N 18 RVP "C2'" "O2'" SING N N 19 RVP "C2'" "C1'" SING N N 20 RVP "C2'" "H2'" SING N N 21 RVP "O2'" "HO'2" SING N N 22 RVP "C1'" N9 SING N N 23 RVP "C1'" "H1'" SING N N 24 RVP N9 C8 SING Y N 25 RVP N9 N4 SING Y N 26 RVP C8 N7 DOUB Y N 27 RVP C8 HC8 SING N N 28 RVP N7 C5 SING Y N 29 RVP C5 C6 SING N N 30 RVP C5 N4 DOUB Y N 31 RVP C6 O6 DOUB N N 32 RVP C6 N1 SING N N 33 RVP N1 HN1 SING N N 34 RVP N1 HN2 SING N N 35 # 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 RVP SMILES ACDLabs 10.04 "O=C(c1ncn(n1)C2OC(C(O)C2O)COP(=O)(O)O)N" RVP SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" RVP SMILES CACTVS 3.341 "NC(=O)c1ncn(n1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" RVP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N" RVP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(nn1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N" RVP InChI InChI 1.03 "InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1" RVP InChIKey InChI 1.03 SDWIOXKHTFOULX-AFCXAGJDSA-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 RVP "SYSTEMATIC NAME" ACDLabs 10.04 "1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide" RVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RVP "Create component" 2002-08-09 RCSB RVP "Modify descriptor" 2011-06-04 RCSB #