data_AIR # _chem_comp.id AIR _chem_comp.name "5-AMINOIMIDAZOLE RIBONUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-21 _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 295.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIR _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 1D7A _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 AIR N1 N1 N 0 1 Y N N 39.125 9.632 47.094 -0.783 0.044 2.707 N1 AIR 1 AIR C2 C2 C 0 1 Y N N 38.999 9.330 48.547 -1.831 -0.778 2.425 C2 AIR 2 AIR N3 N3 N 0 1 Y N N 40.073 9.552 49.412 -2.561 -0.906 3.498 N3 AIR 3 AIR C4 C4 C 0 1 Y N N 41.005 10.043 48.497 -2.020 -0.188 4.494 C4 AIR 4 AIR C5 C5 C 0 1 Y N N 40.499 10.103 47.154 -0.903 0.412 4.021 C5 AIR 5 AIR N6 N6 N 0 1 N N N 41.268 10.590 45.992 -0.043 1.250 4.733 N6 AIR 6 AIR "C1'" "C1'" C 0 1 N N R 38.041 9.591 45.963 0.276 0.452 1.782 "C1'" AIR 7 AIR "C2'" "C2'" C 0 1 N N R 38.407 8.611 44.838 1.440 -0.563 1.816 "C2'" AIR 8 AIR "C3'" "C3'" C 0 1 N N S 37.050 8.158 44.286 1.913 -0.639 0.345 "C3'" AIR 9 AIR "C4'" "C4'" C 0 1 N N R 36.012 8.685 45.301 0.981 0.341 -0.400 "C4'" AIR 10 AIR "O4'" "O4'" O 0 1 N N N 36.770 9.132 46.442 -0.204 0.420 0.420 "O4'" AIR 11 AIR "O2'" "O2'" O 0 1 N N N 39.169 9.234 43.807 2.496 -0.096 2.658 "O2'" AIR 12 AIR "O3'" "O3'" O 0 1 N N N 36.794 8.694 42.986 3.274 -0.219 0.234 "O3'" AIR 13 AIR "C5'" "C5'" C 0 1 N N N 34.947 7.657 45.744 0.633 -0.201 -1.787 "C5'" AIR 14 AIR "O5'" "O5'" O 0 1 N N N 34.707 7.687 47.171 -0.284 0.685 -2.429 "O5'" AIR 15 AIR P P P 0 1 N N N 34.865 6.405 48.135 -0.605 0.056 -3.876 P AIR 16 AIR O6 O6 O 0 1 N N N 36.258 5.815 48.052 -1.640 1.009 -4.659 O6 AIR 17 AIR O7 O7 O 0 1 N N N 33.859 5.323 47.771 0.758 -0.064 -4.723 O7 AIR 18 AIR O8 O8 O 0 1 N N N 34.640 6.760 49.589 -1.202 -1.287 -3.708 O8 AIR 19 AIR HC2 HC2 H 0 1 N N N 38.076 8.927 48.998 -2.027 -1.244 1.471 HC2 AIR 20 AIR HC4 HC4 H 0 1 N N N 42.021 10.347 48.799 -2.408 -0.105 5.499 HC4 AIR 21 AIR HN61 1HN6 H 0 0 N N N 42.232 10.920 46.034 -0.223 1.451 5.665 HN61 AIR 22 AIR HN62 2HN6 H 0 0 N N N 40.718 11.334 45.563 0.736 1.629 4.297 HN62 AIR 23 AIR "HC1'" "HC1'" H 0 0 N N N 37.991 10.643 45.597 0.636 1.449 2.034 "HC1'" AIR 24 AIR "HC2'" "HC2'" H 0 0 N N N 39.039 7.773 45.215 1.085 -1.537 2.154 "HC2'" AIR 25 AIR "HC3'" "HC3'" H 0 0 N N N 37.013 7.049 44.168 1.793 -1.650 -0.043 "HC3'" AIR 26 AIR "HC4'" "HC4'" H 0 0 N N N 35.420 9.493 44.811 1.450 1.321 -0.483 "HC4'" AIR 27 AIR "HO'2" "2HO'" H 0 0 N N N 39.395 8.628 43.111 3.213 -0.740 2.590 "HO'2" AIR 28 AIR "HO'3" "3HO'" H 0 0 N N N 35.953 8.413 42.644 3.807 -0.866 0.716 "HO'3" AIR 29 AIR HC51 1HC5 H 0 0 N N N 33.997 7.792 45.174 1.541 -0.279 -2.385 HC51 AIR 30 AIR HC52 2HC5 H 0 0 N N N 35.215 6.629 45.403 0.178 -1.186 -1.688 HC52 AIR 31 AIR HO6 HO6 H 0 1 N N N 36.351 5.059 48.620 -1.804 0.597 -5.518 HO6 AIR 32 AIR HO7 HO7 H 0 1 N N N 33.952 4.567 48.339 1.114 0.830 -4.809 HO7 AIR 33 # 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 AIR N1 C2 SING Y N 1 AIR N1 C5 SING Y N 2 AIR N1 "C1'" SING N N 3 AIR C2 N3 DOUB Y N 4 AIR C2 HC2 SING N N 5 AIR N3 C4 SING Y N 6 AIR C4 C5 DOUB Y N 7 AIR C4 HC4 SING N N 8 AIR C5 N6 SING N N 9 AIR N6 HN61 SING N N 10 AIR N6 HN62 SING N N 11 AIR "C1'" "C2'" SING N N 12 AIR "C1'" "O4'" SING N N 13 AIR "C1'" "HC1'" SING N N 14 AIR "C2'" "C3'" SING N N 15 AIR "C2'" "O2'" SING N N 16 AIR "C2'" "HC2'" SING N N 17 AIR "C3'" "C4'" SING N N 18 AIR "C3'" "O3'" SING N N 19 AIR "C3'" "HC3'" SING N N 20 AIR "C4'" "O4'" SING N N 21 AIR "C4'" "C5'" SING N N 22 AIR "C4'" "HC4'" SING N N 23 AIR "O2'" "HO'2" SING N N 24 AIR "O3'" "HO'3" SING N N 25 AIR "C5'" "O5'" SING N N 26 AIR "C5'" HC51 SING N N 27 AIR "C5'" HC52 SING N N 28 AIR "O5'" P SING N N 29 AIR P O6 SING N N 30 AIR P O7 SING N N 31 AIR P O8 DOUB N N 32 AIR O6 HO6 SING N N 33 AIR O7 HO7 SING N N 34 # 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 AIR SMILES ACDLabs 10.04 "O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O" AIR SMILES_CANONICAL CACTVS 3.341 "Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" AIR SMILES CACTVS 3.341 "Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" AIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N" AIR SMILES "OpenEye OEToolkits" 1.5.0 "c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N" AIR InChI InChI 1.03 "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1" AIR InChIKey InChI 1.03 PDACUKOKVHBVHJ-XVFCMESISA-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 AIR "SYSTEMATIC NAME" ACDLabs 10.04 "1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine" AIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(5-aminoimidazol-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 AIR "Create component" 1999-10-21 RCSB AIR "Modify descriptor" 2011-06-04 RCSB #