data_IMP # _chem_comp.id IMP _chem_comp.name "INOSINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id G _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _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 348.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IMP _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 ? _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 IMP P P P 0 1 N N N -6.309 -31.031 -6.371 -4.803 -0.963 0.108 P IMP 1 IMP O1P O1P O 0 1 N N N -5.974 -31.929 -5.225 -5.835 0.020 -0.291 O1P IMP 2 IMP O2P O2P O 0 1 N N N -5.127 -30.045 -6.559 -5.332 -1.815 1.367 O2P IMP 3 IMP O3P O3P O 0 1 N N N -7.660 -30.351 -6.258 -4.504 -1.956 -1.124 O3P IMP 4 IMP "O5'" O5* O 0 1 N N N -6.393 -31.889 -7.714 -3.451 -0.189 0.513 "O5'" IMP 5 IMP "C5'" C5* C 0 1 N N N -5.273 -32.628 -8.138 -2.793 0.735 -0.356 "C5'" IMP 6 IMP "C4'" C4* C 0 1 N N R -5.557 -33.231 -9.484 -1.545 1.287 0.336 "C4'" IMP 7 IMP "O4'" O4* O 0 1 N N N -5.846 -32.248 -10.502 -0.582 0.235 0.519 "O4'" IMP 8 IMP "C3'" C3* C 0 1 N N S -4.544 -34.176 -10.102 -0.887 2.363 -0.549 "C3'" IMP 9 IMP "O3'" O3* O 0 1 N N N -4.461 -35.445 -9.389 -0.845 3.616 0.135 "O3'" IMP 10 IMP "C2'" C2* C 0 1 N N R -5.090 -34.294 -11.514 0.546 1.829 -0.793 "C2'" IMP 11 IMP "O2'" O2* O 0 1 N N N -6.177 -35.210 -11.627 1.504 2.887 -0.715 "O2'" IMP 12 IMP "C1'" C1* C 0 1 N N R -5.706 -32.915 -11.763 0.725 0.833 0.381 "C1'" IMP 13 IMP N9 N9 N 0 1 Y N N -4.849 -32.059 -12.594 1.725 -0.184 0.047 N9 IMP 14 IMP C8 C8 C 0 1 Y N N -3.480 -31.777 -12.590 1.483 -1.386 -0.550 C8 IMP 15 IMP N7 N7 N 0 1 Y N N -3.235 -30.902 -13.584 2.601 -2.037 -0.697 N7 IMP 16 IMP C5 C5 C 0 1 Y N N -4.418 -30.624 -14.192 3.620 -1.294 -0.205 C5 IMP 17 IMP C6 C6 C 0 1 N N N -4.745 -29.816 -15.273 5.020 -1.484 -0.097 C6 IMP 18 IMP O6 O6 O 0 1 N N N -3.856 -29.115 -15.837 5.547 -2.507 -0.501 O6 IMP 19 IMP N1 N1 N 0 1 N N N -5.983 -29.806 -15.736 5.756 -0.501 0.468 N1 IMP 20 IMP C2 C2 C 0 1 N N N -6.991 -30.517 -15.060 5.159 0.633 0.914 C2 IMP 21 IMP N3 N3 N 0 1 N N N -6.670 -31.333 -14.018 3.873 0.823 0.822 N3 IMP 22 IMP C4 C4 C 0 1 Y N N -5.405 -31.396 -13.581 3.071 -0.099 0.270 C4 IMP 23 IMP HOP2 2HOP H 0 0 N N N -5.026 -29.843 -7.482 -6.146 -2.309 1.195 HOP2 IMP 24 IMP HOP3 3HOP H 0 0 N N N -7.868 -30.209 -5.342 -3.836 -2.629 -0.933 HOP3 IMP 25 IMP "H5'1" 1H5* H 0 0 N N N -4.399 -31.963 -8.210 -2.503 0.225 -1.275 "H5'1" IMP 26 IMP "H5'2" 2H5* H 0 0 N N N -5.063 -33.428 -7.413 -3.469 1.556 -0.595 "H5'2" IMP 27 IMP "H4'" H4* H 0 1 N N N -6.427 -33.839 -9.198 -1.816 1.713 1.302 "H4'" IMP 28 IMP "H3'" H3* H 0 1 N N N -3.502 -33.827 -10.066 -1.425 2.462 -1.492 "H3'" IMP 29 IMP "HO3'" *HO3 H 0 0 N N N -4.443 -36.160 -10.015 -0.440 4.330 -0.376 "HO3'" IMP 30 IMP "H2'" H2* H 0 1 N N N -4.293 -34.627 -12.195 0.612 1.316 -1.752 "H2'" IMP 31 IMP "HO2'" *HO2 H 0 0 N N N -6.511 -35.414 -10.761 1.376 3.582 -1.374 "HO2'" IMP 32 IMP "H1'" H1* H 0 1 N N N -6.665 -33.074 -12.278 1.004 1.361 1.293 "H1'" IMP 33 IMP H8 H8 H 0 1 N N N -2.748 -32.188 -11.910 0.511 -1.744 -0.854 H8 IMP 34 IMP HN1 HN1 H 0 1 N N N -6.203 -29.293 -16.566 6.716 -0.606 0.554 HN1 IMP 35 IMP H2 H2 H 0 1 N N N -8.021 -30.416 -15.368 5.770 1.403 1.362 H2 IMP 36 # 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 IMP P O1P DOUB N N 1 IMP P O2P SING N N 2 IMP P O3P SING N N 3 IMP P "O5'" SING N N 4 IMP O2P HOP2 SING N N 5 IMP O3P HOP3 SING N N 6 IMP "O5'" "C5'" SING N N 7 IMP "C5'" "C4'" SING N N 8 IMP "C5'" "H5'1" SING N N 9 IMP "C5'" "H5'2" SING N N 10 IMP "C4'" "O4'" SING N N 11 IMP "C4'" "C3'" SING N N 12 IMP "C4'" "H4'" SING N N 13 IMP "O4'" "C1'" SING N N 14 IMP "C3'" "O3'" SING N N 15 IMP "C3'" "C2'" SING N N 16 IMP "C3'" "H3'" SING N N 17 IMP "O3'" "HO3'" SING N N 18 IMP "C2'" "O2'" SING N N 19 IMP "C2'" "C1'" SING N N 20 IMP "C2'" "H2'" SING N N 21 IMP "O2'" "HO2'" SING N N 22 IMP "C1'" N9 SING N N 23 IMP "C1'" "H1'" SING N N 24 IMP N9 C8 SING Y N 25 IMP N9 C4 SING Y N 26 IMP C8 N7 DOUB Y N 27 IMP C8 H8 SING N N 28 IMP N7 C5 SING Y N 29 IMP C5 C6 SING N N 30 IMP C5 C4 DOUB Y N 31 IMP C6 O6 DOUB N N 32 IMP C6 N1 SING N N 33 IMP N1 C2 SING N N 34 IMP N1 HN1 SING N N 35 IMP C2 N3 DOUB N N 36 IMP C2 H2 SING N N 37 IMP N3 C4 SING N N 38 # 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 IMP SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O" IMP InChI InChI 1.03 "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" IMP InChIKey InChI 1.03 GRSZFWQUAKGDAV-KQYNXXCUSA-N IMP SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23" IMP SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23" IMP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O" IMP SMILES "OpenEye OEToolkits" 1.7.5 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=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 IMP "SYSTEMATIC NAME" ACDLabs 10.04 ;5'-inosinic acid ; IMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)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 IMP "Create component" 1999-07-08 RCSB IMP "Modify descriptor" 2011-06-04 RCSB IMP "Modify descriptor" 2012-01-05 RCSB IMP "Modify coordinates" 2012-01-05 RCSB #