data_JQS # _chem_comp.id JQS _chem_comp.name "5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N4 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2018-10-19 _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 366.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQS _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 6MGR _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 JQS C2 C1 C 0 1 Y N N 13.760 24.308 55.166 3.649 1.079 0.505 C2 JQS 1 JQS C3 C2 C 0 1 Y N N 14.066 22.170 55.560 1.531 1.291 0.925 C3 JQS 2 JQS C5 C3 C 0 1 N N R 16.295 20.440 54.924 0.458 -1.923 0.868 C5 JQS 3 JQS O3 O1 O 0 1 N N N 16.144 18.047 54.663 -1.377 -3.507 0.554 O3 JQS 4 JQS C1 C4 C 0 1 N N N 13.293 25.728 55.158 5.086 1.355 0.470 C1 JQS 5 JQS O1 O2 O 0 1 N N N 12.097 25.994 55.398 5.574 2.464 1.064 O1 JQS 6 JQS O2 O3 O 0 1 N N N 17.699 20.152 54.809 1.132 -3.097 0.410 O2 JQS 7 JQS C4 C5 C 0 1 N N R 15.949 21.590 53.991 0.595 -0.782 -0.165 C4 JQS 8 JQS C10 C6 C 0 1 N N N 16.343 25.447 53.512 3.720 -0.960 -2.041 C10 JQS 9 JQS C6 C7 C 0 1 N N S 15.501 19.274 54.360 -1.064 -2.172 0.958 C6 JQS 10 JQS C7 C8 C 0 1 N N R 15.562 19.586 52.875 -1.670 -1.152 -0.031 C7 JQS 11 JQS C8 C9 C 0 1 N N N 14.561 18.838 51.995 -2.987 -0.598 0.517 C8 JQS 12 JQS C9 C10 C 0 1 Y N N 14.802 23.805 54.402 3.004 -0.023 -0.057 C9 JQS 13 JQS N1 N1 N 0 1 Y N N 13.326 23.260 55.899 2.694 1.845 1.094 N1 JQS 14 JQS N2 N2 N 0 1 Y N N 14.970 22.501 54.623 1.672 0.131 0.224 N2 JQS 15 JQS N3 N3 N 0 1 N N N 15.521 24.480 53.438 3.580 -1.042 -0.744 N3 JQS 16 JQS N4 N4 N 0 1 N N N 16.744 26.079 54.614 3.288 0.150 -2.704 N4 JQS 17 JQS O4 O4 O 0 1 N N N 14.873 19.178 50.648 -3.589 0.253 -0.460 O4 JQS 18 JQS O5 O5 O 0 1 N N N 14.377 16.988 49.451 -4.824 2.081 0.970 O5 JQS 19 JQS O6 O6 O 0 1 N N N 12.639 18.734 49.512 -5.426 1.771 -1.571 O6 JQS 20 JQS O7 O7 O 0 1 N N N 14.647 19.114 48.113 -6.028 0.021 0.146 O7 JQS 21 JQS O8 O8 O 0 1 N N N 15.327 20.997 52.846 -0.678 -0.101 -0.132 O8 JQS 22 JQS O9 O9 O 0 1 N N N 14.114 26.639 54.938 5.840 0.585 -0.093 O9 JQS 23 JQS P1 P1 P 0 1 N N N 14.123 18.483 49.413 -4.990 1.010 -0.221 P1 JQS 24 JQS H1 H1 H 0 1 N N N 13.945 21.183 55.982 0.595 1.686 1.291 H1 JQS 25 JQS H2 H2 H 0 1 N N N 15.995 20.663 55.958 0.852 -1.611 1.836 H2 JQS 26 JQS H3 H3 H 0 1 N N N 16.088 17.882 55.597 -0.971 -4.190 1.106 H3 JQS 27 JQS H4 H4 H 0 1 N N N 11.971 26.935 55.377 6.533 2.561 0.989 H4 JQS 28 JQS H5 H5 H 0 1 N N N 17.924 19.434 55.389 1.054 -3.853 1.007 H5 JQS 29 JQS H6 H6 H 0 1 N N N 16.862 22.136 53.712 0.784 -1.190 -1.158 H6 JQS 30 JQS H7 H7 H 0 1 N N N 16.762 25.794 52.579 4.178 -1.771 -2.587 H7 JQS 31 JQS H8 H8 H 0 1 N N N 14.462 19.300 54.721 -1.422 -1.987 1.970 H8 JQS 32 JQS H9 H9 H 0 1 N N N 16.577 19.369 52.511 -1.830 -1.615 -1.004 H9 JQS 33 JQS H10 H10 H 0 1 N N N 13.534 19.150 52.238 -3.662 -1.423 0.745 H10 JQS 34 JQS H11 H11 H 0 1 N N N 14.660 17.753 52.145 -2.791 -0.027 1.425 H11 JQS 35 JQS H12 H12 H 0 1 N N N 17.399 26.831 54.548 2.876 0.879 -2.213 H12 JQS 36 JQS H13 H13 H 0 1 N N N 16.390 25.801 55.507 3.392 0.212 -3.666 H13 JQS 37 JQS H14 H14 H 0 1 N N N 14.818 16.721 48.653 -4.159 2.761 0.798 H14 JQS 38 JQS H15 H15 H 0 1 N N N 12.349 19.226 48.753 -6.263 2.250 -1.499 H15 JQS 39 # 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 JQS O7 P1 DOUB N N 1 JQS P1 O5 SING N N 2 JQS P1 O6 SING N N 3 JQS P1 O4 SING N N 4 JQS O4 C8 SING N N 5 JQS C8 C7 SING N N 6 JQS O8 C7 SING N N 7 JQS O8 C4 SING N N 8 JQS C7 C6 SING N N 9 JQS N3 C10 DOUB N N 10 JQS N3 C9 SING N N 11 JQS C10 N4 SING N N 12 JQS C4 N2 SING N N 13 JQS C4 C5 SING N N 14 JQS C6 O3 SING N N 15 JQS C6 C5 SING N N 16 JQS C9 N2 SING Y N 17 JQS C9 C2 DOUB Y N 18 JQS N2 C3 SING Y N 19 JQS O2 C5 SING N N 20 JQS O9 C1 DOUB N N 21 JQS C1 C2 SING N N 22 JQS C1 O1 SING N N 23 JQS C2 N1 SING Y N 24 JQS C3 N1 DOUB Y N 25 JQS C3 H1 SING N N 26 JQS C5 H2 SING N N 27 JQS O3 H3 SING N N 28 JQS O1 H4 SING N N 29 JQS O2 H5 SING N N 30 JQS C4 H6 SING N N 31 JQS C10 H7 SING N N 32 JQS C6 H8 SING N N 33 JQS C7 H9 SING N N 34 JQS C8 H10 SING N N 35 JQS C8 H11 SING N N 36 JQS N4 H12 SING N N 37 JQS N4 H13 SING N N 38 JQS O5 H14 SING N N 39 JQS O6 H15 SING N N 40 # 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 JQS SMILES ACDLabs 12.01 "c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O" JQS InChI InChI 1.03 "InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1" JQS InChIKey InChI 1.03 CEVAZLJDKSQTJT-FJGDRVTGSA-N JQS SMILES_CANONICAL CACTVS 3.385 "NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" JQS SMILES CACTVS 3.385 "NC=Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" JQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O" JQS SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN)C(=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 JQS "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid" JQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(~{Z})-azanylmethylideneamino]-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQS "Create component" 2018-09-17 RCSB JQS "Modify synonyms" 2018-09-17 RCSB JQS "Initial release" 2018-10-24 RCSB #