data_7CI # _chem_comp.id 7CI _chem_comp.name 7-cyano-7-deazainosine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-22 _chem_comp.pdbx_modified_date 2019-03-29 _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 292.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CI _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 6FTF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 7CI C1 C1 C 0 1 N N R -25.465 97.038 52.660 1.189 0.383 -0.421 C1 7CI 1 7CI N1 N1 N 0 1 Y N N -24.315 96.824 51.703 -0.179 -0.104 -0.223 N1 7CI 2 7CI O1 O1 O 0 1 N N N -24.982 97.599 53.861 2.083 -0.715 -0.705 O1 7CI 3 7CI C2 C2 C 0 1 Y N N -24.422 96.905 50.388 -1.301 0.671 -0.313 C2 7CI 4 7CI N2 N2 N 0 1 N N N -25.501 97.222 49.632 -1.506 1.972 -0.575 N2 7CI 5 7CI O2 O2 O 0 1 N N N -27.466 95.939 53.284 1.388 2.352 1.030 O2 7CI 6 7CI C3 C3 C 0 1 N N N -25.328 97.329 48.299 -2.707 2.476 -0.603 C3 7CI 7 7CI N3 N3 N 0 1 N N N -24.094 97.026 47.703 -3.815 1.727 -0.372 N3 7CI 8 7CI O3 O3 O 0 1 N N N -26.151 94.415 55.025 3.845 2.055 0.226 O3 7CI 9 7CI C4 C4 C 0 1 N N N -23.004 96.666 48.449 -3.699 0.407 -0.101 C4 7CI 10 7CI N4 N4 N 0 1 N N N -19.772 95.673 50.963 -3.203 -3.621 0.721 N4 7CI 11 7CI C5 C5 C 0 1 Y N N -23.127 96.624 49.854 -2.403 -0.153 -0.067 C5 7CI 12 7CI O5 O4 O 0 1 N N N -21.947 96.370 47.821 -4.684 -0.279 0.109 O5 7CI 13 7CI C6 C6 C 0 1 Y N N -22.238 96.349 50.977 -1.863 -1.497 0.182 C6 7CI 14 7CI C7 C7 C 0 1 Y N N -23.054 96.506 52.088 -0.508 -1.390 0.070 C7 7CI 15 7CI C8 C8 C 0 1 N N N -20.893 95.983 50.961 -2.611 -2.681 0.483 C8 7CI 16 7CI C9 C9 C 0 1 N N R -26.121 95.756 53.041 1.752 0.977 0.895 C9 7CI 17 7CI C10 C10 C 0 1 N N S -25.391 95.367 54.219 3.280 0.828 0.690 C10 7CI 18 7CI C11 C11 C 0 1 N N R -25.250 96.721 54.946 3.411 -0.268 -0.386 C11 7CI 19 7CI C12 C12 C 0 1 N N N -24.055 96.782 55.980 4.237 -1.435 0.158 C12 7CI 20 7CI O4 O5 O 0 1 N N N -22.905 96.258 55.411 4.438 -2.399 -0.877 O4 7CI 21 7CI H1 H1 H 0 1 N N N -26.205 97.704 52.192 1.222 1.122 -1.221 H1 7CI 22 7CI HO2 H2 H 0 1 N N N -27.861 95.109 53.524 1.718 2.769 1.839 HO2 7CI 23 7CI H3 H3 H 0 1 N N N -26.152 97.653 47.680 -2.826 3.528 -0.817 H3 7CI 24 7CI HN3 H4 H 0 1 N N N -24.009 97.074 46.708 -4.693 2.140 -0.402 HN3 7CI 25 7CI HO3 H5 H 0 1 N N N -25.646 94.176 55.794 4.800 2.019 0.081 HO3 7CI 26 7CI H7 H6 H 0 1 N N N -22.731 96.391 53.112 0.194 -2.202 0.192 H7 7CI 27 7CI H9 H7 H 0 1 N N N -25.964 95.017 52.241 1.417 0.401 1.757 H9 7CI 28 7CI H10 H8 H 0 1 N N N -24.397 94.970 53.966 3.760 0.512 1.617 H10 7CI 29 7CI H11 H9 H 0 1 N N N -26.191 96.975 55.456 3.888 0.143 -1.276 H11 7CI 30 7CI H122 H10 H 0 0 N N N -23.875 97.829 56.266 5.202 -1.067 0.504 H122 7CI 31 7CI H121 H11 H 0 0 N N N -24.317 96.197 56.874 3.706 -1.899 0.989 H121 7CI 32 7CI HO4 H12 H 0 1 N N N -22.193 96.299 56.039 4.955 -3.169 -0.602 HO4 7CI 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 7CI N3 C3 SING N N 1 7CI N3 C4 SING N N 2 7CI O5 C4 DOUB N N 3 7CI C3 N2 DOUB N N 4 7CI C4 C5 SING N N 5 7CI N2 C2 SING N N 6 7CI C5 C2 DOUB Y N 7 7CI C5 C6 SING Y N 8 7CI C2 N1 SING Y N 9 7CI C8 N4 TRIP N N 10 7CI C8 C6 SING N N 11 7CI C6 C7 DOUB Y N 12 7CI N1 C7 SING Y N 13 7CI N1 C1 SING N N 14 7CI C1 C9 SING N N 15 7CI C1 O1 SING N N 16 7CI C9 O2 SING N N 17 7CI C9 C10 SING N N 18 7CI O1 C11 SING N N 19 7CI C10 C11 SING N N 20 7CI C10 O3 SING N N 21 7CI C11 C12 SING N N 22 7CI O4 C12 SING N N 23 7CI C1 H1 SING N N 24 7CI O2 HO2 SING N N 25 7CI C3 H3 SING N N 26 7CI N3 HN3 SING N N 27 7CI O3 HO3 SING N N 28 7CI C7 H7 SING N N 29 7CI C9 H9 SING N N 30 7CI C10 H10 SING N N 31 7CI C11 H11 SING N N 32 7CI C12 H122 SING N N 33 7CI C12 H121 SING N N 34 7CI O4 HO4 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 7CI InChI InChI 1.03 "InChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1" 7CI InChIKey InChI 1.03 SKDKFLFSBDYEDO-WOUKDFQISA-N 7CI SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23" 7CI SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23" 7CI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N" 7CI SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N" # _pdbx_chem_comp_identifier.comp_id 7CI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CI "Create component" 2018-02-22 EBI 7CI "Initial release" 2019-04-03 RCSB ##