data_KB7 # _chem_comp.id KB7 _chem_comp.name "5'-O-(ethylcarbamoyl)guanosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 354.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KB7 _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 6N3V _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 KB7 N1 N1 N 0 1 N N N -27.395 4.731 -33.996 -5.451 -1.027 -0.244 N1 KB7 1 KB7 C2 C1 C 0 1 N N N -26.672 5.013 -32.896 -4.978 0.164 -0.709 C2 KB7 2 KB7 O2 O1 O 0 1 N N N -32.190 3.414 -24.203 5.252 0.094 1.223 O2 KB7 3 KB7 N3 N2 N 0 1 N N N -27.232 5.222 -31.675 -3.700 0.469 -0.665 N3 KB7 4 KB7 C4 C2 C 0 1 Y N N -28.574 5.119 -31.533 -2.802 -0.385 -0.158 C4 KB7 5 KB7 N4 N3 N 0 1 N N N -31.924 5.378 -23.093 5.683 -1.081 -0.611 N4 KB7 6 KB7 C5 C3 C 0 1 Y N N -29.417 4.802 -32.690 -3.226 -1.624 0.335 C5 KB7 7 KB7 C6 C4 C 0 1 N N N -28.730 4.606 -33.977 -4.604 -1.939 0.282 C6 KB7 8 KB7 "C1'" C5 C 0 1 N N R -29.015 5.592 -29.161 -0.553 0.753 -0.348 "C1'" KB7 9 KB7 "C2'" C6 C 0 1 N N R -29.798 6.783 -28.623 -0.504 1.812 0.783 "C2'" KB7 10 KB7 "O2'" O2 O 0 1 N N N -29.273 8.020 -29.067 -1.566 2.757 0.643 "O2'" KB7 11 KB7 "C3'" C7 C 0 1 N N S -29.758 6.547 -27.102 0.869 2.485 0.537 "C3'" KB7 12 KB7 "O3'" O3 O 0 1 N N N -28.741 7.337 -26.477 0.707 3.696 -0.204 "O3'" KB7 13 KB7 "C4'" C8 C 0 1 N N R -29.423 5.055 -26.973 1.655 1.448 -0.289 "C4'" KB7 14 KB7 "O4'" O4 O 0 1 N N N -29.351 4.536 -28.314 0.813 0.293 -0.438 "O4'" KB7 15 KB7 "C5'" C9 C 0 1 N N N -30.421 4.267 -26.186 2.940 1.063 0.447 "C5'" KB7 16 KB7 O6 O5 O 0 1 N N N -29.388 4.346 -35.015 -5.017 -3.008 0.699 O6 KB7 17 KB7 N2 N4 N 0 1 N N N -25.331 5.113 -33.020 -5.861 1.071 -1.238 N2 KB7 18 KB7 N7 N5 N 0 1 Y N N -30.693 4.766 -32.260 -2.125 -2.277 0.781 N7 KB7 19 KB7 C8 C10 C 0 1 Y N N -30.677 5.040 -30.933 -1.076 -1.530 0.595 C8 KB7 20 KB7 N9 N6 N 0 1 Y N N -29.413 5.241 -30.514 -1.446 -0.350 0.017 N9 KB7 21 KB7 "O5'" O6 O 0 1 N N N -30.568 4.871 -24.912 3.730 0.178 -0.390 "O5'" KB7 22 KB7 C1 C11 C 0 1 N N N -31.636 4.487 -24.031 4.901 -0.257 0.114 C1 KB7 23 KB7 C7 C12 C 0 1 N N N -31.357 6.720 -23.184 6.956 -1.553 -0.063 C7 KB7 24 KB7 C9 C13 C 0 1 N N N -32.279 7.688 -23.897 7.642 -2.467 -1.080 C9 KB7 25 KB7 H2 H2 H 0 1 N N N -32.523 5.133 -22.331 5.402 -1.361 -1.497 H2 KB7 26 KB7 H3 H3 H 0 1 N N N -27.938 5.812 -29.121 -0.868 1.208 -1.287 H3 KB7 27 KB7 H4 H4 H 0 1 N N N -30.842 6.685 -28.954 -0.534 1.337 1.763 H4 KB7 28 KB7 H5 H5 H 0 1 N N N -29.791 8.731 -28.708 -1.578 3.440 1.327 H5 KB7 29 KB7 H6 H6 H 0 1 N N N -30.748 6.748 -26.666 1.373 2.680 1.484 H6 KB7 30 KB7 H7 H7 H 0 1 N N N -28.740 7.171 -25.542 0.170 4.363 0.245 H7 KB7 31 KB7 H8 H8 H 0 1 N N N -28.439 4.963 -26.490 1.898 1.861 -1.268 H8 KB7 32 KB7 H9 H9 H 0 1 N N N -31.388 4.265 -26.710 3.515 1.962 0.669 H9 KB7 33 KB7 H10 H10 H 0 1 N N N -30.066 3.232 -26.067 2.688 0.554 1.377 H10 KB7 34 KB7 H11 H11 H 0 1 N N N -24.770 5.337 -32.223 -6.807 0.860 -1.277 H11 KB7 35 KB7 H12 H12 H 0 1 N N N -24.899 4.963 -33.909 -5.540 1.923 -1.572 H12 KB7 36 KB7 H13 H13 H 0 1 N N N -31.552 5.090 -30.302 -0.065 -1.802 0.859 H13 KB7 37 KB7 H14 H14 H 0 1 N N N -30.407 6.666 -23.735 7.600 -0.700 0.150 H14 KB7 38 KB7 H15 H15 H 0 1 N N N -31.170 7.094 -22.167 6.772 -2.108 0.857 H15 KB7 39 KB7 H16 H16 H 0 1 N N N -31.807 8.681 -23.939 6.998 -3.321 -1.293 H16 KB7 40 KB7 H17 H17 H 0 1 N N N -32.468 7.329 -24.919 7.826 -1.913 -2.001 H17 KB7 41 KB7 H18 H18 H 0 1 N N N -33.231 7.757 -23.351 8.589 -2.819 -0.672 H18 KB7 42 KB7 H19 H19 H 0 1 N N N -26.916 4.609 -34.865 -6.400 -1.219 -0.288 H19 KB7 43 # # 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 KB7 O6 C6 DOUB N N 1 KB7 N1 C6 SING N N 2 KB7 N1 C2 SING N N 3 KB7 C6 C5 SING N N 4 KB7 N2 C2 SING N N 5 KB7 C2 N3 DOUB N N 6 KB7 C5 N7 SING Y N 7 KB7 C5 C4 DOUB Y N 8 KB7 N7 C8 DOUB Y N 9 KB7 N3 C4 SING N N 10 KB7 C4 N9 SING Y N 11 KB7 C8 N9 SING Y N 12 KB7 N9 "C1'" SING N N 13 KB7 "C1'" "C2'" SING N N 14 KB7 "C1'" "O4'" SING N N 15 KB7 "O2'" "C2'" SING N N 16 KB7 "C2'" "C3'" SING N N 17 KB7 "O4'" "C4'" SING N N 18 KB7 "C3'" "C4'" SING N N 19 KB7 "C3'" "O3'" SING N N 20 KB7 "C4'" "C5'" SING N N 21 KB7 "C5'" "O5'" SING N N 22 KB7 "O5'" C1 SING N N 23 KB7 O2 C1 DOUB N N 24 KB7 C1 N4 SING N N 25 KB7 C9 C7 SING N N 26 KB7 C7 N4 SING N N 27 KB7 N4 H2 SING N N 28 KB7 "C1'" H3 SING N N 29 KB7 "C2'" H4 SING N N 30 KB7 "O2'" H5 SING N N 31 KB7 "C3'" H6 SING N N 32 KB7 "O3'" H7 SING N N 33 KB7 "C4'" H8 SING N N 34 KB7 "C5'" H9 SING N N 35 KB7 "C5'" H10 SING N N 36 KB7 N2 H11 SING N N 37 KB7 N2 H12 SING N N 38 KB7 C8 H13 SING N N 39 KB7 C7 H14 SING N N 40 KB7 C7 H15 SING N N 41 KB7 C9 H16 SING N N 42 KB7 C9 H17 SING N N 43 KB7 C9 H18 SING N N 44 KB7 N1 H19 SING N N 45 # # 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 KB7 SMILES ACDLabs 12.01 "N1C(c3c(N=C1N)n(C2C(C(C(COC(=O)NCC)O2)O)O)cn3)=O" KB7 InChI InChI 1.03 "InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22)/t5-,7-,8-,11-/m1/s1" KB7 InChIKey InChI 1.03 UQGAPQHFXCJSGR-IOSLPCCCSA-N KB7 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N" KB7 SMILES CACTVS 3.385 "CCNC(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N" KB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O" KB7 SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)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 KB7 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-(ethylcarbamoyl)guanosine" KB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-ethylcarbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KB7 "Create component" 2018-11-19 RCSB KB7 "Initial release" 2019-09-18 RCSB ##