data_6ZH # _chem_comp.id 6ZH _chem_comp.name "[[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-07-30 _chem_comp.pdbx_modified_date 2017-06-16 _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 335.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZH _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 5K8X _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 6ZH "C6'" C1 C 0 1 N N N 52.040 34.363 129.283 -3.100 0.350 0.876 "C6'" 6ZH 1 6ZH "C5'" C2 C 0 1 N N N 51.139 35.272 128.983 -2.704 1.553 0.542 "C5'" 6ZH 2 6ZH "C4'" C3 C 0 1 N N R 50.851 36.438 129.859 -1.246 1.922 0.643 "C4'" 6ZH 3 6ZH "O4'" O1 O 0 1 N N N 51.182 37.632 129.123 -0.448 0.748 0.910 "O4'" 6ZH 4 6ZH "C3'" C4 C 0 1 N N S 49.371 36.589 130.198 -0.729 2.451 -0.713 "C3'" 6ZH 5 6ZH "O3'" O2 O 0 1 N N N 49.198 37.340 131.388 -0.717 3.880 -0.721 "O3'" 6ZH 6 6ZH "C2'" C5 C 0 1 N N R 48.856 37.341 128.970 0.710 1.896 -0.809 "C2'" 6ZH 7 6ZH "O2'" O3 O 0 1 N N N 47.610 37.996 129.212 1.655 2.966 -0.879 "O2'" 6ZH 8 6ZH "C1'" C6 C 0 1 N N R 50.001 38.328 128.762 0.892 1.098 0.501 "C1'" 6ZH 9 6ZH N9 N1 N 0 1 Y N N 50.156 38.822 127.390 1.683 -0.110 0.256 N9 6ZH 10 6ZH C8 C7 C 0 1 Y N N 50.144 38.081 126.242 1.194 -1.357 0.001 C8 6ZH 11 6ZH N7 N2 N 0 1 Y N N 50.344 38.781 125.146 2.175 -2.194 -0.169 N7 6ZH 12 6ZH C5 C8 C 0 1 Y N N 50.500 40.072 125.614 3.354 -1.540 -0.035 C5 6ZH 13 6ZH C6 C9 C 0 1 Y N N 50.745 41.296 124.955 4.706 -1.915 -0.110 C6 6ZH 14 6ZH N6 N3 N 0 1 N N N 50.893 41.408 123.629 5.064 -3.224 -0.377 N6 6ZH 15 6ZH N1 N4 N 0 1 Y N N 50.844 42.409 125.714 5.633 -0.982 0.082 N1 6ZH 16 6ZH C2 C10 C 0 1 Y N N 50.712 42.297 127.042 5.301 0.270 0.337 C2 6ZH 17 6ZH N3 N5 N 0 1 Y N N 50.481 41.203 127.773 4.048 0.667 0.417 N3 6ZH 18 6ZH C4 C11 C 0 1 Y N N 50.384 40.123 126.998 3.053 -0.194 0.235 C4 6ZH 19 6ZH "C7'" C12 C 0 1 N N N 52.381 33.180 128.419 -4.556 -0.021 0.768 "C7'" 6ZH 20 6ZH "N8'" N6 N 0 1 N N N 51.988 31.951 129.091 -4.696 -1.215 -0.068 "N8'" 6ZH 21 6ZH "C9'" C13 C 0 1 N N N 52.747 31.325 129.978 -5.936 -1.740 -0.309 "C9'" 6ZH 22 6ZH N10 N7 N 1 1 N N N 53.952 31.781 130.257 -7.016 -1.166 0.217 N10 6ZH 23 6ZH N11 N8 N 0 1 N N N 52.303 30.224 130.561 -6.063 -2.826 -1.070 N11 6ZH 24 6ZH H1 H1 H 0 1 N N N 52.573 34.473 130.216 -2.382 -0.378 1.224 H1 6ZH 25 6ZH H2 H2 H 0 1 N N N 50.585 35.167 128.062 -3.422 2.280 0.193 H2 6ZH 26 6ZH H3 H3 H 0 1 N N N 51.439 36.372 130.786 -1.098 2.668 1.423 H3 6ZH 27 6ZH H4 H4 H 0 1 N N N 48.894 35.600 130.265 -1.342 2.070 -1.530 H4 6ZH 28 6ZH H5 H5 H 0 1 N N N 49.528 36.843 132.127 -1.589 4.281 -0.603 H5 6ZH 29 6ZH H6 H6 H 0 1 N N N 48.790 36.656 128.112 0.810 1.242 -1.674 H6 6ZH 30 6ZH H7 H7 H 0 1 N N N 46.929 37.346 129.335 1.546 3.537 -1.652 H7 6ZH 31 6ZH H8 H8 H 0 1 N N N 49.850 39.182 129.438 1.370 1.718 1.260 H8 6ZH 32 6ZH H9 H9 H 0 1 N N N 49.984 37.013 126.235 0.146 -1.612 -0.052 H9 6ZH 33 6ZH H11 H10 H 0 1 N N N 51.066 42.364 123.392 4.378 -3.896 -0.516 H11 6ZH 34 6ZH H10 H11 H 0 1 N N N 51.665 40.846 123.331 6.001 -3.471 -0.426 H10 6ZH 35 6ZH H12 H12 H 0 1 N N N 50.805 43.218 127.599 6.087 0.996 0.487 H12 6ZH 36 6ZH H13 H13 H 0 1 N N N 53.465 33.164 128.233 -4.954 -0.225 1.763 H13 6ZH 37 6ZH H14 H14 H 0 1 N N N 51.845 33.260 127.462 -5.109 0.804 0.319 H14 6ZH 38 6ZH H15 H15 H 0 1 N N N 51.096 31.557 128.871 -3.909 -1.634 -0.451 H15 6ZH 39 6ZH H16 H16 H 0 1 N N N 54.532 31.294 130.910 -6.924 -0.375 0.771 H16 6ZH 40 6ZH H18 H17 H 0 1 N N N 52.882 29.736 131.215 -5.276 -3.245 -1.453 H18 6ZH 41 6ZH H17 H18 H 0 1 N N N 51.389 29.879 130.348 -6.942 -3.199 -1.241 H17 6ZH 42 6ZH H19 H19 H 0 1 N N N 54.286 32.614 129.815 -7.895 -1.538 0.046 H19 6ZH 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 6ZH N6 C6 SING N N 1 6ZH C6 C5 DOUB Y N 2 6ZH C6 N1 SING Y N 3 6ZH N7 C5 SING Y N 4 6ZH N7 C8 DOUB Y N 5 6ZH C5 C4 SING Y N 6 6ZH N1 C2 DOUB Y N 7 6ZH C8 N9 SING Y N 8 6ZH C4 N9 SING Y N 9 6ZH C4 N3 DOUB Y N 10 6ZH C2 N3 SING Y N 11 6ZH N9 "C1'" SING N N 12 6ZH "C7'" "N8'" SING N N 13 6ZH "C7'" "C6'" SING N N 14 6ZH "C1'" "C2'" SING N N 15 6ZH "C1'" "O4'" SING N N 16 6ZH "C2'" "O2'" SING N N 17 6ZH "C2'" "C3'" SING N N 18 6ZH "C5'" "C6'" DOUB N E 19 6ZH "C5'" "C4'" SING N N 20 6ZH "N8'" "C9'" SING N N 21 6ZH "O4'" "C4'" SING N N 22 6ZH "C4'" "C3'" SING N N 23 6ZH "C9'" N10 DOUB N N 24 6ZH "C9'" N11 SING N N 25 6ZH "C3'" "O3'" SING N N 26 6ZH "C6'" H1 SING N N 27 6ZH "C5'" H2 SING N N 28 6ZH "C4'" H3 SING N N 29 6ZH "C3'" H4 SING N N 30 6ZH "O3'" H5 SING N N 31 6ZH "C2'" H6 SING N N 32 6ZH "O2'" H7 SING N N 33 6ZH "C1'" H8 SING N N 34 6ZH C8 H9 SING N N 35 6ZH N6 H11 SING N N 36 6ZH N6 H10 SING N N 37 6ZH C2 H12 SING N N 38 6ZH "C7'" H13 SING N N 39 6ZH "C7'" H14 SING N N 40 6ZH "N8'" H15 SING N N 41 6ZH N10 H16 SING N N 42 6ZH N11 H18 SING N N 43 6ZH N11 H17 SING N N 44 6ZH N10 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 6ZH InChI InChI 1.03 "InChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/p+1/b2-1+/t6-,8-,9-,12-/m1/s1" 6ZH InChIKey InChI 1.03 FHVPFJNCKGYEAI-PVCWFOJLSA-O 6ZH SMILES_CANONICAL CACTVS 3.385 "NC(=[NH2+])NC/C=C/[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 6ZH SMILES CACTVS 3.385 "NC(=[NH2+])NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 6ZH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=[NH2+])N)O)O)N" 6ZH SMILES "OpenEye OEToolkits" 2.0.5 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC(=[NH2+])N)O)O)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 6ZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZH "Create component" 2016-07-30 EBI 6ZH "Initial release" 2017-06-21 RCSB #