data_NO7 # _chem_comp.id NO7 _chem_comp.name "9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N5 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-23 _chem_comp.pdbx_modified_date 2019-06-14 _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 465.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NO7 _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 6P2U _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 NO7 C10 C1 C 0 1 Y N N -1.268 12.867 -16.415 3.950 0.465 0.154 C10 NO7 1 NO7 C17 C2 C 0 1 N N N -6.285 9.183 -16.766 -2.098 -1.994 -0.320 C17 NO7 2 NO7 C01 C3 C 0 1 N N N 2.601 16.750 -18.320 7.651 4.531 -1.662 C01 NO7 3 NO7 C02 C4 C 0 1 N N N 2.250 16.025 -17.440 7.440 3.572 -1.019 C02 NO7 4 NO7 C03 C5 C 0 1 N N N 1.791 15.078 -16.306 7.176 2.369 -0.213 C03 NO7 5 NO7 C05 C6 C 0 1 Y N N 0.043 13.242 -16.668 5.291 0.860 0.295 C05 NO7 6 NO7 C07 C7 C 0 1 Y N N 0.514 11.023 -17.089 5.629 -0.920 1.724 C07 NO7 7 NO7 C09 C8 C 0 1 Y N N -1.676 11.490 -16.510 3.517 -0.676 0.851 C09 NO7 8 NO7 C12 C9 C 0 1 Y N N -3.475 12.661 -15.923 1.852 0.179 -0.314 C12 NO7 9 NO7 C14 C10 C 0 1 N N S -3.802 10.453 -16.159 1.304 -1.891 1.021 C14 NO7 10 NO7 C16 C11 C 0 1 N N R -4.921 8.619 -16.880 -0.570 -1.919 -0.340 C16 NO7 11 NO7 C27 C12 C 0 1 N N S -4.443 8.331 -15.513 0.044 -3.335 -0.486 C27 NO7 12 NO7 C29 C13 C 0 1 N N R -3.699 9.479 -15.060 1.449 -3.145 0.137 C29 NO7 13 NO7 N04 N1 N 0 1 N N N 0.410 14.654 -16.561 5.775 1.972 -0.372 N04 NO7 14 NO7 N06 N2 N 0 1 Y N N 0.931 12.308 -17.009 6.083 0.142 1.084 N06 NO7 15 NO7 N08 N3 N 0 1 Y N N -0.739 10.635 -16.848 4.384 -1.332 1.615 N08 NO7 16 NO7 N11 N4 N 0 1 Y N N -2.535 13.613 -16.014 2.886 0.936 -0.540 N11 NO7 17 NO7 N13 N5 N 0 1 Y N N -2.919 11.544 -16.202 2.192 -0.833 0.534 N13 NO7 18 NO7 O15 O1 O 0 1 N N N -3.936 9.637 -17.492 -0.066 -1.463 0.933 O15 NO7 19 NO7 O18 O2 O 0 1 N N N -6.687 9.799 -17.972 -2.639 -0.671 -0.302 O18 NO7 20 NO7 O20 O3 O 0 1 N N N -8.912 11.075 -17.668 -4.887 -0.892 -1.648 O20 NO7 21 NO7 O21 O4 O 0 1 N N N -8.525 10.244 -19.711 -4.839 -1.075 0.868 O21 NO7 22 NO7 O22 O5 O 0 1 N N N -9.115 8.528 -17.878 -4.464 1.213 -0.131 O22 NO7 23 NO7 O24 O6 O 0 1 N N N -10.600 6.545 -18.741 -5.206 3.614 0.643 O24 NO7 24 NO7 O25 O7 O 0 1 N N N -11.732 8.278 -17.743 -6.829 2.141 -0.809 O25 NO7 25 NO7 O26 O8 O 0 1 N N N -10.861 8.561 -19.844 -6.291 1.536 1.582 O26 NO7 26 NO7 O28 O9 O 0 1 N N N -3.614 7.115 -15.560 0.142 -3.709 -1.862 O28 NO7 27 NO7 O30 O10 O 0 1 N N N -2.303 9.109 -14.721 2.423 -2.927 -0.885 O30 NO7 28 NO7 P19 P1 P 0 1 N N N -8.318 9.913 -18.315 -4.221 -0.372 -0.278 P19 NO7 29 NO7 P23 P2 P 0 1 N N N -10.548 7.993 -18.539 -5.710 2.113 0.349 P23 NO7 30 NO7 H1 H1 H 0 1 N N N -6.297 9.931 -15.960 -2.448 -2.518 -1.209 H1 NO7 31 NO7 H2 H2 H 0 1 N N N -6.989 8.373 -16.525 -2.423 -2.531 0.571 H2 NO7 32 NO7 H3 H3 H 0 1 N N N 2.913 17.394 -19.102 7.839 5.390 -2.237 H3 NO7 33 NO7 H4 H4 H 0 1 N N N 2.447 14.196 -16.275 7.824 1.558 -0.547 H4 NO7 34 NO7 H5 H5 H 0 1 N N N 1.842 15.606 -15.342 7.376 2.584 0.837 H5 NO7 35 NO7 H6 H6 H 0 1 N N N 1.237 10.269 -17.364 6.307 -1.475 2.356 H6 NO7 36 NO7 H7 H7 H 0 1 N N N -4.512 12.810 -15.662 0.870 0.327 -0.740 H7 NO7 37 NO7 H8 H8 H 0 1 N N N -4.799 10.900 -16.033 1.550 -2.136 2.054 H8 NO7 38 NO7 H9 H9 H 0 1 N N N -4.932 7.702 -17.488 -0.229 -1.269 -1.146 H9 NO7 39 NO7 H10 H10 H 0 1 N N N -5.306 8.160 -14.853 -0.534 -4.069 0.075 H10 NO7 40 NO7 H11 H11 H 0 1 N N N -4.182 9.898 -14.165 1.717 -4.010 0.743 H11 NO7 41 NO7 H12 H12 H 0 1 N N N 0.141 15.080 -17.425 5.187 2.489 -0.945 H12 NO7 42 NO7 H13 H13 H 0 1 N N N -9.241 11.672 -18.329 -4.529 -0.473 -2.443 H13 NO7 43 NO7 H14 H14 H 0 1 N N N -10.819 6.359 -19.647 -5.906 4.213 0.937 H14 NO7 44 NO7 H15 H15 H 0 1 N N N -12.367 8.743 -18.275 -6.518 2.507 -1.648 H15 NO7 45 NO7 H16 H16 H 0 1 N N N -3.297 6.914 -14.687 0.521 -4.588 -2.004 H16 NO7 46 NO7 H17 H17 H 0 1 N N N -2.306 8.481 -14.008 2.555 -3.684 -1.472 H17 NO7 47 # # 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 NO7 O26 P23 DOUB N N 1 NO7 O21 P19 DOUB N N 2 NO7 O24 P23 SING N N 3 NO7 P23 O22 SING N N 4 NO7 P23 O25 SING N N 5 NO7 C01 C02 TRIP N N 6 NO7 P19 O18 SING N N 7 NO7 P19 O22 SING N N 8 NO7 P19 O20 SING N N 9 NO7 O18 C17 SING N N 10 NO7 O15 C16 SING N N 11 NO7 O15 C14 SING N N 12 NO7 C02 C03 SING N N 13 NO7 C07 N06 DOUB Y N 14 NO7 C07 N08 SING Y N 15 NO7 N06 C05 SING Y N 16 NO7 C16 C17 SING N N 17 NO7 C16 C27 SING N N 18 NO7 N08 C09 DOUB Y N 19 NO7 C05 N04 SING N N 20 NO7 C05 C10 DOUB Y N 21 NO7 N04 C03 SING N N 22 NO7 C09 C10 SING Y N 23 NO7 C09 N13 SING Y N 24 NO7 C10 N11 SING Y N 25 NO7 N13 C14 SING N N 26 NO7 N13 C12 SING Y N 27 NO7 C14 C29 SING N N 28 NO7 N11 C12 DOUB Y N 29 NO7 O28 C27 SING N N 30 NO7 C27 C29 SING N N 31 NO7 C29 O30 SING N N 32 NO7 C17 H1 SING N N 33 NO7 C17 H2 SING N N 34 NO7 C01 H3 SING N N 35 NO7 C03 H4 SING N N 36 NO7 C03 H5 SING N N 37 NO7 C07 H6 SING N N 38 NO7 C12 H7 SING N N 39 NO7 C14 H8 SING N N 40 NO7 C16 H9 SING N N 41 NO7 C27 H10 SING N N 42 NO7 C29 H11 SING N N 43 NO7 N04 H12 SING N N 44 NO7 O20 H13 SING N N 45 NO7 O24 H14 SING N N 46 NO7 O25 H15 SING N N 47 NO7 O28 H16 SING N N 48 NO7 O30 H17 SING N N 49 # # 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 NO7 SMILES ACDLabs 12.01 "c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O" NO7 InChI InChI 1.03 "InChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1" NO7 InChIKey InChI 1.03 DYWGWOPDXRINLT-HMMKDHSLSA-N NO7 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23" NO7 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23" NO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCNc1c2c(ncn1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O" NO7 SMILES "OpenEye OEToolkits" 2.0.7 "C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)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 NO7 "SYSTEMATIC NAME" ACDLabs 12.01 "9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine" NO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen 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 NO7 "Create component" 2019-05-23 RCSB NO7 "Initial release" 2019-06-19 RCSB ##