data_6L1 # _chem_comp.id 6L1 _chem_comp.name "5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N6 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-26 _chem_comp.pdbx_modified_date 2017-03-17 _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 432.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6L1 _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 5JJQ _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 6L1 C1 C4 C 0 1 Y N N -11.658 4.409 7.213 4.653 -0.648 0.395 C1 6L1 1 6L1 C2 C5 C 0 1 Y N N -11.547 3.258 6.486 5.097 -1.702 -0.421 C2 6L1 2 6L1 C3 C6 C 0 1 Y N N -12.668 2.583 6.166 6.363 -2.254 -0.162 C3 6L1 3 6L1 C4 C8 C 0 1 Y N N -9.572 4.076 6.817 3.125 -1.131 -1.119 C4 6L1 4 6L1 N1 N1 N 0 1 Y N N -13.867 3.002 6.532 7.078 -1.755 0.840 N1 6L1 5 6L1 N2 N3 N 0 1 Y N N -12.836 4.883 7.618 5.441 -0.212 1.372 N2 6L1 6 6L1 C5 CAA C 0 1 N N N -4.657 1.501 3.215 -8.490 -2.197 1.705 C5 6L1 7 6L1 C6 CAW C 0 1 N N S -4.742 2.922 3.842 -7.617 -1.446 0.698 C6 6L1 8 6L1 N3 NAC N 0 1 N N N -3.610 3.172 4.715 -7.615 -2.166 -0.582 N3 6L1 9 6L1 C7 CAL C 0 1 N N N -5.984 3.086 4.653 -6.187 -1.352 1.233 C7 6L1 10 6L1 C8 CAS C 0 1 N N N -5.967 4.562 5.133 -5.356 -0.507 0.302 C8 6L1 11 6L1 O1 OAD O 0 1 N N N -6.955 5.263 5.049 -5.857 -0.029 -0.688 O1 6L1 12 6L1 O2 OAQ O 0 1 N N N -4.809 5.085 5.564 -4.060 -0.286 0.572 O2 6L1 13 6L1 P1 PBC P 0 1 N N N -4.800 6.508 6.379 -3.241 0.627 -0.471 P1 6L1 14 6L1 O3 OAH O 0 1 N N N -4.569 7.732 5.331 -3.934 1.923 -0.642 O3 6L1 15 6L1 O4 OAE O 0 1 N N N -3.637 6.424 7.336 -3.156 -0.127 -1.891 O4 6L1 16 6L1 O5 O5* O 0 1 N N N -6.331 6.732 7.012 -1.754 0.882 0.091 O5 6L1 17 6L1 C9 C5* C 0 1 N N N -6.562 6.680 8.414 -0.814 1.742 -0.556 C9 6L1 18 6L1 C10 C4* C 0 1 N N R -8.067 6.891 8.721 0.493 1.758 0.238 C10 6L1 19 6L1 O6 O4* O 0 1 N N N -9.027 6.812 7.678 1.163 0.484 0.128 O6 6L1 20 6L1 C11 C3* C 0 1 N N S -8.627 5.911 9.746 1.481 2.777 -0.373 C11 6L1 21 6L1 O7 O3* O 0 1 N N N -8.217 6.275 11.106 1.446 4.006 0.355 O7 6L1 22 6L1 C12 C2* C 0 1 N N R -10.089 6.099 9.629 2.861 2.098 -0.224 C12 6L1 23 6L1 O8 O2* O 0 1 N N N -10.325 7.319 10.232 3.720 2.888 0.601 O8 6L1 24 6L1 C13 C1* C 0 1 N N R -10.283 6.222 8.201 2.544 0.750 0.460 C13 6L1 25 6L1 N4 N9 N 0 1 Y N N -10.446 4.910 7.437 3.409 -0.307 -0.071 N4 6L1 26 6L1 N5 N7 N 0 1 Y N N -10.240 3.061 6.236 4.119 -1.944 -1.327 N5 6L1 27 6L1 C14 C2 C 0 1 Y N N -13.984 4.198 7.303 6.618 -0.763 1.581 C14 6L1 28 6L1 N6 N6 N 0 1 N N N -12.602 1.488 5.458 6.853 -3.294 -0.933 N6 6L1 29 6L1 H1 H1 H 0 1 N N N -8.500 4.207 6.793 2.213 -1.107 -1.697 H1 6L1 30 6L1 H2 H2 H 0 1 N N N -3.732 1.414 2.626 -8.491 -1.663 2.655 H2 6L1 31 6L1 H3 H3 H 0 1 N N N -4.653 0.747 4.016 -9.509 -2.264 1.324 H3 6L1 32 6L1 H4 H4 H 0 1 N N N -5.526 1.337 2.560 -8.091 -3.201 1.854 H4 6L1 33 6L1 H5 H5 H 0 1 N N N -4.747 3.659 3.025 -8.016 -0.442 0.550 H5 6L1 34 6L1 H6 H6 H 0 1 N N N -3.686 4.089 5.106 -7.097 -1.657 -1.283 H6 6L1 35 6L1 H7 H7 H 0 1 N N N -3.602 2.496 5.452 -7.249 -3.100 -0.470 H7 6L1 36 6L1 H9 H9 H 0 1 N N N -6.875 2.891 4.038 -6.198 -0.897 2.224 H9 6L1 37 6L1 H10 H10 H 0 1 N N N -5.976 2.401 5.513 -5.757 -2.352 1.298 H10 6L1 38 6L1 H11 H11 H 0 1 N N N -3.007 7.105 7.130 -2.713 -0.986 -1.855 H11 6L1 39 6L1 H12 H12 H 0 1 N N N -6.248 5.698 8.797 -0.623 1.377 -1.565 H12 6L1 40 6L1 H13 H13 H 0 1 N N N -5.977 7.470 8.907 -1.221 2.752 -0.607 H13 6L1 41 6L1 H14 H14 H 0 1 N N N -8.148 7.891 9.172 0.299 1.998 1.283 H14 6L1 42 6L1 H15 H15 H 0 1 N N N -8.334 4.880 9.498 1.250 2.950 -1.424 H15 6L1 43 6L1 H16 H16 H 0 1 N N N -8.578 5.650 11.724 2.047 4.682 0.014 H16 6L1 44 6L1 H17 H17 H 0 1 N N N -10.655 5.264 10.068 3.315 1.936 -1.201 H17 6L1 45 6L1 H18 H18 H 0 1 N N N -10.198 7.239 11.170 3.904 3.769 0.248 H18 6L1 46 6L1 H19 H19 H 0 1 N N N -11.133 6.884 7.980 2.665 0.834 1.540 H19 6L1 47 6L1 H20 H20 H 0 1 N N N -14.950 4.555 7.630 7.233 -0.388 2.386 H20 6L1 48 6L1 H21 H21 H 0 1 N N N -13.524 1.133 5.305 6.321 -3.650 -1.662 H21 6L1 49 6L1 H22 H22 H 0 1 N N N -12.171 1.686 4.578 7.728 -3.667 -0.744 H22 6L1 50 # 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 6L1 C5 C6 SING N N 1 6L1 C6 C7 SING N N 2 6L1 C6 N3 SING N N 3 6L1 C7 C8 SING N N 4 6L1 O1 C8 DOUB N N 5 6L1 C8 O2 SING N N 6 6L1 O3 P1 DOUB N N 7 6L1 N6 C3 SING N N 8 6L1 O2 P1 SING N N 9 6L1 C3 C2 DOUB Y N 10 6L1 C3 N1 SING Y N 11 6L1 N5 C2 SING Y N 12 6L1 N5 C4 DOUB Y N 13 6L1 P1 O5 SING N N 14 6L1 P1 O4 SING N N 15 6L1 C2 C1 SING Y N 16 6L1 N1 C14 DOUB Y N 17 6L1 C4 N4 SING Y N 18 6L1 O5 C9 SING N N 19 6L1 C1 N4 SING Y N 20 6L1 C1 N2 DOUB Y N 21 6L1 C14 N2 SING Y N 22 6L1 N4 C13 SING N N 23 6L1 O6 C13 SING N N 24 6L1 O6 C10 SING N N 25 6L1 C13 C12 SING N N 26 6L1 C9 C10 SING N N 27 6L1 C10 C11 SING N N 28 6L1 C12 C11 SING N N 29 6L1 C12 O8 SING N N 30 6L1 C11 O7 SING N N 31 6L1 C4 H1 SING N N 32 6L1 C5 H2 SING N N 33 6L1 C5 H3 SING N N 34 6L1 C5 H4 SING N N 35 6L1 C6 H5 SING N N 36 6L1 N3 H6 SING N N 37 6L1 N3 H7 SING N N 38 6L1 C7 H9 SING N N 39 6L1 C7 H10 SING N N 40 6L1 O4 H11 SING N N 41 6L1 C9 H12 SING N N 42 6L1 C9 H13 SING N N 43 6L1 C10 H14 SING N N 44 6L1 C11 H15 SING N N 45 6L1 O7 H16 SING N N 46 6L1 C12 H17 SING N N 47 6L1 O8 H18 SING N N 48 6L1 C13 H19 SING N N 49 6L1 C14 H20 SING N N 50 6L1 N6 H21 SING N N 51 6L1 N6 H22 SING N N 52 # 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 6L1 SMILES ACDLabs 12.01 "c21n(cnc1c(ncn2)N)C3OC(COP(OC(CC(C)N)=O)(O)=O)C(O)C3O" 6L1 InChI InChI 1.03 "InChI=1S/C14H21N6O8P/c1-6(15)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-7,10-11,14,22-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7+,10+,11+,14+/m0/s1" 6L1 InChIKey InChI 1.03 LUQUWKZWZFRYGL-LTOLZBHSSA-N 6L1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 6L1 SMILES CACTVS 3.385 "C[CH](N)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 6L1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N" 6L1 SMILES "OpenEye OEToolkits" 2.0.4 "CC(CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)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 6L1 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine" 6L1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-azanylbutanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6L1 "Create component" 2016-04-26 RCSB 6L1 "Initial release" 2017-03-22 RCSB #