data_K15 # _chem_comp.id K15 _chem_comp.name "5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H33 N7 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-01 _chem_comp.pdbx_modified_date 2013-03-22 _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 451.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K15 _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 3VUZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 K15 O O O 0 1 N N N -38.410 6.424 -22.259 -2.903 5.118 -1.458 O K15 1 K15 C C C 0 1 N N N -38.163 5.752 -21.239 -2.935 4.736 -0.312 C K15 2 K15 CA CA C 0 1 N N S -38.037 4.251 -21.371 -3.625 3.441 0.031 CA K15 3 K15 N N N 0 1 N N N -38.260 3.851 -22.758 -4.532 3.064 -1.062 N K15 4 K15 CB CB C 0 1 N N N -36.658 3.771 -20.907 -2.579 2.342 0.228 CB K15 5 K15 CG CG C 0 1 N N N -36.623 2.276 -20.593 -3.266 1.065 0.716 CG K15 6 K15 ND ND N 0 1 N N N -37.193 2.021 -19.255 -2.283 -0.025 0.784 ND K15 7 K15 CE CE C 0 1 N N N -36.095 1.906 -18.273 -2.951 -1.330 0.874 CE K15 8 K15 C11 C11 C 0 1 N N N -35.692 0.467 -17.970 -3.711 -1.605 -0.425 C11 K15 9 K15 C12 C12 C 0 1 N N N -34.301 0.423 -17.352 -4.405 -2.965 -0.331 C12 K15 10 K15 C13 C13 C 0 1 N N N -34.219 -0.579 -16.205 -5.166 -3.240 -1.630 C13 K15 11 K15 C14 C14 C 0 1 N N N -34.255 -2.032 -16.671 -5.860 -4.600 -1.536 C14 K15 12 K15 C15 C15 C 0 1 N N N -34.651 -2.934 -15.525 -6.621 -4.875 -2.835 C15 K15 13 K15 "C5'" "C5'" C 0 1 N N N -38.048 0.819 -19.266 -1.356 0.171 1.906 "C5'" K15 14 K15 "C4'" "C4'" C 0 1 N N R -39.457 1.313 -19.569 -0.132 -0.727 1.719 "C4'" K15 15 K15 "O4'" "O4'" O 0 1 N N N -39.590 1.515 -20.981 0.615 -0.322 0.551 "O4'" K15 16 K15 "C1'" "C1'" C 0 1 N N R -40.727 0.829 -21.488 1.941 -0.862 0.742 "C1'" K15 17 K15 "C2'" "C2'" C 0 1 N N R -41.573 0.475 -20.283 2.246 -0.640 2.240 "C2'" K15 18 K15 "O2'" "O2'" O 0 1 N N N -42.520 1.545 -20.096 2.979 -1.746 2.771 "O2'" K15 19 K15 "C3'" "C3'" C 0 1 N N S -40.567 0.364 -19.153 0.851 -0.549 2.898 "C3'" K15 20 K15 "O3'" "O3'" O 0 1 N N N -41.127 0.781 -17.901 0.680 -1.597 3.855 "O3'" K15 21 K15 N9 N9 N 0 1 Y N N -40.214 -0.352 -22.219 2.909 -0.141 -0.088 N9 K15 22 K15 C8 C8 C 0 1 Y N N -38.960 -0.838 -22.169 2.787 1.138 -0.543 C8 K15 23 K15 N7 N7 N 0 1 Y N N -38.808 -1.906 -22.994 3.831 1.460 -1.251 N7 K15 24 K15 C5 C5 C 0 1 Y N N -39.990 -2.109 -23.603 4.687 0.411 -1.295 C5 K15 25 K15 C6 C6 C 0 1 Y N N -40.533 -3.070 -24.591 5.940 0.182 -1.888 C6 K15 26 K15 N6 N6 N 0 1 N N N -39.773 -4.057 -25.116 6.558 1.166 -2.639 N6 K15 27 K15 C4 C4 C 0 1 Y N N -40.905 -1.076 -23.099 4.109 -0.627 -0.544 C4 K15 28 K15 N3 N3 N 0 1 Y N N -42.179 -1.055 -23.548 4.759 -1.781 -0.430 N3 K15 29 K15 C2 C2 C 0 1 Y N N -42.595 -1.963 -24.443 5.927 -1.953 -1.010 C2 K15 30 K15 N1 N1 N 0 1 Y N N -41.819 -2.933 -24.952 6.517 -1.002 -1.712 N1 K15 31 K15 OXT OXT O 0 1 N N N -38.023 6.285 -20.117 -2.352 5.462 0.654 OXT K15 32 K15 H1 H1 H 0 1 N N N -38.798 3.780 -20.732 -4.197 3.566 0.951 H1 K15 33 K15 H2 H2 H 0 1 N N N -38.175 2.858 -22.837 -5.271 3.743 -1.169 H2 K15 34 K15 H3 H3 H 0 1 N N N -39.177 4.130 -23.042 -4.025 2.942 -1.926 H3 K15 35 K15 H5 H5 H 0 1 N N N -35.928 3.980 -21.703 -2.077 2.144 -0.720 H5 K15 36 K15 H6 H6 H 0 1 N N N -36.380 4.327 -19.999 -1.846 2.666 0.966 H6 K15 37 K15 H7 H7 H 0 1 N N N -37.211 1.733 -21.348 -3.688 1.236 1.707 H7 K15 38 K15 H8 H8 H 0 1 N N N -35.581 1.924 -20.617 -4.063 0.793 0.024 H8 K15 39 K15 H10 H10 H 0 1 N N N -35.217 2.436 -18.670 -2.204 -2.110 1.030 H10 K15 40 K15 H11 H11 H 0 1 N N N -36.417 2.381 -17.335 -3.650 -1.324 1.710 H11 K15 41 K15 H12 H12 H 0 1 N N N -36.415 0.029 -17.266 -4.457 -0.826 -0.581 H12 K15 42 K15 H13 H13 H 0 1 N N N -35.692 -0.114 -18.904 -3.011 -1.612 -1.261 H13 K15 43 K15 H14 H14 H 0 1 N N N -33.576 0.135 -18.128 -3.659 -3.744 -0.175 H14 K15 44 K15 H15 H15 H 0 1 N N N -34.050 1.423 -16.969 -5.105 -2.959 0.505 H15 K15 45 K15 H16 H16 H 0 1 N N N -33.279 -0.410 -15.660 -5.912 -2.461 -1.787 H16 K15 46 K15 H17 H17 H 0 1 N N N -35.070 -0.407 -15.530 -4.466 -3.247 -2.466 H17 K15 47 K15 H18 H18 H 0 1 N N N -34.987 -2.135 -17.485 -5.115 -5.379 -1.380 H18 K15 48 K15 H19 H19 H 0 1 N N N -33.258 -2.322 -17.035 -6.560 -4.594 -0.700 H19 K15 49 K15 H20 H20 H 0 1 N N N -34.674 -3.978 -15.871 -5.921 -4.882 -3.671 H20 K15 50 K15 H21 H21 H 0 1 N N N -33.919 -2.834 -14.710 -7.116 -5.844 -2.768 H21 K15 51 K15 H22 H22 H 0 1 N N N -35.648 -2.647 -15.160 -7.367 -4.096 -2.992 H22 K15 52 K15 H23 H23 H 0 1 N N N -38.020 0.320 -18.286 -1.040 1.214 1.939 H23 K15 53 K15 H24 H24 H 0 1 N N N -37.713 0.118 -20.044 -1.856 -0.086 2.840 H24 K15 54 K15 H25 H25 H 0 1 N N N -39.606 2.269 -19.047 -0.437 -1.770 1.634 H25 K15 55 K15 H26 H26 H 0 1 N N N -41.304 1.473 -22.168 1.956 -1.926 0.505 H26 K15 56 K15 H27 H27 H 0 1 N N N -42.080 -0.489 -20.440 2.799 0.288 2.384 H27 K15 57 K15 H28 H28 H 0 1 N N N -43.069 1.355 -19.345 3.197 -1.659 3.709 H28 K15 58 K15 H29 H29 H 0 1 N N N -40.180 -0.664 -19.093 0.712 0.425 3.367 H29 K15 59 K15 H30 H30 H 0 1 N N N -40.472 0.699 -17.218 1.272 -1.534 4.616 H30 K15 60 K15 H31 H31 H 0 1 N N N -38.174 -0.430 -21.551 1.948 1.788 -0.346 H31 K15 61 K15 H32 H32 H 0 1 N N N -40.321 -4.596 -25.756 6.127 2.026 -2.760 H32 K15 62 K15 H33 H33 H 0 1 N N N -38.994 -3.657 -25.599 7.423 0.996 -3.043 H33 K15 63 K15 H34 H34 H 0 1 N N N -43.621 -1.910 -24.776 6.429 -2.902 -0.897 H34 K15 64 K15 H35 H35 H 0 1 N N N -38.134 7.225 -20.196 -1.854 6.243 0.377 H35 K15 65 # 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 K15 N6 C6 SING N N 1 K15 N1 C6 DOUB Y N 2 K15 N1 C2 SING Y N 3 K15 C6 C5 SING Y N 4 K15 C2 N3 DOUB Y N 5 K15 C5 C4 DOUB Y N 6 K15 C5 N7 SING Y N 7 K15 N3 C4 SING Y N 8 K15 C4 N9 SING Y N 9 K15 N7 C8 DOUB Y N 10 K15 N CA SING N N 11 K15 O C DOUB N N 12 K15 N9 C8 SING Y N 13 K15 N9 "C1'" SING N N 14 K15 "C1'" "O4'" SING N N 15 K15 "C1'" "C2'" SING N N 16 K15 CA C SING N N 17 K15 CA CB SING N N 18 K15 C OXT SING N N 19 K15 "O4'" "C4'" SING N N 20 K15 CB CG SING N N 21 K15 CG ND SING N N 22 K15 "C2'" "O2'" SING N N 23 K15 "C2'" "C3'" SING N N 24 K15 "C4'" "C5'" SING N N 25 K15 "C4'" "C3'" SING N N 26 K15 "C5'" ND SING N N 27 K15 ND CE SING N N 28 K15 "C3'" "O3'" SING N N 29 K15 CE C11 SING N N 30 K15 C11 C12 SING N N 31 K15 C12 C13 SING N N 32 K15 C14 C13 SING N N 33 K15 C14 C15 SING N N 34 K15 CA H1 SING N N 35 K15 N H2 SING N N 36 K15 N H3 SING N N 37 K15 CB H5 SING N N 38 K15 CB H6 SING N N 39 K15 CG H7 SING N N 40 K15 CG H8 SING N N 41 K15 CE H10 SING N N 42 K15 CE H11 SING N N 43 K15 C11 H12 SING N N 44 K15 C11 H13 SING N N 45 K15 C12 H14 SING N N 46 K15 C12 H15 SING N N 47 K15 C13 H16 SING N N 48 K15 C13 H17 SING N N 49 K15 C14 H18 SING N N 50 K15 C14 H19 SING N N 51 K15 C15 H20 SING N N 52 K15 C15 H21 SING N N 53 K15 C15 H22 SING N N 54 K15 "C5'" H23 SING N N 55 K15 "C5'" H24 SING N N 56 K15 "C4'" H25 SING N N 57 K15 "C1'" H26 SING N N 58 K15 "C2'" H27 SING N N 59 K15 "O2'" H28 SING N N 60 K15 "C3'" H29 SING N N 61 K15 "O3'" H30 SING N N 62 K15 C8 H31 SING N N 63 K15 N6 H32 SING N N 64 K15 N6 H33 SING N N 65 K15 C2 H34 SING N N 66 K15 OXT H35 SING N N 67 # 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 K15 SMILES ACDLabs 12.01 "O=C(O)C(N)CCN(CCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O" K15 InChI InChI 1.03 "InChI=1S/C20H33N7O5/c1-2-3-4-5-7-26(8-6-12(21)20(30)31)9-13-15(28)16(29)19(32-13)27-11-25-14-17(22)23-10-24-18(14)27/h10-13,15-16,19,28-29H,2-9,21H2,1H3,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1" K15 InChIKey InChI 1.03 PUFLVFWUSGLSNL-BPAMBQHCSA-N K15 SMILES_CANONICAL CACTVS 3.370 "CCCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" K15 SMILES CACTVS 3.370 "CCCCCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" K15 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" K15 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)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 K15 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine" K15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-hexyl-amino]-2-azanyl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K15 "Create component" 2012-08-01 PDBJ K15 "Initial release" 2013-03-27 RCSB #