data_37H # _chem_comp.id 37H _chem_comp.name "(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N9 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-30 _chem_comp.pdbx_modified_date 2014-07-11 _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 437.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37H _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 4QQK _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 37H C4 C4 C 0 1 Y N N -10.269 28.147 9.927 4.131 -0.059 0.381 C4 37H 1 37H C5 C5 C 0 1 Y N N -9.407 27.768 10.882 4.589 -1.281 0.902 C5 37H 2 37H C6 C6 C 0 1 Y N N -9.742 26.821 11.766 5.926 -1.361 1.326 C6 37H 3 37H C8 C8 C 0 1 Y N N -8.476 29.335 9.702 2.503 -1.547 0.373 C8 37H 4 37H N1 N1 N 0 1 Y N N -10.918 26.180 11.699 6.692 -0.280 1.214 N1 37H 5 37H N3 N3 N 0 1 Y N N -11.469 27.556 9.825 4.971 0.968 0.308 N3 37H 6 37H O O O 0 1 N N N -10.614 28.037 -0.781 -4.366 -4.330 -1.444 O 37H 7 37H C C C 0 1 N N N -11.348 28.979 -0.359 -4.598 -3.780 -0.241 C 37H 8 37H OXT OXT O 0 1 N N N -11.738 29.980 -1.014 -4.604 -4.473 0.748 OXT 37H 9 37H CA CA C 0 1 N N S -11.861 28.798 1.070 -4.851 -2.299 -0.126 CA 37H 10 37H N N N 0 1 N N N -11.777 27.348 1.344 -5.532 -2.016 1.145 N 37H 11 37H CB CB C 0 1 N N N -11.124 29.615 2.162 -3.519 -1.549 -0.169 CB 37H 12 37H CAL CAL C 0 1 N N N -9.733 29.085 2.308 -3.782 -0.042 -0.177 CAL 37H 13 37H CAZ CAZ C 0 1 N N S -8.891 30.024 3.261 -2.451 0.709 -0.090 CAZ 37H 14 37H CAM CAM C 0 1 N N N -7.514 29.907 2.652 -2.720 2.209 0.045 CAM 37H 15 37H NAR NAR N 0 1 N N N -6.581 30.874 3.208 -3.403 2.471 1.314 NAR 37H 16 37H CAT CAT C 0 1 N N N -5.256 30.668 3.314 -3.659 3.765 1.702 CAT 37H 17 37H NAB NAB N 0 1 N N N -4.653 29.569 2.822 -3.294 4.758 0.940 NAB 37H 18 37H NAA NAA N 0 1 N N N -4.502 31.615 3.892 -4.300 4.011 2.893 NAA 37H 19 37H CAN CAN C 0 1 N N N -8.686 29.571 4.726 -1.634 0.448 -1.357 CAN 37H 20 37H CBC CBC C 0 1 N N R -9.955 29.641 5.608 -0.255 1.095 -1.217 CBC 37H 21 37H OAS OAS O 0 1 N N N -9.738 28.922 6.866 0.532 0.392 -0.230 OAS 37H 22 37H CBA CBA C 0 1 N N S -10.245 31.075 6.049 0.542 0.952 -2.532 CBA 37H 23 37H OAG OAG O 0 1 N N N -11.615 31.399 5.676 0.457 2.153 -3.302 OAG 37H 24 37H CBB CBB C 0 1 N N R -10.004 31.055 7.599 1.995 0.710 -2.066 CBB 37H 25 37H OAH OAH O 0 1 N N N -10.875 31.951 8.293 2.852 1.753 -2.534 OAH 37H 26 37H CBD CBD C 0 1 N N R -10.352 29.676 7.992 1.904 0.734 -0.525 CBD 37H 27 37H N9 N9 N 0 1 Y N N -9.707 29.106 9.194 2.813 -0.258 0.056 N9 37H 28 37H N7 N7 N 0 1 Y N N -8.303 28.517 10.755 3.548 -2.147 0.864 N7 37H 29 37H C2 C2 C 0 1 Y N N -11.821 26.547 10.728 6.216 0.846 0.717 C2 37H 30 37H N6 N6 N 0 1 N N N -8.841 26.497 12.704 6.434 -2.537 1.849 N6 37H 31 37H H1 H1 H 0 1 N N N -7.758 30.049 9.328 1.535 -2.005 0.231 H1 37H 32 37H H2 H2 H 0 1 N N N -10.389 28.193 -1.691 -4.209 -5.283 -1.468 H2 37H 33 37H H3 H3 H 0 1 N N N -12.920 29.096 1.089 -5.479 -1.972 -0.955 H3 37H 34 37H H4 H4 H 0 1 N N N -12.102 27.164 2.272 -6.443 -2.448 1.171 H4 37H 35 37H H5 H5 H 0 1 N N N -12.345 26.851 0.688 -4.969 -2.311 1.930 H5 37H 36 37H H7 H7 H 0 1 N N N -11.086 30.674 1.868 -2.927 -1.810 0.709 H7 37H 37 37H H8 H8 H 0 1 N N N -11.658 29.519 3.119 -2.974 -1.828 -1.071 H8 37H 38 37H H9 H9 H 0 1 N N N -9.773 28.073 2.737 -4.294 0.233 -1.099 H9 37H 39 37H H10 H10 H 0 1 N N N -9.253 29.046 1.319 -4.405 0.223 0.677 H10 37H 40 37H H11 H11 H 0 1 N N N -9.267 31.057 3.216 -1.894 0.360 0.780 H11 37H 41 37H H12 H12 H 0 1 N N N -7.592 30.073 1.567 -1.774 2.751 0.022 H12 37H 42 37H H13 H13 H 0 1 N N N -7.128 28.894 2.841 -3.348 2.541 -0.782 H13 37H 43 37H H14 H14 H 0 1 N N N -6.947 31.746 3.532 -3.674 1.732 1.880 H14 37H 44 37H H15 H15 H 0 1 N N N -3.662 29.594 2.955 -3.475 5.671 1.214 H15 37H 45 37H H16 H16 H 0 1 N N N -4.927 32.453 4.234 -4.572 3.272 3.459 H16 37H 46 37H H17 H17 H 0 1 N N N -3.515 31.483 3.981 -4.481 4.924 3.167 H17 37H 47 37H H18 H18 H 0 1 N N N -8.333 28.529 4.716 -1.519 -0.627 -1.500 H18 37H 48 37H H19 H19 H 0 1 N N N -7.918 30.215 5.179 -2.151 0.876 -2.216 H19 37H 49 37H H20 H20 H 0 1 N N N -10.816 29.230 5.060 -0.356 2.146 -0.946 H20 37H 50 37H H21 H21 H 0 1 N N N -9.532 31.766 5.576 0.179 0.102 -3.109 H21 37H 51 37H H22 H22 H 0 1 N N N -11.814 32.289 5.943 0.940 2.119 -4.139 H22 37H 52 37H H23 H23 H 0 1 N N N -8.946 31.270 7.812 2.350 -0.261 -2.413 H23 37H 53 37H H24 H24 H 0 1 N N N -10.697 31.908 9.225 2.898 1.822 -3.498 H24 37H 54 37H H25 H25 H 0 1 N N N -11.442 29.531 8.018 2.136 1.730 -0.147 H25 37H 55 37H H26 H26 H 0 1 N N N -12.785 26.064 10.664 6.873 1.701 0.645 H26 37H 56 37H H27 H27 H 0 1 N N N -9.202 25.758 13.273 5.865 -3.319 1.926 H27 37H 57 37H H28 H28 H 0 1 N N N -7.995 26.195 12.264 7.359 -2.580 2.138 H28 37H 58 # 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 37H OXT C DOUB N N 1 37H O C SING N N 2 37H C CA SING N N 3 37H CA N SING N N 4 37H CA CB SING N N 5 37H CB CAL SING N N 6 37H CAL CAZ SING N N 7 37H CAM NAR SING N N 8 37H CAM CAZ SING N N 9 37H NAB CAT DOUB N N 10 37H NAR CAT SING N N 11 37H CAZ CAN SING N N 12 37H CAT NAA SING N N 13 37H CAN CBC SING N N 14 37H CBC CBA SING N N 15 37H CBC OAS SING N N 16 37H OAG CBA SING N N 17 37H CBA CBB SING N N 18 37H OAS CBD SING N N 19 37H CBB CBD SING N N 20 37H CBB OAH SING N N 21 37H CBD N9 SING N N 22 37H N9 C8 SING Y N 23 37H N9 C4 SING Y N 24 37H C8 N7 DOUB Y N 25 37H N3 C4 DOUB Y N 26 37H N3 C2 SING Y N 27 37H C4 C5 SING Y N 28 37H C2 N1 DOUB Y N 29 37H N7 C5 SING Y N 30 37H C5 C6 DOUB Y N 31 37H N1 C6 SING Y N 32 37H C6 N6 SING N N 33 37H C8 H1 SING N N 34 37H O H2 SING N N 35 37H CA H3 SING N N 36 37H N H4 SING N N 37 37H N H5 SING N N 38 37H CB H7 SING N N 39 37H CB H8 SING N N 40 37H CAL H9 SING N N 41 37H CAL H10 SING N N 42 37H CAZ H11 SING N N 43 37H CAM H12 SING N N 44 37H CAM H13 SING N N 45 37H NAR H14 SING N N 46 37H NAB H15 SING N N 47 37H NAA H16 SING N N 48 37H NAA H17 SING N N 49 37H CAN H18 SING N N 50 37H CAN H19 SING N N 51 37H CBC H20 SING N N 52 37H CBA H21 SING N N 53 37H OAG H22 SING N N 54 37H CBB H23 SING N N 55 37H OAH H24 SING N N 56 37H CBD H25 SING N N 57 37H C2 H26 SING N N 58 37H N6 H27 SING N N 59 37H N6 H28 SING N N 60 # 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 37H SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O" 37H InChI InChI 1.03 "InChI=1S/C17H27N9O5/c18-8(16(29)30)2-1-7(4-22-17(20)21)3-9-11(27)12(28)15(31-9)26-6-25-10-13(19)23-5-24-14(10)26/h5-9,11-12,15,27-28H,1-4,18H2,(H,29,30)(H2,19,23,24)(H4,20,21,22)/t7-,8-,9+,11+,12+,15+/m0/s1" 37H InChIKey InChI 1.03 PRQKNHVENSAKGM-TVDBPQCTSA-N 37H SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[C@H](CNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O" 37H SMILES CACTVS 3.385 "N[CH](CC[CH](CNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O" 37H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\NC[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" 37H SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)CNC(=N)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 37H "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine" 37H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,5S)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-6-carbamimidamido-hexanoic 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 37H "Create component" 2014-06-30 RCSB 37H "Initial release" 2014-07-16 RCSB #