data_N37 # _chem_comp.id N37 _chem_comp.name "9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-01 _chem_comp.pdbx_modified_date 2019-10-18 _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 509.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N37 _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 6ORR _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 N37 C1 C1 C 0 1 Y N N -3.943 -2.823 -9.484 -4.247 -1.959 0.371 C1 N37 1 N37 C2 C2 C 0 1 Y N N -5.984 -2.689 -8.687 -5.220 -4.016 0.694 C2 N37 2 N37 C3 C3 C 0 1 Y N N -5.659 -1.856 -10.811 -6.514 -2.164 1.168 C3 N37 3 N37 C4 C4 C 0 1 Y N N -4.346 -2.206 -10.709 -5.436 -1.342 0.797 C4 N37 4 N37 C5 C5 C 0 1 Y N N -2.170 -2.678 -10.792 -4.026 0.234 0.317 C5 N37 5 N37 C6 C6 C 0 1 N N R -1.926 -3.646 -8.663 -2.000 -1.087 -0.403 C6 N37 6 N37 C7 C7 C 0 1 N N R -1.019 -4.694 -9.207 -1.972 -1.127 -1.947 C7 N37 7 N37 C8 C8 C 0 1 N N S 0.090 -4.772 -8.249 -0.687 -0.353 -2.319 C8 N37 8 N37 C9 C9 C 0 1 N N R 0.069 -3.504 -7.461 -0.092 0.063 -0.955 C9 N37 9 N37 C10 C10 C 0 1 N N N 1.379 -2.801 -7.589 0.532 1.457 -1.049 C10 N37 10 N37 C11 C11 C 0 1 N N S 2.370 -3.358 -6.567 1.179 1.817 0.290 C11 N37 11 N37 C12 C12 C 0 1 N N N 1.709 -3.446 -5.191 1.706 3.253 0.231 C12 N37 12 N37 C13 C13 C 0 1 N N N 2.790 -3.572 -4.117 0.531 4.222 0.086 C13 N37 13 N37 C14 C14 C 0 1 N N S 2.156 -3.833 -2.752 1.063 5.649 -0.066 C14 N37 14 N37 C15 C15 C 0 1 N N N 3.138 -3.405 -1.665 -0.088 6.589 -0.317 C15 N37 15 N37 C16 C16 C 0 1 N N N 3.578 -2.428 -6.491 2.294 0.896 0.560 C16 N37 16 N37 C17 C17 C 0 1 N N N 4.502 -1.689 -6.434 3.184 0.161 0.776 C17 N37 17 N37 C18 C18 C 0 1 Y N N 5.675 -0.716 -6.375 4.268 -0.736 1.039 C18 N37 18 N37 C19 C19 C 0 1 Y N N 6.832 -1.050 -5.690 5.017 -0.604 2.210 C19 N37 19 N37 C20 C20 C 0 1 Y N N 7.891 -0.156 -5.646 6.063 -1.469 2.466 C20 N37 20 N37 C21 C21 C 0 1 Y N N 7.791 1.069 -6.285 6.377 -2.467 1.566 C21 N37 21 N37 C22 C22 C 0 1 Y N N 6.633 1.401 -6.970 5.636 -2.611 0.391 C22 N37 22 N37 C23 C23 C 0 1 Y N N 5.576 0.509 -7.014 4.576 -1.745 0.129 C23 N37 23 N37 C24 C24 C 0 1 N N N 6.516 2.749 -7.679 5.974 -3.681 -0.572 C24 N37 24 N37 N1 N1 N 0 1 Y N N -2.700 -3.028 -9.683 -3.376 -0.940 0.080 N1 N37 25 N37 N2 N2 N 0 1 Y N N -4.723 -3.086 -8.446 -4.185 -3.286 0.336 N2 N37 26 N37 N3 N3 N 0 1 Y N N -6.461 -2.104 -9.795 -6.358 -3.482 1.100 N3 N37 27 N37 N4 N4 N 0 1 N N N -6.168 -1.223 -12.013 -7.709 -1.613 1.596 N4 N37 28 N37 N5 N5 N 0 1 Y N N -3.110 -2.115 -11.596 -5.234 -0.004 0.739 N5 N37 29 N37 N6 N6 N 0 1 N N N 0.919 -3.082 -2.625 1.759 6.045 1.165 N6 N37 30 N37 N7 N7 N 0 1 N N N 5.211 3.333 -7.923 6.997 -4.520 -0.315 N7 N37 31 N37 O1 O1 O 0 1 N N N -1.030 -2.678 -7.996 -1.217 0.073 -0.049 O1 N37 32 N37 O2 O2 O 0 1 N N N -1.699 -5.961 -9.275 -1.895 -2.477 -2.412 O2 N37 33 N37 O3 O3 O 0 1 N N N -0.116 -5.888 -7.361 0.222 -1.201 -3.024 O3 N37 34 N37 O4 O4 O 0 1 N N N 2.721 -2.825 -0.628 -0.649 6.653 -1.535 O4 N37 35 N37 O5 O5 O 0 1 N N N 4.369 -3.634 -1.811 -0.504 7.286 0.577 O5 N37 36 N37 O6 O6 O 0 1 N N N 7.492 3.317 -8.034 5.328 -3.805 -1.595 O6 N37 37 N37 H1 H1 H 0 1 N N N -6.697 -2.862 -7.895 -5.137 -5.092 0.654 H1 N37 38 N37 H2 H2 H 0 1 N N N -1.130 -2.810 -11.052 -3.600 1.217 0.180 H2 N37 39 N37 H3 H3 H 0 1 N N N -2.589 -4.101 -7.912 -1.549 -1.990 0.008 H3 N37 40 N37 H4 H4 H 0 1 N N N -0.649 -4.395 -10.199 -2.850 -0.630 -2.359 H4 N37 41 N37 H5 H5 H 0 1 N N N 1.048 -4.869 -8.780 -0.930 0.527 -2.914 H5 N37 42 N37 H6 H6 H 0 1 N N N -0.122 -3.734 -6.402 0.652 -0.664 -0.628 H6 N37 43 N37 H7 H7 H 0 1 N N N 1.777 -2.953 -8.603 1.290 1.463 -1.832 H7 N37 44 N37 H8 H8 H 0 1 N N N 1.235 -1.725 -7.409 -0.243 2.186 -1.287 H8 N37 45 N37 H9 H9 H 0 1 N N N 2.697 -4.360 -6.882 0.438 1.735 1.085 H9 N37 46 N37 H10 H10 H 0 1 N N N 1.115 -2.538 -5.010 2.251 3.477 1.148 H10 N37 47 N37 H11 H11 H 0 1 N N N 1.051 -4.327 -5.155 2.373 3.360 -0.624 H11 N37 48 N37 H12 H12 H 0 1 N N N 3.459 -4.407 -4.372 -0.052 3.956 -0.796 H12 N37 49 N37 H13 H13 H 0 1 N N N 3.370 -2.638 -4.075 -0.101 4.162 0.972 H13 N37 50 N37 H14 H14 H 0 1 N N N 1.955 -4.910 -2.650 1.757 5.690 -0.905 H14 N37 51 N37 H15 H15 H 0 1 N N N 6.909 -2.005 -5.191 4.776 0.175 2.918 H15 N37 52 N37 H16 H16 H 0 1 N N N 8.794 -0.415 -5.113 6.639 -1.362 3.373 H16 N37 53 N37 H17 H17 H 0 1 N N N 8.616 1.765 -6.249 7.197 -3.140 1.772 H17 N37 54 N37 H18 H18 H 0 1 N N N 4.673 0.768 -7.547 4.000 -1.852 -0.778 H18 N37 55 N37 H19 H19 H 0 1 N N N -7.145 -1.041 -11.906 -7.810 -0.649 1.642 H19 N37 56 N37 H20 H20 H 0 1 N N N -5.684 -0.362 -12.167 -8.446 -2.191 1.850 H20 N37 57 N37 H21 H21 H 0 1 N N N 0.512 -3.259 -1.729 2.175 6.959 1.067 H21 N37 58 N37 H22 H22 H 0 1 N N N 1.111 -2.105 -2.716 1.137 6.014 1.959 H22 N37 59 N37 H24 H24 H 0 1 N N N 5.137 4.214 -8.390 7.512 -4.422 0.501 H24 N37 60 N37 H25 H25 H 0 1 N N N 4.385 2.855 -7.624 7.218 -5.223 -0.947 H25 N37 61 N37 H26 H26 H 0 1 N N N -1.109 -6.619 -9.623 -1.874 -2.560 -3.375 H26 N37 62 N37 H27 H27 H 0 1 N N N 0.603 -5.937 -6.742 -0.125 -1.540 -3.860 H27 N37 63 N37 H28 H28 H 0 1 N N N 3.455 -2.627 -0.058 -1.333 7.323 -1.668 H28 N37 64 # # 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 N37 N4 C3 SING N N 1 N37 N5 C5 DOUB Y N 2 N37 N5 C4 SING Y N 3 N37 C3 C4 DOUB Y N 4 N37 C3 N3 SING Y N 5 N37 C5 N1 SING Y N 6 N37 C4 C1 SING Y N 7 N37 N3 C2 DOUB Y N 8 N37 N1 C1 SING Y N 9 N37 N1 C6 SING N N 10 N37 C1 N2 DOUB Y N 11 N37 O2 C7 SING N N 12 N37 C7 C6 SING N N 13 N37 C7 C8 SING N N 14 N37 C2 N2 SING Y N 15 N37 C6 O1 SING N N 16 N37 C8 C9 SING N N 17 N37 C8 O3 SING N N 18 N37 O6 C24 DOUB N N 19 N37 O1 C9 SING N N 20 N37 N7 C24 SING N N 21 N37 C24 C22 SING N N 22 N37 C10 C9 SING N N 23 N37 C10 C11 SING N N 24 N37 C23 C22 DOUB Y N 25 N37 C23 C18 SING Y N 26 N37 C22 C21 SING Y N 27 N37 C11 C16 SING N N 28 N37 C11 C12 SING N N 29 N37 C16 C17 TRIP N N 30 N37 C17 C18 SING N N 31 N37 C18 C19 DOUB Y N 32 N37 C21 C20 DOUB Y N 33 N37 C19 C20 SING Y N 34 N37 C12 C13 SING N N 35 N37 C13 C14 SING N N 36 N37 C14 N6 SING N N 37 N37 C14 C15 SING N N 38 N37 O5 C15 DOUB N N 39 N37 C15 O4 SING N N 40 N37 C2 H1 SING N N 41 N37 C5 H2 SING N N 42 N37 C6 H3 SING N N 43 N37 C7 H4 SING N N 44 N37 C8 H5 SING N N 45 N37 C9 H6 SING N N 46 N37 C10 H7 SING N N 47 N37 C10 H8 SING N N 48 N37 C11 H9 SING N N 49 N37 C12 H10 SING N N 50 N37 C12 H11 SING N N 51 N37 C13 H12 SING N N 52 N37 C13 H13 SING N N 53 N37 C14 H14 SING N N 54 N37 C19 H15 SING N N 55 N37 C20 H16 SING N N 56 N37 C21 H17 SING N N 57 N37 C23 H18 SING N N 58 N37 N4 H19 SING N N 59 N37 N4 H20 SING N N 60 N37 N6 H21 SING N N 61 N37 N6 H22 SING N N 62 N37 N7 H24 SING N N 63 N37 N7 H25 SING N N 64 N37 O2 H26 SING N N 65 N37 O3 H27 SING N N 66 N37 O4 H28 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 N37 SMILES ACDLabs 12.01 "c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N" N37 InChI InChI 1.03 "InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1" N37 InChIKey InChI 1.03 QRKSTGPKAQGBDD-GGPTZFPQSA-N N37 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O" N37 SMILES CACTVS 3.385 "N[CH](CC[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O" N37 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#C[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" N37 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#CC(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)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 N37 "SYSTEMATIC NAME" ACDLabs 12.01 "9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine" N37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},5~{S})-7-(3-aminocarbonylphenyl)-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-hept-6-ynoic 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 N37 "Create component" 2019-05-01 RCSB N37 "Initial release" 2019-10-23 RCSB ##