data_8L7 # _chem_comp.id 8L7 _chem_comp.name "N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 Cl N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _chem_comp.pdbx_modified_date 2017-02-24 _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 475.965 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8L7 _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 5URQ _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 8L7 C1 C1 C 0 1 Y N N 16.961 7.058 1.423 -5.403 0.443 0.521 C1 8L7 1 8L7 C10 C2 C 0 1 N N N 15.962 9.201 3.570 -1.877 1.342 -0.136 C10 8L7 2 8L7 C11 C3 C 0 1 N N N 15.740 7.968 1.398 -4.247 1.405 0.424 C11 8L7 3 8L7 C12 C4 C 0 1 N N N 14.491 7.185 1.820 -4.569 2.485 -0.611 C12 8L7 4 8L7 C13 C5 C 0 1 N N N 15.579 8.454 -0.037 -4.011 2.059 1.786 C13 8L7 5 8L7 C17 C6 C 0 1 Y N N 16.269 10.814 5.411 0.463 1.340 -0.569 C17 8L7 6 8L7 C18 C7 C 0 1 Y N N 16.593 12.164 5.651 0.518 2.667 -0.974 C18 8L7 7 8L7 C19 C8 C 0 1 Y N N 16.669 12.722 6.925 1.732 3.326 -1.025 C19 8L7 8 8L7 C2 C9 C 0 1 Y N N 16.876 5.655 1.466 -6.501 0.759 1.301 C2 8L7 9 8L7 C20 C10 C 0 1 Y N N 16.409 11.911 8.022 2.895 2.667 -0.673 C20 8L7 10 8L7 C21 C11 C 0 1 Y N N 16.080 10.475 7.784 2.846 1.338 -0.266 C21 8L7 11 8L7 C22 C12 C 0 1 Y N N 16.004 9.976 6.487 1.629 0.674 -0.215 C22 8L7 12 8L7 C24 C13 C 0 1 N N S 16.639 9.065 9.798 3.957 -0.688 0.632 C24 8L7 13 8L7 C25 C14 C 0 1 N N R 16.461 7.616 9.428 5.095 -0.900 1.654 C25 8L7 14 8L7 C26 C15 C 0 1 N N S 16.470 6.925 10.761 5.542 -2.356 1.353 C26 8L7 15 8L7 C27 C16 C 0 1 N N R 15.819 7.921 11.692 5.321 -2.420 -0.179 C27 8L7 16 8L7 C29 C17 C 0 1 N N N 16.382 7.785 13.105 5.104 -3.868 -0.624 C29 8L7 17 8L7 C3 C18 C 0 1 Y N N 18.033 4.882 1.507 -7.565 -0.119 1.396 C3 8L7 18 8L7 C4 C19 C 0 1 Y N N 19.282 5.494 1.490 -7.539 -1.317 0.713 C4 8L7 19 8L7 C5 C20 C 0 1 Y N N 19.369 6.884 1.434 -6.435 -1.642 -0.076 C5 8L7 20 8L7 C6 C21 C 0 1 Y N N 18.223 7.658 1.401 -5.366 -0.749 -0.172 C6 8L7 21 8L7 C7 C22 C 0 1 N N N 20.679 7.612 1.420 -6.399 -2.924 -0.811 C7 8L7 22 8L7 C8 C23 C 0 1 N N N 20.656 8.935 1.287 -6.366 -4.226 -0.053 C8 8L7 23 8L7 C9 C24 C 0 1 N N N 21.828 6.966 1.552 -6.397 -2.928 -2.136 C9 8L7 24 8L7 N3 N1 N 0 1 N N N 16.001 9.143 2.239 -3.041 0.680 0.014 N3 8L7 25 8L7 N34 N2 N 0 1 N N N 15.763 9.666 8.823 4.022 0.671 0.089 N34 8L7 26 8L7 N4 N3 N 0 1 N N N 16.242 10.395 4.104 -0.767 0.675 -0.512 N4 8L7 27 8L7 O2 O1 O 0 1 N N N 15.677 8.222 4.232 -1.826 2.539 0.068 O2 8L7 28 8L7 O3 O2 O 0 1 N N N 16.063 9.203 11.109 4.139 -1.641 -0.421 O3 8L7 29 8L7 O4 O3 O 0 1 N N N 15.152 7.499 8.848 6.165 0.019 1.422 O4 8L7 30 8L7 O5 O4 O 0 1 N N N 15.627 5.783 10.672 6.918 -2.551 1.684 O5 8L7 31 8L7 O6 O5 O 0 1 N N N 15.540 8.454 14.057 5.018 -3.920 -2.050 O6 8L7 32 8L7 CL CL1 CL 0 0 N N N 16.492 12.567 9.702 4.417 3.499 -0.738 CL 8L7 33 8L7 H1 H1 H 0 1 N N N 14.610 6.835 2.856 -5.466 3.024 -0.307 H1 8L7 34 8L7 H2 H2 H 0 1 N N N 13.609 7.838 1.752 -3.733 3.181 -0.682 H2 8L7 35 8L7 H3 H3 H 0 1 N N N 14.358 6.320 1.154 -4.737 2.019 -1.582 H3 8L7 36 8L7 H4 H4 H 0 1 N N N 14.705 9.118 -0.104 -3.782 1.290 2.524 H4 8L7 37 8L7 H5 H5 H 0 1 N N N 16.482 9.004 -0.341 -3.176 2.755 1.716 H5 8L7 38 8L7 H6 H6 H 0 1 N N N 15.435 7.590 -0.703 -4.909 2.598 2.091 H6 8L7 39 8L7 H7 H7 H 0 1 N N N 16.793 12.800 4.802 -0.388 3.184 -1.250 H7 8L7 40 8L7 H8 H8 H 0 1 N N N 16.925 13.763 7.057 1.772 4.358 -1.340 H8 8L7 41 8L7 H9 H9 H 0 1 N N N 15.909 5.175 1.467 -6.526 1.696 1.839 H9 8L7 42 8L7 H10 H10 H 0 1 N N N 15.740 8.942 6.318 1.588 -0.358 0.101 H10 8L7 43 8L7 H11 H11 H 0 1 N N N 17.684 9.400 9.729 2.993 -0.848 1.114 H11 8L7 44 8L7 H12 H12 H 0 1 N N N 17.263 7.255 8.767 4.722 -0.812 2.675 H12 8L7 45 8L7 H13 H13 H 0 1 N N N 17.492 6.679 11.084 4.909 -3.076 1.871 H13 8L7 46 8L7 H14 H14 H 0 1 N N N 14.737 7.723 11.724 6.174 -1.988 -0.703 H14 8L7 47 8L7 H15 H15 H 0 1 N N N 16.445 6.718 13.367 5.939 -4.481 -0.288 H15 8L7 48 8L7 H16 H16 H 0 1 N N N 17.387 8.231 13.137 4.178 -4.246 -0.191 H16 8L7 49 8L7 H17 H17 H 0 1 N N N 17.961 3.805 1.552 -8.419 0.134 2.007 H17 8L7 50 8L7 H18 H18 H 0 1 N N N 20.180 4.895 1.520 -8.370 -2.002 0.788 H18 8L7 51 8L7 H19 H19 H 0 1 N N N 18.304 8.734 1.358 -4.508 -0.996 -0.780 H19 8L7 52 8L7 H20 H20 H 0 1 N N N 21.685 9.323 1.294 -7.255 -4.306 0.572 H20 8L7 53 8L7 H21 H21 H 0 1 N N N 20.172 9.199 0.335 -6.342 -5.057 -0.758 H21 8L7 54 8L7 H22 H22 H 0 1 N N N 20.092 9.377 2.121 -5.476 -4.258 0.576 H22 8L7 55 8L7 H23 H23 H 0 1 N N N 21.833 5.893 1.673 -6.371 -3.865 -2.673 H23 8L7 56 8L7 H24 H24 H 0 1 N N N 22.759 7.513 1.539 -6.421 -1.995 -2.680 H24 8L7 57 8L7 H25 H25 H 0 1 N N N 16.233 9.991 1.762 -3.082 -0.275 -0.148 H25 8L7 58 8L7 H26 H26 H 0 1 N N N 15.114 10.199 9.365 4.880 1.109 -0.023 H26 8L7 59 8L7 H27 H27 H 0 1 N N N 16.471 11.104 3.437 -0.822 -0.266 -0.744 H27 8L7 60 8L7 H28 H28 H 0 1 N N N 14.995 6.596 8.598 5.912 0.948 1.512 H28 8L7 61 8L7 H29 H29 H 0 1 N N N 15.618 5.330 11.507 7.122 -2.414 2.619 H29 8L7 62 8L7 H30 H30 H 0 1 N N N 15.907 8.358 14.928 4.880 -4.810 -2.403 H30 8L7 63 # 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 8L7 C13 C11 SING N N 1 8L7 C8 C7 SING N N 2 8L7 C11 C1 SING N N 3 8L7 C11 C12 SING N N 4 8L7 C11 N3 SING N N 5 8L7 C6 C1 DOUB Y N 6 8L7 C6 C5 SING Y N 7 8L7 C7 C5 SING N N 8 8L7 C7 C9 DOUB N N 9 8L7 C1 C2 SING Y N 10 8L7 C5 C4 DOUB Y N 11 8L7 C2 C3 DOUB Y N 12 8L7 C4 C3 SING Y N 13 8L7 N3 C10 SING N N 14 8L7 C10 N4 SING N N 15 8L7 C10 O2 DOUB N N 16 8L7 N4 C17 SING N N 17 8L7 C17 C18 DOUB Y N 18 8L7 C17 C22 SING Y N 19 8L7 C18 C19 SING Y N 20 8L7 C22 C21 DOUB Y N 21 8L7 C19 C20 DOUB Y N 22 8L7 C21 C20 SING Y N 23 8L7 C21 N34 SING N N 24 8L7 C20 CL SING N N 25 8L7 N34 C24 SING N N 26 8L7 O4 C25 SING N N 27 8L7 C25 C24 SING N N 28 8L7 C25 C26 SING N N 29 8L7 C24 O3 SING N N 30 8L7 O5 C26 SING N N 31 8L7 C26 C27 SING N N 32 8L7 O3 C27 SING N N 33 8L7 C27 C29 SING N N 34 8L7 C29 O6 SING N N 35 8L7 C12 H1 SING N N 36 8L7 C12 H2 SING N N 37 8L7 C12 H3 SING N N 38 8L7 C13 H4 SING N N 39 8L7 C13 H5 SING N N 40 8L7 C13 H6 SING N N 41 8L7 C18 H7 SING N N 42 8L7 C19 H8 SING N N 43 8L7 C2 H9 SING N N 44 8L7 C22 H10 SING N N 45 8L7 C24 H11 SING N N 46 8L7 C25 H12 SING N N 47 8L7 C26 H13 SING N N 48 8L7 C27 H14 SING N N 49 8L7 C29 H15 SING N N 50 8L7 C29 H16 SING N N 51 8L7 C3 H17 SING N N 52 8L7 C4 H18 SING N N 53 8L7 C6 H19 SING N N 54 8L7 C8 H20 SING N N 55 8L7 C8 H21 SING N N 56 8L7 C8 H22 SING N N 57 8L7 C9 H23 SING N N 58 8L7 C9 H24 SING N N 59 8L7 N3 H25 SING N N 60 8L7 N34 H26 SING N N 61 8L7 N4 H27 SING N N 62 8L7 O4 H28 SING N N 63 8L7 O5 H29 SING N N 64 8L7 O6 H30 SING N N 65 # 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 8L7 SMILES ACDLabs 12.01 "c1(cccc(c1)\C(=C)C)C(C)(NC(Nc3ccc(Cl)c(NC2OC(C(C2O)O)CO)c3)=O)C" 8L7 InChI InChI 1.03 "InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(12-29)33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21-,22+/m1/s1" 8L7 InChIKey InChI 1.03 RGENKIJBZZZCQP-YSFYHYPLSA-N 8L7 SMILES_CANONICAL CACTVS 3.385 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2" 8L7 SMILES CACTVS 3.385 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[CH]3O[CH](CO)[CH](O)[CH]3O)c2" 8L7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)N[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl" 8L7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)NC3C(C(C(O3)CO)O)O)Cl" # 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 8L7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine" 8L7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-chloranyl-3-[[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]amino]phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8L7 "Create component" 2017-02-13 RCSB 8L7 "Initial release" 2017-03-01 RCSB #