data_LIX # _chem_comp.id LIX _chem_comp.name "N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H38 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 618.746 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2IL2 _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 LIX N1 N1 N 0 1 Y N N -26.022 1.253 -7.275 3.396 2.482 2.474 N1 LIX 1 LIX N3 N3 N 0 1 N N N -25.285 -0.941 -7.654 3.060 0.369 3.480 N3 LIX 2 LIX C4 C4 C 0 1 Y N N -24.171 0.990 -8.799 1.435 1.204 1.912 C4 LIX 3 LIX C5 C5 C 0 1 N N N -23.217 3.195 -9.872 -0.191 2.164 0.268 C5 LIX 4 LIX C6 C6 C 0 1 N N N -23.838 3.396 -11.228 0.028 1.523 -1.098 C6 LIX 5 LIX C7 C7 C 0 1 Y N N -21.908 -0.074 -9.270 -0.370 -0.026 3.036 C7 LIX 6 LIX C8 C8 C 0 1 Y N N -21.163 -0.882 -10.133 -1.142 -1.175 3.184 C8 LIX 7 LIX C10 C10 C 0 1 Y N N -23.042 -1.218 -11.620 0.070 -2.253 1.371 C10 LIX 8 LIX C13 C13 C 0 1 N N N -20.583 -3.668 -13.913 -0.247 -5.173 3.145 C13 LIX 9 LIX C15 C15 C 0 1 N N N -22.857 -2.755 -13.445 -0.504 -4.544 0.739 C15 LIX 10 LIX C17 C17 C 0 1 N N N -25.013 -0.147 -13.951 2.576 -3.487 -0.272 C17 LIX 11 LIX C20 C20 C 0 1 N N N -26.282 -1.531 -6.796 4.417 0.252 3.903 C20 LIX 12 LIX C21 C21 C 0 1 N N N -26.495 -3.005 -7.134 4.718 -1.118 4.488 C21 LIX 13 LIX C22 C22 C 0 1 N N N -21.940 -4.403 -11.860 -2.432 -5.532 1.992 C22 LIX 14 LIX C24 C24 C 0 1 Y N N -24.792 -8.357 -8.269 6.132 -3.976 8.717 C24 LIX 15 LIX C26 C26 C 0 1 Y N N -25.646 -7.987 -10.566 4.259 -5.177 7.734 C26 LIX 16 LIX C28 C28 C 0 1 Y N N -25.131 -10.209 -9.816 4.673 -5.281 10.129 C28 LIX 17 LIX O5 O5 O 0 1 N N N -24.438 -3.305 -9.451 6.822 -3.309 3.627 O5 LIX 18 LIX S1 S1 S 0 1 N N N -25.804 -3.644 -9.686 5.409 -3.635 3.606 S1 LIX 19 LIX O4 O4 O 0 1 N N N -26.265 -2.968 -10.873 4.894 -4.587 2.640 O4 LIX 20 LIX C30 C30 C 0 1 Y N N -25.763 -5.226 -9.968 4.963 -4.234 5.208 C30 LIX 21 LIX C29 C29 C 0 1 Y N N -25.299 -6.096 -8.985 5.724 -3.864 6.304 C29 LIX 22 LIX C25 C25 C 0 1 Y N N -25.231 -7.462 -9.235 5.383 -4.330 7.583 C25 LIX 23 LIX C31 C31 C 0 1 Y N N -26.126 -5.732 -11.232 3.863 -5.059 5.337 C31 LIX 24 LIX C32 C32 C 0 1 Y N N -26.084 -7.096 -11.531 3.509 -5.532 6.600 C32 LIX 25 LIX C27 C27 C 0 1 Y N N -25.581 -9.354 -10.815 3.917 -5.644 9.014 C27 LIX 26 LIX C23 C23 C 0 1 Y N N -24.746 -9.724 -8.555 5.778 -4.449 9.981 C23 LIX 27 LIX N6 N6 N 0 1 N N N -26.828 -3.148 -8.550 4.508 -2.170 3.531 N6 LIX 28 LIX C1 C1 C 0 1 Y N N -25.191 0.396 -7.881 2.620 1.386 2.595 C1 LIX 29 LIX C3 C3 C 0 1 Y N N -24.175 2.464 -8.956 1.069 2.235 1.069 C3 LIX 30 LIX N2 N2 N 0 1 Y N N -25.085 3.187 -8.254 1.796 3.359 0.899 N2 LIX 31 LIX C2 C2 C 0 1 Y N N -25.999 2.589 -7.471 2.931 3.416 1.621 C2 LIX 32 LIX N4 N4 N 0 1 N N N -26.900 3.347 -6.814 3.719 4.578 1.469 N4 LIX 33 LIX C12 C12 C 0 1 Y N N -23.231 0.143 -9.577 0.621 0.017 2.061 C12 LIX 34 LIX C11 C11 C 0 1 Y N N -23.787 -0.407 -10.749 0.837 -1.086 1.230 C11 LIX 35 LIX N5 N5 N 0 1 N N N -23.580 -1.822 -12.798 0.227 -3.378 0.515 N5 LIX 36 LIX C16 C16 C 0 1 N N N -24.929 -1.479 -13.222 1.112 -3.287 -0.641 C16 LIX 37 LIX C18 C18 C 0 1 N N N -26.471 0.118 -14.209 3.508 -3.374 -1.472 C18 LIX 38 LIX O1 O1 O 0 1 N N N -26.647 1.195 -15.129 4.844 -3.591 -1.036 O1 LIX 39 LIX C19 C19 C 0 1 N N N -28.001 1.679 -15.063 5.769 -3.474 -2.108 C19 LIX 40 LIX O3 O3 O 0 1 N N N -23.197 -3.283 -14.489 -0.525 -5.507 -0.030 O3 LIX 41 LIX C14 C14 C 0 1 N N N -21.569 -3.251 -12.816 -1.217 -4.599 2.099 C14 LIX 42 LIX O2 O2 O 0 1 N N N -20.944 -2.223 -12.067 -1.729 -3.359 2.568 O2 LIX 43 LIX C9 C9 C 0 1 Y N N -21.723 -1.451 -11.259 -0.913 -2.284 2.364 C9 LIX 44 LIX HN3 HN3 H 0 1 N N N -25.443 -1.347 -8.554 2.367 -0.275 3.801 HN3 LIX 45 LIX H51 1H5 H 0 1 N N N -22.297 2.601 -9.980 -0.959 1.597 0.816 H51 LIX 46 LIX H52 2H5 H 0 1 N N N -22.985 4.178 -9.436 -0.612 3.172 0.132 H52 LIX 47 LIX H61 1H6 H 0 1 N N N -24.932 3.445 -11.127 0.754 2.092 -1.689 H61 LIX 48 LIX H62 2H6 H 0 1 N N N -23.468 4.335 -11.665 -0.910 1.484 -1.660 H62 LIX 49 LIX H63 3H6 H 0 1 N N N -23.568 2.555 -11.883 0.406 0.500 -0.997 H63 LIX 50 LIX H7 H7 H 0 1 N N N -21.460 0.365 -8.391 -0.541 0.835 3.674 H7 LIX 51 LIX H8 H8 H 0 1 N N N -20.122 -1.066 -9.913 -1.919 -1.204 3.944 H8 LIX 52 LIX H131 1H13 H 0 0 N N N -21.118 -3.768 -14.869 0.790 -5.036 2.823 H131 LIX 53 LIX H132 2H13 H 0 0 N N N -19.798 -2.903 -14.010 -0.378 -4.670 4.108 H132 LIX 54 LIX H133 3H13 H 0 0 N N N -20.125 -4.632 -13.647 -0.425 -6.243 3.288 H133 LIX 55 LIX H171 1H17 H 0 0 N N N -24.459 -0.195 -14.900 2.866 -2.739 0.476 H171 LIX 56 LIX H172 2H17 H 0 0 N N N -24.568 0.659 -13.349 2.720 -4.463 0.209 H172 LIX 57 LIX H201 1H20 H 0 0 N N N -25.948 -1.449 -5.751 5.050 0.464 3.036 H201 LIX 58 LIX H202 2H20 H 0 0 N N N -27.232 -0.997 -6.944 4.587 1.027 4.656 H202 LIX 59 LIX H211 1H21 H 0 0 N N N -27.320 -3.403 -6.524 5.765 -1.174 4.802 H211 LIX 60 LIX H212 2H21 H 0 0 N N N -25.571 -3.563 -6.921 4.084 -1.330 5.355 H212 LIX 61 LIX H221 1H22 H 0 0 N N N -22.028 -5.339 -12.430 -2.110 -6.571 1.877 H221 LIX 62 LIX H222 2H22 H 0 0 N N N -21.156 -4.512 -11.096 -3.051 -5.461 2.892 H222 LIX 63 LIX H223 3H22 H 0 0 N N N -22.900 -4.179 -11.372 -3.047 -5.264 1.128 H223 LIX 64 LIX H24 H24 H 0 1 N N N -24.486 -7.997 -7.298 7.000 -3.326 8.625 H24 LIX 65 LIX H28 H28 H 0 1 N N N -25.076 -11.269 -10.013 4.398 -5.649 11.113 H28 LIX 66 LIX H29 H29 H 0 1 N N N -24.991 -5.709 -8.025 6.587 -3.212 6.175 H29 LIX 67 LIX H31 H31 H 0 1 N N N -26.448 -5.041 -11.997 3.267 -5.346 4.475 H31 LIX 68 LIX H32 H32 H 0 1 N N N -26.390 -7.451 -12.504 2.641 -6.181 6.693 H32 LIX 69 LIX H27 H27 H 0 1 N N N -25.878 -9.747 -11.776 3.058 -6.297 9.153 H27 LIX 70 LIX H23 H23 H 0 1 N N N -24.410 -10.416 -7.797 6.366 -4.166 10.849 H23 LIX 71 LIX HN6 HN6 H 0 1 N N N -27.103 -2.231 -8.839 3.577 -2.221 3.067 HN6 LIX 72 LIX HN41 1HN4 H 0 0 N N N -26.568 3.535 -5.890 3.329 5.372 1.004 HN41 LIX 73 LIX HN42 2HN4 H 0 0 N N N -27.029 4.210 -7.303 4.679 4.554 1.744 HN42 LIX 74 LIX H11 H11 H 0 1 N N N -24.820 -0.198 -10.985 1.613 -1.009 0.473 H11 LIX 75 LIX H161 1H16 H 0 0 N N N -25.566 -1.421 -12.327 0.966 -2.294 -1.077 H161 LIX 76 LIX H162 2H16 H 0 0 N N N -25.258 -2.258 -13.925 0.785 -4.033 -1.373 H162 LIX 77 LIX H181 1H18 H 0 0 N N N -26.959 0.379 -13.258 3.269 -4.123 -2.233 H181 LIX 78 LIX H182 2H18 H 0 0 N N N -26.918 -0.788 -14.644 3.447 -2.377 -1.921 H182 LIX 79 LIX H191 1H19 H 0 0 N N N -28.296 1.802 -14.010 6.147 -4.464 -2.374 H191 LIX 80 LIX H192 2H19 H 0 0 N N N -28.069 2.648 -15.579 6.595 -2.824 -1.809 H192 LIX 81 LIX H193 3H19 H 0 0 N N N -28.673 0.956 -15.549 5.259 -3.037 -2.971 H193 LIX 82 # 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 LIX N1 C1 DOUB Y N 1 LIX N1 C2 SING Y N 2 LIX N3 C1 SING N N 3 LIX N3 C20 SING N N 4 LIX N3 HN3 SING N N 5 LIX C4 C12 SING Y N 6 LIX C4 C3 DOUB Y N 7 LIX C4 C1 SING Y N 8 LIX C5 C6 SING N N 9 LIX C5 C3 SING N N 10 LIX C5 H51 SING N N 11 LIX C5 H52 SING N N 12 LIX C6 H61 SING N N 13 LIX C6 H62 SING N N 14 LIX C6 H63 SING N N 15 LIX C7 C8 DOUB Y N 16 LIX C7 C12 SING Y N 17 LIX C7 H7 SING N N 18 LIX C8 C9 SING Y N 19 LIX C8 H8 SING N N 20 LIX C10 N5 SING N N 21 LIX C10 C9 DOUB Y N 22 LIX C10 C11 SING Y N 23 LIX C13 C14 SING N N 24 LIX C13 H131 SING N N 25 LIX C13 H132 SING N N 26 LIX C13 H133 SING N N 27 LIX C15 O3 DOUB N N 28 LIX C15 C14 SING N N 29 LIX C15 N5 SING N N 30 LIX C17 C18 SING N N 31 LIX C17 C16 SING N N 32 LIX C17 H171 SING N N 33 LIX C17 H172 SING N N 34 LIX C20 C21 SING N N 35 LIX C20 H201 SING N N 36 LIX C20 H202 SING N N 37 LIX C21 N6 SING N N 38 LIX C21 H211 SING N N 39 LIX C21 H212 SING N N 40 LIX C22 C14 SING N N 41 LIX C22 H221 SING N N 42 LIX C22 H222 SING N N 43 LIX C22 H223 SING N N 44 LIX C24 C25 DOUB Y N 45 LIX C24 C23 SING Y N 46 LIX C24 H24 SING N N 47 LIX C26 C32 SING Y N 48 LIX C26 C27 DOUB Y N 49 LIX C26 C25 SING Y N 50 LIX C28 C27 SING Y N 51 LIX C28 C23 DOUB Y N 52 LIX C28 H28 SING N N 53 LIX O5 S1 DOUB N N 54 LIX S1 O4 DOUB N N 55 LIX S1 C30 SING N N 56 LIX S1 N6 SING N N 57 LIX C30 C31 SING Y N 58 LIX C30 C29 DOUB Y N 59 LIX C29 C25 SING Y N 60 LIX C29 H29 SING N N 61 LIX C31 C32 DOUB Y N 62 LIX C31 H31 SING N N 63 LIX C32 H32 SING N N 64 LIX C27 H27 SING N N 65 LIX C23 H23 SING N N 66 LIX N6 HN6 SING N N 67 LIX C3 N2 SING Y N 68 LIX N2 C2 DOUB Y N 69 LIX C2 N4 SING N N 70 LIX N4 HN41 SING N N 71 LIX N4 HN42 SING N N 72 LIX C12 C11 DOUB Y N 73 LIX C11 H11 SING N N 74 LIX N5 C16 SING N N 75 LIX C16 H161 SING N N 76 LIX C16 H162 SING N N 77 LIX C18 O1 SING N N 78 LIX C18 H181 SING N N 79 LIX C18 H182 SING N N 80 LIX O1 C19 SING N N 81 LIX C19 H191 SING N N 82 LIX C19 H192 SING N N 83 LIX C19 H193 SING N N 84 LIX C14 O2 SING N N 85 LIX O2 C9 SING N N 86 # 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 LIX SMILES ACDLabs 10.04 "O=S(=O)(c2cc1ccccc1cc2)NCCNc5nc(nc(c5c4ccc3OC(C(=O)N(c3c4)CCCOC)(C)C)CC)N" LIX SMILES_CANONICAL CACTVS 3.341 "CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4" LIX SMILES CACTVS 3.341 "CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4" LIX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC" LIX SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC" LIX InChI InChI 1.03 "InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)" LIX InChIKey InChI 1.03 RRWBDAPAGFVYPT-UHFFFAOYSA-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 LIX "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide" LIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LIX "Create component" 2006-10-04 RCSB LIX "Modify aromatic_flag" 2011-06-04 RCSB LIX "Modify descriptor" 2011-06-04 RCSB #