data_L0Y # _chem_comp.id L0Y _chem_comp.name "6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-23 _chem_comp.pdbx_modified_date 2014-04-28 _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 452.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0Y _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 4CJS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 L0Y C1 C1 C 0 1 Y N N 10.567 -48.082 17.987 2.701 -4.193 -1.732 C1 L0Y 1 L0Y C2 C2 C 0 1 Y N N 11.476 -48.890 17.341 1.735 -5.087 -1.305 C2 L0Y 2 L0Y C3 C3 C 0 1 Y N N 9.559 -47.466 17.276 2.741 -2.915 -1.212 C3 L0Y 3 L0Y C4 C4 C 0 1 Y N N 11.379 -49.080 15.979 0.803 -4.707 -0.356 C4 L0Y 4 L0Y C5 C5 C 0 1 Y N N 11.467 -45.510 10.689 -4.385 -1.078 0.637 C5 L0Y 5 L0Y C6 C6 C 0 1 Y N N 12.232 -44.947 9.691 -5.273 -0.222 0.008 C6 L0Y 6 L0Y C7 C7 C 0 1 Y N N 9.470 -47.661 15.914 1.804 -2.526 -0.254 C7 L0Y 7 L0Y C8 C8 C 0 1 Y N N 13.393 -45.717 12.117 -2.663 0.590 0.485 C8 L0Y 8 L0Y C9 C9 C 0 1 Y N N 10.379 -48.466 15.256 0.832 -3.432 0.172 C9 L0Y 9 L0Y C10 C10 C 0 1 Y N N 12.034 -45.892 11.887 -3.088 -0.683 0.877 C10 L0Y 10 L0Y C11 C11 C 0 1 Y N N 13.580 -44.774 9.910 -4.866 1.043 -0.389 C11 L0Y 11 L0Y C12 C12 C 0 1 Y N N 14.161 -45.147 11.111 -3.561 1.457 -0.151 C12 L0Y 12 L0Y C13 C13 C 0 1 N N N 8.391 -46.989 15.171 1.840 -1.158 0.308 C13 L0Y 13 L0Y C14 C14 C 0 1 N N N 14.008 -46.111 13.420 -1.276 1.019 0.740 C14 L0Y 14 L0Y C15 C15 C 0 1 N N N 8.824 -41.959 12.181 6.416 3.442 0.074 C15 L0Y 15 L0Y C16 C16 C 0 1 N N N 7.731 -41.541 13.144 5.085 4.081 -0.329 C16 L0Y 16 L0Y C17 C17 C 0 1 N N N 8.567 -43.369 11.691 6.453 1.992 -0.413 C17 L0Y 17 L0Y C18 C18 C 0 1 N N N 7.663 -42.507 14.310 3.932 3.300 0.304 C18 L0Y 18 L0Y C19 C19 C 0 1 N N N 8.461 -44.340 12.853 5.300 1.212 0.221 C19 L0Y 19 L0Y C20 C20 C 0 1 N N N 15.647 -44.540 8.985 -5.420 3.255 -1.062 C20 L0Y 20 L0Y C21 C21 C 0 1 N N N 16.099 -44.126 10.355 -3.951 3.382 -1.487 C21 L0Y 21 L0Y C22 C22 C 0 1 N N N 7.382 -43.911 13.828 3.970 1.850 -0.183 C22 L0Y 22 L0Y C23 C23 C 0 1 N N N 11.500 -48.687 11.700 -2.019 -3.069 -0.374 C23 L0Y 23 L0Y C24 C24 C 0 1 N N N 10.297 -48.695 13.785 -0.185 -3.020 1.206 C24 L0Y 24 L0Y C25 C25 C 0 1 N N N 11.123 -46.504 12.905 -2.128 -1.620 1.563 C25 L0Y 25 L0Y C26 C26 C 0 1 N N N 7.190 -44.862 14.999 2.816 1.070 0.451 C26 L0Y 26 L0Y N27 N27 N 0 1 N N N 8.359 -45.629 15.355 2.780 -0.285 -0.106 N27 L0Y 27 L0Y N28 N28 N 0 1 N N N 11.335 -47.984 12.998 -1.249 -2.239 0.561 N28 L0Y 28 L0Y O29 O29 O 0 1 N N N 14.849 -45.295 13.918 -0.937 1.525 1.942 O29 L0Y 29 L0Y O30 O30 O 0 1 N N N 7.632 -47.624 14.451 1.023 -0.822 1.142 O30 L0Y 30 L0Y O31 O31 O 0 1 N N N 13.623 -47.171 13.989 -0.438 0.915 -0.133 O31 L0Y 31 L0Y O32 O32 O 0 1 N N N 14.280 -44.208 8.865 -5.754 1.864 -1.014 O32 L0Y 32 L0Y O33 O33 O 0 1 N N N 15.524 -44.991 11.336 -3.145 2.695 -0.525 O33 L0Y 33 L0Y H1 H1 H 0 1 N N N 10.644 -47.930 19.054 3.429 -4.497 -2.470 H1 L0Y 34 L0Y H2 H2 H 0 1 N N N 12.263 -49.374 17.900 1.709 -6.086 -1.714 H2 L0Y 35 L0Y H3 H3 H 0 1 N N N 8.844 -46.835 17.783 3.495 -2.218 -1.546 H3 L0Y 36 L0Y H4 H4 H 0 1 N N N 12.092 -49.715 15.475 0.052 -5.409 -0.027 H4 L0Y 37 L0Y H5 H5 H 0 1 N N N 10.408 -45.654 10.531 -4.713 -2.060 0.946 H5 L0Y 38 L0Y H6 H6 H 0 1 N N N 11.783 -44.647 8.756 -6.288 -0.541 -0.176 H6 L0Y 39 L0Y H241 H241 H 0 0 N N N 10.401 -49.774 13.598 -0.615 -3.909 1.667 H241 L0Y 40 L0Y H242 H242 H 0 0 N N N 9.310 -48.357 13.438 0.300 -2.412 1.970 H242 L0Y 41 L0Y H251 H251 H 0 0 N N N 11.324 -46.050 13.886 -1.526 -1.064 2.280 H251 L0Y 42 L0Y H252 H252 H 0 0 N N N 10.080 -46.308 12.617 -2.688 -2.397 2.083 H252 L0Y 43 L0Y H27 H27 H 0 1 N N N 9.156 -45.164 15.741 3.432 -0.554 -0.771 H27 L0Y 44 L0Y H29 H29 H 0 1 N N N 15.131 -45.610 14.769 -0.015 1.792 2.062 H29 L0Y 45 L0Y H151 H151 H 0 0 N N N 8.837 -41.271 11.323 7.237 3.998 -0.377 H151 L0Y 46 L0Y H152 H152 H 0 0 N N N 9.796 -41.923 12.694 6.515 3.464 1.159 H152 L0Y 47 L0Y H161 H161 H 0 0 N N N 7.946 -40.530 13.521 5.058 5.114 0.017 H161 L0Y 48 L0Y H162 H162 H 0 0 N N N 6.765 -41.538 12.618 4.986 4.059 -1.415 H162 L0Y 49 L0Y H171 H171 H 0 0 N N N 7.626 -43.386 11.122 6.354 1.970 -1.498 H171 L0Y 50 L0Y H172 H172 H 0 0 N N N 9.396 -43.679 11.038 7.401 1.537 -0.126 H172 L0Y 51 L0Y H181 H181 H 0 0 N N N 8.624 -42.495 14.845 4.031 3.322 1.389 H181 L0Y 52 L0Y H182 H182 H 0 0 N N N 6.860 -42.192 14.992 2.984 3.756 0.017 H182 L0Y 53 L0Y H191 H191 H 0 0 N N N 8.217 -45.340 12.464 5.327 0.178 -0.126 H191 L0Y 54 L0Y H192 H192 H 0 0 N N N 9.426 -44.377 13.379 5.399 1.233 1.306 H192 L0Y 55 L0Y H22 H22 H 0 1 N N N 6.433 -43.883 13.273 3.870 1.829 -1.268 H22 L0Y 56 L0Y H201 H201 H 0 0 N N N 16.231 -44.006 8.221 -5.557 3.700 -0.077 H201 L0Y 57 L0Y H202 H202 H 0 0 N N N 15.782 -45.624 8.858 -6.057 3.762 -1.787 H202 L0Y 58 L0Y H211 H211 H 0 0 N N N 17.196 -44.187 10.412 -3.812 2.933 -2.470 H211 L0Y 59 L0Y H212 H212 H 0 0 N N N 15.779 -43.091 10.548 -3.668 4.435 -1.520 H212 L0Y 60 L0Y H261 H261 H 0 0 N N N 6.890 -44.269 15.876 2.963 1.016 1.529 H261 L0Y 61 L0Y H262 H262 H 0 0 N N N 6.385 -45.566 14.740 1.875 1.576 0.237 H262 L0Y 62 L0Y H231 H231 H 0 0 N N N 12.267 -48.175 11.100 -2.498 -3.882 0.171 H231 L0Y 63 L0Y H232 H232 H 0 0 N N N 11.811 -49.726 11.883 -2.781 -2.459 -0.859 H232 L0Y 64 L0Y H233 H233 H 0 0 N N N 10.544 -48.681 11.156 -1.349 -3.482 -1.129 H233 L0Y 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 L0Y C1 C2 SING Y N 1 L0Y C1 C3 DOUB Y N 2 L0Y C2 C4 DOUB Y N 3 L0Y C3 C7 SING Y N 4 L0Y C4 C9 SING Y N 5 L0Y C5 C6 SING Y N 6 L0Y C5 C10 DOUB Y N 7 L0Y C6 C11 DOUB Y N 8 L0Y C7 C9 DOUB Y N 9 L0Y C7 C13 SING N N 10 L0Y C8 C10 SING Y N 11 L0Y C8 C12 DOUB Y N 12 L0Y C8 C14 SING N N 13 L0Y C9 C24 SING N N 14 L0Y C10 C25 SING N N 15 L0Y C11 C12 SING Y N 16 L0Y C11 O32 SING N N 17 L0Y C12 O33 SING N N 18 L0Y C13 N27 SING N N 19 L0Y C13 O30 DOUB N N 20 L0Y C14 O29 SING N N 21 L0Y C14 O31 DOUB N N 22 L0Y C15 C16 SING N N 23 L0Y C15 C17 SING N N 24 L0Y C16 C18 SING N N 25 L0Y C17 C19 SING N N 26 L0Y C18 C22 SING N N 27 L0Y C19 C22 SING N N 28 L0Y C20 C21 SING N N 29 L0Y C20 O32 SING N N 30 L0Y C21 O33 SING N N 31 L0Y C22 C26 SING N N 32 L0Y C23 N28 SING N N 33 L0Y C24 N28 SING N N 34 L0Y C25 N28 SING N N 35 L0Y C26 N27 SING N N 36 L0Y C1 H1 SING N N 37 L0Y C2 H2 SING N N 38 L0Y C3 H3 SING N N 39 L0Y C4 H4 SING N N 40 L0Y C5 H5 SING N N 41 L0Y C6 H6 SING N N 42 L0Y C24 H241 SING N N 43 L0Y C24 H242 SING N N 44 L0Y C25 H251 SING N N 45 L0Y C25 H252 SING N N 46 L0Y N27 H27 SING N N 47 L0Y O29 H29 SING N N 48 L0Y C15 H151 SING N N 49 L0Y C15 H152 SING N N 50 L0Y C16 H161 SING N N 51 L0Y C16 H162 SING N N 52 L0Y C17 H171 SING N N 53 L0Y C17 H172 SING N N 54 L0Y C18 H181 SING N N 55 L0Y C18 H182 SING N N 56 L0Y C19 H191 SING N N 57 L0Y C19 H192 SING N N 58 L0Y C22 H22 SING N N 59 L0Y C20 H201 SING N N 60 L0Y C20 H202 SING N N 61 L0Y C21 H211 SING N N 62 L0Y C21 H212 SING N N 63 L0Y C26 H261 SING N N 64 L0Y C26 H262 SING N N 65 L0Y C23 H231 SING N N 66 L0Y C23 H232 SING N N 67 L0Y C23 H233 SING N N 68 # 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 L0Y SMILES ACDLabs 12.01 "O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O" L0Y InChI InChI 1.03 "InChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31)" L0Y InChIKey InChI 1.03 XSHGFHPQUOIBPT-UHFFFAOYSA-N L0Y SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O" L0Y SMILES CACTVS 3.385 "CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O" L0Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4" L0Y SMILES "OpenEye OEToolkits" 1.7.6 "CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4" # 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 L0Y "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" L0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic 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 L0Y "Create component" 2013-12-23 EBI L0Y "Initial release" 2014-01-08 RCSB L0Y "Other modification" 2014-04-28 EBI #