data_X0P # _chem_comp.id X0P _chem_comp.name "2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 498.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X0P _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 4CIG _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 X0P C1 C1 C 0 1 Y N N 10.950 -48.651 18.033 0.894 -4.097 -0.580 C1 X0P 1 X0P C2 C2 C 0 1 Y N N 11.850 -49.416 17.320 -0.355 -4.658 -0.209 C2 X0P 2 X0P C3 C3 C 0 1 Y N N 9.892 -48.047 17.390 1.202 -2.784 -0.196 C3 X0P 3 X0P C4 C4 C 0 1 Y N N 11.694 -49.576 15.960 -1.269 -3.893 0.538 C4 X0P 4 X0P C5 C5 C 0 1 Y N N 11.158 -45.688 10.817 -5.434 0.968 0.335 C5 X0P 5 X0P C6 C6 C 0 1 Y N N 7.350 -44.791 12.714 3.609 2.201 -0.743 C6 X0P 6 X0P C7 C7 C 0 1 Y N N 9.051 -43.805 14.060 4.580 1.380 1.288 C7 X0P 7 X0P C8 C8 C 0 1 Y N N 11.858 -45.020 9.836 -6.025 1.873 -0.532 C8 X0P 8 X0P C9 C9 C 0 1 Y N N 7.812 -44.089 11.622 4.864 2.542 -1.209 C9 X0P 9 X0P C10 C10 C 0 1 Y N N 9.521 -43.101 12.973 5.838 1.719 0.826 C10 X0P 10 X0P C11 C11 C 0 1 Y N N 9.745 -48.216 16.031 0.281 -2.056 0.540 C11 X0P 11 X0P C12 C12 C 0 1 Y N N 13.120 -45.767 12.198 -3.320 2.071 0.048 C12 X0P 12 X0P C13 C13 C 0 1 Y N N 7.967 -44.652 13.936 3.467 1.620 0.504 C13 X0P 13 X0P C14 C14 C 0 1 Y N N 10.641 -48.975 15.303 -0.954 -2.623 0.900 C14 X0P 14 X0P C15 C15 C 0 1 Y N N 11.777 -46.060 11.995 -4.091 1.060 0.628 C15 X0P 15 X0P C16 C16 C 0 1 Y N N 13.190 -44.726 10.027 -5.275 2.877 -1.112 C16 X0P 16 X0P C17 C17 C 0 1 Y N N 13.813 -45.098 11.203 -3.921 2.985 -0.829 C17 X0P 17 X0P C18 C18 C 0 1 Y N N 8.893 -43.244 11.753 5.983 2.301 -0.424 C18 X0P 18 X0P C19 C19 C 0 1 N N N 8.608 -47.561 15.372 0.599 -0.671 0.948 C19 X0P 19 X0P C20 C20 C 0 1 N N N 13.821 -46.142 13.460 -1.882 2.177 0.356 C20 X0P 20 X0P C21 C21 C 0 1 Y N N 12.165 -49.086 20.041 1.467 -6.136 -1.693 C21 X0P 21 X0P C22 C22 C 0 1 N N N 15.767 -44.381 10.211 -3.865 4.864 -2.280 C22 X0P 22 X0P C24 C24 C 0 1 N N N 10.287 -41.598 10.913 8.325 2.357 -0.019 C24 X0P 23 X0P C25 C25 C 0 1 N N N 7.448 -45.418 15.112 2.096 1.250 1.009 C25 X0P 24 X0P C26 C26 C 0 1 N N N 10.486 -49.161 13.829 -1.940 -1.811 1.700 C26 X0P 25 X0P C27 C27 C 0 1 N N N 10.957 -46.797 13.008 -3.455 0.073 1.572 C27 X0P 26 X0P C28 C28 C 0 1 N N N 11.408 -48.848 11.619 -3.504 -1.638 -0.141 C28 X0P 27 X0P C29 C29 C 0 1 Y N N 13.066 -49.850 19.331 0.244 -6.691 -1.320 C29 X0P 28 X0P N1 N1 N 0 1 N N N 8.465 -46.243 15.714 1.781 -0.122 0.605 N1 X0P 29 X0P N2 N2 N 0 1 N N N 11.318 -48.257 12.982 -2.660 -0.895 0.805 N2 X0P 30 X0P O1 O1 O 0 1 N N N 13.508 -47.216 14.049 -1.477 2.835 1.460 O1 X0P 31 X0P O3 O3 O 0 1 N N N 7.898 -48.187 14.596 -0.205 -0.028 1.593 O3 X0P 32 X0P C40 C40 C 0 1 Y N N 11.107 -48.489 19.393 1.800 -4.867 -1.331 C40 X0P 33 X0P O4 O4 O 0 1 N N N 14.671 -45.312 13.892 -1.063 1.669 -0.384 O4 X0P 34 X0P C50 C50 C 0 1 Y N N 12.905 -50.017 17.971 -0.659 -5.974 -0.597 C50 X0P 35 X0P O6 O6 O 0 1 N N N 15.156 -44.823 11.417 -3.183 3.971 -1.398 O6 X0P 36 X0P O8 O8 O 0 1 N N N 9.301 -42.577 10.606 7.219 2.634 -0.881 O8 X0P 37 X0P H3 H3 H 0 1 N N N 9.186 -47.448 17.945 2.149 -2.345 -0.470 H3 X0P 38 X0P H40 H40 H 0 1 N N N 10.399 -47.893 19.951 2.754 -4.452 -1.621 H40 X0P 39 X0P H4 H4 H 0 1 N N N 12.401 -50.176 15.406 -2.221 -4.315 0.822 H4 X0P 40 X0P H50 H50 H 0 1 N N N 13.608 -50.620 17.415 -1.606 -6.415 -0.322 H50 X0P 41 X0P H5 H5 H 0 1 N N N 10.115 -45.923 10.664 -6.031 0.189 0.788 H5 X0P 42 X0P H8 H8 H 0 1 N N N 11.364 -44.728 8.921 -7.079 1.793 -0.756 H8 X0P 43 X0P H6 H6 H 0 1 N N N 6.502 -45.452 12.611 2.737 2.393 -1.352 H6 X0P 44 X0P H9 H9 H 0 1 N N N 7.327 -44.201 10.663 4.975 2.995 -2.183 H9 X0P 45 X0P H7 H7 H 0 1 N N N 9.535 -43.693 15.019 4.467 0.926 2.261 H7 X0P 46 X0P H10 H10 H 0 1 N N N 10.372 -42.444 13.075 6.707 1.531 1.439 H10 X0P 47 X0P H16 H16 H 0 1 N N N 13.746 -44.207 9.260 -5.743 3.578 -1.787 H16 X0P 48 X0P H251 H251 H 0 0 N N N 7.078 -44.706 15.864 2.079 1.321 2.097 H251 X0P 49 X0P H252 H252 H 0 0 N N N 6.621 -46.062 14.779 1.357 1.932 0.588 H252 X0P 50 X0P H261 H261 H 0 0 N N N 10.758 -50.199 13.587 -2.652 -2.480 2.185 H261 X0P 51 X0P H262 H262 H 0 0 N N N 9.430 -48.989 13.574 -1.408 -1.236 2.457 H262 X0P 52 X0P H271 H271 H 0 0 N N N 11.157 -46.388 14.009 -2.807 0.604 2.270 H271 X0P 53 X0P H272 H272 H 0 0 N N N 9.889 -46.679 12.771 -4.233 -0.453 2.126 H272 X0P 54 X0P H1 H1 H 0 1 N N N 9.079 -45.845 16.396 2.423 -0.636 0.090 H1 X0P 55 X0P HA HA H 0 1 N N N 14.007 -47.294 14.853 -0.524 2.878 1.620 HA X0P 56 X0P H21 H21 H 0 1 N N N 12.289 -48.956 21.106 2.167 -6.727 -2.266 H21 X0P 57 X0P H29 H29 H 0 1 N N N 13.897 -50.317 19.839 0.005 -7.700 -1.620 H29 X0P 58 X0P H221 H221 H 0 0 N N N 16.830 -44.167 10.395 -3.161 5.602 -2.665 H221 X0P 59 X0P H222 H222 H 0 0 N N N 15.678 -45.166 9.446 -4.290 4.301 -3.111 H222 X0P 60 X0P H223 H223 H 0 0 N N N 15.265 -43.468 9.859 -4.663 5.372 -1.739 H223 X0P 61 X0P H241 H241 H 0 0 N N N 10.594 -41.084 9.990 8.367 1.287 0.185 H241 X0P 62 X0P H242 H242 H 0 0 N N N 9.869 -40.865 11.619 9.250 2.671 -0.503 H242 X0P 63 X0P H243 H243 H 0 0 N N N 11.161 -42.088 11.368 8.201 2.901 0.917 H243 X0P 64 X0P H281 H281 H 0 0 N N N 12.018 -48.197 10.976 -4.274 -2.179 0.408 H281 X0P 65 X0P H282 H282 H 0 0 N N N 11.874 -49.843 11.681 -3.973 -0.940 -0.834 H282 X0P 66 X0P H283 H283 H 0 0 N N N 10.398 -48.942 11.193 -2.889 -2.345 -0.698 H283 X0P 67 # 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 X0P C1 C2 SING Y N 1 X0P C1 C3 DOUB Y N 2 X0P C1 C40 SING Y N 3 X0P C2 C4 DOUB Y N 4 X0P C2 C50 SING Y N 5 X0P C3 C11 SING Y N 6 X0P C4 C14 SING Y N 7 X0P C5 C8 SING Y N 8 X0P C5 C15 DOUB Y N 9 X0P C6 C9 SING Y N 10 X0P C6 C13 DOUB Y N 11 X0P C7 C10 DOUB Y N 12 X0P C7 C13 SING Y N 13 X0P C8 C16 DOUB Y N 14 X0P C9 C18 DOUB Y N 15 X0P C10 C18 SING Y N 16 X0P C11 C14 DOUB Y N 17 X0P C11 C19 SING N N 18 X0P C12 C15 SING Y N 19 X0P C12 C17 DOUB Y N 20 X0P C12 C20 SING N N 21 X0P C13 C25 SING N N 22 X0P C14 C26 SING N N 23 X0P C15 C27 SING N N 24 X0P C16 C17 SING Y N 25 X0P C17 O6 SING N N 26 X0P C18 O8 SING N N 27 X0P C19 N1 SING N N 28 X0P C19 O3 DOUB N N 29 X0P C20 O1 SING N N 30 X0P C20 O4 DOUB N N 31 X0P C21 C29 SING Y N 32 X0P C21 C40 DOUB Y N 33 X0P C22 O6 SING N N 34 X0P C24 O8 SING N N 35 X0P C25 N1 SING N N 36 X0P C26 N2 SING N N 37 X0P C27 N2 SING N N 38 X0P C28 N2 SING N N 39 X0P C29 C50 DOUB Y N 40 X0P C3 H3 SING N N 41 X0P C40 H40 SING N N 42 X0P C4 H4 SING N N 43 X0P C50 H50 SING N N 44 X0P C5 H5 SING N N 45 X0P C8 H8 SING N N 46 X0P C6 H6 SING N N 47 X0P C9 H9 SING N N 48 X0P C7 H7 SING N N 49 X0P C10 H10 SING N N 50 X0P C16 H16 SING N N 51 X0P C25 H251 SING N N 52 X0P C25 H252 SING N N 53 X0P C26 H261 SING N N 54 X0P C26 H262 SING N N 55 X0P C27 H271 SING N N 56 X0P C27 H272 SING N N 57 X0P N1 H1 SING N N 58 X0P O1 HA SING N N 59 X0P C21 H21 SING N N 60 X0P C29 H29 SING N N 61 X0P C22 H221 SING N N 62 X0P C22 H222 SING N N 63 X0P C22 H223 SING N N 64 X0P C24 H241 SING N N 65 X0P C24 H242 SING N N 66 X0P C24 H243 SING N N 67 X0P C28 H281 SING N N 68 X0P C28 H282 SING N N 69 X0P C28 H283 SING N N 70 # 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 X0P SMILES ACDLabs 12.01 "O=C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(OC)c3C(=O)O)cccc4" X0P InChI InChI 1.03 "InChI=1S/C30H30N2O5/c1-32(18-23-9-6-10-27(37-3)28(23)30(34)35)19-24-15-21-7-4-5-8-22(21)16-26(24)29(33)31-17-20-11-13-25(36-2)14-12-20/h4-16H,17-19H2,1-3H3,(H,31,33)(H,34,35)" X0P InChIKey InChI 1.03 CVSZNTHCTXGQIY-UHFFFAOYSA-N X0P SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1" X0P SMILES CACTVS 3.385 "COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1" X0P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC" X0P SMILES "OpenEye OEToolkits" 1.9.2 "CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC" # 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 X0P "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-6-{[({3-[(4-methoxybenzyl)carbamoyl]naphthalen-2-yl}methyl)(methyl)amino]methyl}benzoic acid" X0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic 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 X0P "Create component" 2013-12-07 EBI X0P "Initial release" 2014-01-08 RCSB X0P "Modify descriptor" 2014-09-05 RCSB #