data_NXG # _chem_comp.id NXG _chem_comp.name "2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 I N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-30 _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 442.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXG _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 4AGN _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 NXG C01 C01 C 0 1 Y N N 124.701 102.835 -45.177 -2.060 1.869 0.267 C01 NXG 1 NXG C1 C1 C 0 1 Y N N 124.225 105.192 -44.747 -0.510 0.375 1.332 C1 NXG 2 NXG N1 N1 N 0 1 N N N 124.347 107.702 -44.555 1.849 -0.207 1.258 N1 NXG 3 NXG O1 O1 O 0 1 N N N 124.562 106.099 -42.540 -0.860 -1.973 1.193 O1 NXG 4 NXG C02 C02 C 0 1 Y N N 125.064 102.647 -43.842 -2.807 0.776 -0.177 C02 NXG 5 NXG C2 C2 C 0 1 N N N 123.742 106.524 -45.258 0.736 0.148 2.149 C2 NXG 6 NXG N2 N2 N 0 1 N N N 126.030 111.594 -43.742 5.496 -0.510 -0.836 N2 NXG 7 NXG C03 C03 C 0 1 N N N 123.430 108.896 -44.609 3.013 -0.665 2.027 C03 NXG 8 NXG C3 C3 C 0 1 Y N N 124.281 104.104 -45.631 -0.907 1.659 1.025 C3 NXG 9 NXG C4 C4 C 0 1 Y N N 124.998 103.761 -42.980 -2.403 -0.505 0.134 C4 NXG 10 NXG C7 C7 C 0 1 Y N N 124.579 105.034 -43.386 -1.255 -0.709 0.888 C7 NXG 11 NXG C8 C8 C 0 1 N N N 124.046 110.002 -43.772 4.096 -1.161 1.067 C8 NXG 12 NXG C10 C10 C 0 1 N N N 125.388 110.362 -44.412 4.499 -0.023 0.126 C10 NXG 13 NXG C11 C11 C 0 1 N N N 127.474 111.500 -43.272 5.906 0.559 -1.757 C11 NXG 14 NXG C12 C12 C 0 1 N N N 127.931 112.822 -42.676 6.654 -0.050 -2.944 C12 NXG 15 NXG C13 C13 C 0 1 N N N 125.124 112.151 -42.632 6.659 -1.083 -0.144 C13 NXG 16 NXG C14 C14 C 0 1 N N N 124.541 113.470 -43.094 7.253 -0.039 0.804 C14 NXG 17 NXG C15 C15 C 0 1 N N N 126.363 109.172 -44.356 3.259 0.468 -0.627 C15 NXG 18 NXG C16 C16 C 0 1 N N N 125.701 108.034 -45.113 2.200 0.918 0.382 C16 NXG 19 NXG C17 C17 C 0 1 N N N 124.777 101.760 -46.124 -2.473 3.201 -0.058 C17 NXG 20 NXG C18 C18 C 0 1 N N N 124.834 100.858 -46.920 -2.812 4.293 -0.325 C18 NXG 21 NXG C19 C19 C 0 1 N N N 124.910 99.771 -47.896 -3.236 5.662 -0.660 C19 NXG 22 NXG O2 O2 O 0 1 N N N 124.995 100.287 -49.227 -2.315 6.597 -0.095 O2 NXG 23 NXG I2 I2 I 0 1 N N N 125.506 103.524 -40.937 -3.523 -2.145 -0.533 I2 NXG 24 NXG H02 H02 H 0 1 N N N 125.385 101.681 -43.482 -3.701 0.934 -0.763 H02 NXG 25 NXG H3 H3 H 0 1 N N N 124.001 104.238 -46.665 -0.327 2.502 1.370 H3 NXG 26 NXG H21C H21C H 0 0 N N N 123.990 106.595 -46.327 0.983 1.058 2.695 H21C NXG 27 NXG H22C H22C H 0 0 N N N 122.650 106.568 -45.131 0.563 -0.664 2.856 H22C NXG 28 NXG H031 H031 H 0 0 N N N 123.319 109.234 -45.650 3.404 0.162 2.620 H031 NXG 29 NXG H032 H032 H 0 0 N N N 122.443 108.627 -44.204 2.714 -1.477 2.689 H032 NXG 30 NXG H161 H161 H 0 0 N N N 126.342 107.142 -45.046 1.311 1.255 -0.151 H161 NXG 31 NXG H162 H162 H 0 0 N N N 125.589 108.326 -46.168 2.595 1.737 0.983 H162 NXG 32 NXG H1 H1 H 0 1 N N N 124.825 105.818 -41.671 -1.227 -2.311 2.021 H1 NXG 33 NXG H10 H10 H 0 1 N N N 125.209 110.605 -45.470 4.922 0.797 0.706 H10 NXG 34 NXG H111 H111 H 0 0 N N N 127.555 110.712 -42.509 5.023 1.087 -2.116 H111 NXG 35 NXG H112 H112 H 0 0 N N N 128.117 111.248 -44.128 6.560 1.257 -1.235 H112 NXG 36 NXG H131 H131 H 0 0 N N N 124.311 111.439 -42.426 6.347 -1.957 0.428 H131 NXG 37 NXG H132 H132 H 0 0 N N N 125.714 112.308 -41.717 7.409 -1.377 -0.877 H132 NXG 38 NXG H81C H81C H 0 0 N N N 123.385 110.881 -43.764 4.966 -1.487 1.637 H81C NXG 39 NXG H82C H82C H 0 0 N N N 124.202 109.651 -42.741 3.710 -1.997 0.483 H82C NXG 40 NXG H151 H151 H 0 0 N N N 127.317 109.440 -44.832 3.531 1.308 -1.268 H151 NXG 41 NXG H152 H152 H 0 0 N N N 126.544 108.878 -43.312 2.860 -0.341 -1.238 H152 NXG 42 NXG H121 H121 H 0 0 N N N 128.976 112.733 -42.343 7.573 -0.518 -2.593 H121 NXG 43 NXG H122 H122 H 0 0 N N N 127.855 113.613 -43.437 6.025 -0.799 -3.425 H122 NXG 44 NXG H123 H123 H 0 0 N N N 127.293 113.077 -41.817 6.897 0.734 -3.662 H123 NXG 45 NXG H141 H141 H 0 0 N N N 123.890 113.879 -42.307 7.619 0.810 0.226 H141 NXG 46 NXG H142 H142 H 0 0 N N N 125.356 114.179 -43.301 6.486 0.299 1.500 H142 NXG 47 NXG H143 H143 H 0 0 N N N 123.953 113.310 -44.010 8.079 -0.482 1.360 H143 NXG 48 NXG H191 H191 H 0 0 N N N 125.802 99.162 -47.688 -3.256 5.781 -1.743 H191 NXG 49 NXG H192 H192 H 0 0 N N N 124.010 99.145 -47.809 -4.232 5.843 -0.255 H192 NXG 50 NXG H2 H2 H 0 1 N N N 125.043 99.566 -49.844 -2.533 7.522 -0.276 H2 NXG 51 # 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 NXG C01 C02 SING Y N 1 NXG C01 C3 DOUB Y N 2 NXG C01 C17 SING N N 3 NXG C1 C2 SING N N 4 NXG C1 C3 SING Y N 5 NXG C1 C7 DOUB Y N 6 NXG N1 C2 SING N N 7 NXG N1 C03 SING N N 8 NXG N1 C16 SING N N 9 NXG O1 C7 SING N N 10 NXG C02 C4 DOUB Y N 11 NXG N2 C10 SING N N 12 NXG N2 C11 SING N N 13 NXG N2 C13 SING N N 14 NXG C03 C8 SING N N 15 NXG C4 C7 SING Y N 16 NXG C4 I2 SING N N 17 NXG C8 C10 SING N N 18 NXG C10 C15 SING N N 19 NXG C11 C12 SING N N 20 NXG C13 C14 SING N N 21 NXG C15 C16 SING N N 22 NXG C17 C18 TRIP N N 23 NXG C18 C19 SING N N 24 NXG C19 O2 SING N N 25 NXG C02 H02 SING N N 26 NXG C3 H3 SING N N 27 NXG C2 H21C SING N N 28 NXG C2 H22C SING N N 29 NXG C03 H031 SING N N 30 NXG C03 H032 SING N N 31 NXG C16 H161 SING N N 32 NXG C16 H162 SING N N 33 NXG O1 H1 SING N N 34 NXG C10 H10 SING N N 35 NXG C11 H111 SING N N 36 NXG C11 H112 SING N N 37 NXG C13 H131 SING N N 38 NXG C13 H132 SING N N 39 NXG C8 H81C SING N N 40 NXG C8 H82C SING N N 41 NXG C15 H151 SING N N 42 NXG C15 H152 SING N N 43 NXG C12 H121 SING N N 44 NXG C12 H122 SING N N 45 NXG C12 H123 SING N N 46 NXG C14 H141 SING N N 47 NXG C14 H142 SING N N 48 NXG C14 H143 SING N N 49 NXG C19 H191 SING N N 50 NXG C19 H192 SING N N 51 NXG O2 H2 SING N N 52 # 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 NXG SMILES ACDLabs 12.01 "Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2" NXG InChI InChI 1.03 "InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3" NXG InChIKey InChI 1.03 IDHNPNUDNMDQEU-UHFFFAOYSA-N NXG SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO" NXG SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO" NXG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO" NXG SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO" # 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 NXG "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol" NXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-oxidanylprop-1-ynyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NXG "Create component" 2012-01-30 EBI NXG "Modify descriptor" 2014-09-05 RCSB #