data_ZX8 # _chem_comp.id ZX8 _chem_comp.name "N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 320.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZX8 _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 2ZX8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ZX8 CAJ CAJ C 0 1 Y N N -1.011 27.088 30.992 -3.720 -1.419 0.535 CAJ ZX8 1 ZX8 CAQ CAQ C 0 1 Y N N -0.221 27.330 32.042 -4.770 -0.449 0.228 CAQ ZX8 2 ZX8 CAH CAH C 0 1 Y N N 0.101 28.498 32.709 -6.161 -0.446 0.357 CAH ZX8 3 ZX8 CAF CAF C 0 1 Y N N 1.077 28.483 33.706 -6.875 0.651 -0.034 CAF ZX8 4 ZX8 CAG CAG C 0 1 Y N N 1.727 27.302 34.040 -6.228 1.762 -0.557 CAG ZX8 5 ZX8 CAI CAI C 0 1 Y N N 1.402 26.122 33.378 -4.856 1.780 -0.692 CAI ZX8 6 ZX8 CAR CAR C 0 1 Y N N 0.433 26.144 32.383 -4.109 0.675 -0.301 CAR ZX8 7 ZX8 OAN OAN O 0 1 Y N N 0.006 25.192 31.507 -2.789 0.404 -0.310 OAN ZX8 8 ZX8 CAP CAP C 0 1 Y N N -0.863 25.811 30.653 -2.549 -0.830 0.181 CAP ZX8 9 ZX8 CAO CAO C 0 1 N N N -1.193 25.198 29.291 -1.219 -1.443 0.313 CAO ZX8 10 ZX8 OAB OAB O 0 1 N N N -1.221 23.980 29.171 -1.110 -2.566 0.770 OAB ZX8 11 ZX8 NAL NAL N 0 1 N N N -1.362 26.066 28.285 -0.122 -0.763 -0.072 NAL ZX8 12 ZX8 CAK CAK C 0 1 N N N -1.651 25.632 26.913 1.203 -1.374 0.059 CAK ZX8 13 ZX8 CAT CAT C 0 1 N N R -1.412 26.771 25.914 2.267 -0.398 -0.446 CAT ZX8 14 ZX8 NAM NAM N 0 1 N N N 0.010 27.151 25.876 2.139 0.879 0.268 NAM ZX8 15 ZX8 CAS CAS C 0 1 N N S 0.222 28.292 24.968 3.118 1.859 -0.217 CAS ZX8 16 ZX8 CAA CAA C 0 1 N N N 1.702 28.669 24.989 2.920 3.185 0.520 CAA ZX8 17 ZX8 CAU CAU C 0 1 N N R -0.250 28.005 23.535 4.534 1.339 0.040 CAU ZX8 18 ZX8 OAC OAC O 0 1 N N N 0.501 26.929 22.961 4.726 1.152 1.444 OAC ZX8 19 ZX8 CAW CAW C 0 1 N N R -1.720 27.587 23.581 4.720 0.002 -0.683 CAW ZX8 20 ZX8 OAE OAE O 0 1 N N N -2.208 27.245 22.282 6.022 -0.516 -0.400 OAE ZX8 21 ZX8 CAV CAV C 0 1 N N R -1.830 26.367 24.497 3.658 -0.986 -0.195 CAV ZX8 22 ZX8 OAD OAD O 0 1 N N N -3.177 25.894 24.478 3.790 -2.218 -0.906 OAD ZX8 23 ZX8 HAJ HAJ H 0 1 N N N -1.656 27.804 30.504 -3.849 -2.403 0.961 HAJ ZX8 24 ZX8 HAH HAH H 0 1 N N N -0.402 29.420 32.459 -6.670 -1.308 0.762 HAH ZX8 25 ZX8 HAF HAF H 0 1 N N N 1.329 29.397 34.222 -7.951 0.654 0.065 HAF ZX8 26 ZX8 HAG HAG H 0 1 N N N 2.483 27.299 34.812 -6.806 2.622 -0.862 HAG ZX8 27 ZX8 HAI HAI H 0 1 N N N 1.898 25.198 33.635 -4.364 2.650 -1.100 HAI ZX8 28 ZX8 HNAL HNAL H 0 0 N N N -1.289 27.045 28.476 -0.209 0.132 -0.436 HNAL ZX8 29 ZX8 HAK HAK H 0 1 N N N -0.992 24.789 26.658 1.393 -1.609 1.107 HAK ZX8 30 ZX8 HAKA HAKA H 0 0 N N N -2.707 25.330 26.855 1.240 -2.290 -0.531 HAKA ZX8 31 ZX8 HAT HAT H 0 1 N N N -2.022 27.621 26.254 2.131 -0.233 -1.514 HAT ZX8 32 ZX8 HNAM HNAM H 0 0 N N N 0.304 27.408 26.797 1.199 1.240 0.196 HNAM ZX8 33 ZX8 HAS HAS H 0 1 N N N -0.388 29.134 25.325 2.977 2.014 -1.287 HAS ZX8 34 ZX8 HAA HAA H 0 1 N N N 2.073 28.760 23.957 3.060 3.030 1.590 HAA ZX8 35 ZX8 HAAA HAAA H 0 0 N N N 1.828 29.630 25.509 3.647 3.913 0.160 HAAA ZX8 36 ZX8 HAAB HAAB H 0 0 N N N 2.271 27.889 25.516 1.912 3.556 0.336 HAAB ZX8 37 ZX8 HAU HAU H 0 1 N N N -0.110 28.911 22.927 5.260 2.060 -0.334 HAU ZX8 38 ZX8 HOAC HOAC H 0 0 N N N 0.667 27.112 22.044 5.603 0.823 1.681 HOAC ZX8 39 ZX8 HAW HAW H 0 1 N N N -2.323 28.427 23.955 4.614 0.152 -1.758 HAW ZX8 40 ZX8 HOAE HOAE H 0 0 N N N -3.155 27.169 22.309 6.745 0.062 -0.679 HOAE ZX8 41 ZX8 HAV HAV H 0 1 N N N -1.168 25.560 24.151 3.791 -1.165 0.872 HAV ZX8 42 ZX8 HOAD HOAD H 0 0 N N N -3.489 25.789 25.369 4.649 -2.648 -0.793 HOAD ZX8 43 # 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 ZX8 CAJ CAQ SING Y N 1 ZX8 CAJ CAP DOUB Y N 2 ZX8 CAQ CAH DOUB Y N 3 ZX8 CAQ CAR SING Y N 4 ZX8 CAH CAF SING Y N 5 ZX8 CAF CAG DOUB Y N 6 ZX8 CAG CAI SING Y N 7 ZX8 CAI CAR DOUB Y N 8 ZX8 CAR OAN SING Y N 9 ZX8 OAN CAP SING Y N 10 ZX8 CAP CAO SING N N 11 ZX8 CAO OAB DOUB N N 12 ZX8 CAO NAL SING N N 13 ZX8 NAL CAK SING N N 14 ZX8 CAK CAT SING N N 15 ZX8 CAT NAM SING N N 16 ZX8 CAT CAV SING N N 17 ZX8 NAM CAS SING N N 18 ZX8 CAS CAA SING N N 19 ZX8 CAS CAU SING N N 20 ZX8 CAU OAC SING N N 21 ZX8 CAU CAW SING N N 22 ZX8 CAW OAE SING N N 23 ZX8 CAW CAV SING N N 24 ZX8 CAV OAD SING N N 25 ZX8 CAJ HAJ SING N N 26 ZX8 CAH HAH SING N N 27 ZX8 CAF HAF SING N N 28 ZX8 CAG HAG SING N N 29 ZX8 CAI HAI SING N N 30 ZX8 NAL HNAL SING N N 31 ZX8 CAK HAK SING N N 32 ZX8 CAK HAKA SING N N 33 ZX8 CAT HAT SING N N 34 ZX8 NAM HNAM SING N N 35 ZX8 CAS HAS SING N N 36 ZX8 CAA HAA SING N N 37 ZX8 CAA HAAA SING N N 38 ZX8 CAA HAAB SING N N 39 ZX8 CAU HAU SING N N 40 ZX8 OAC HOAC SING N N 41 ZX8 CAW HAW SING N N 42 ZX8 OAE HOAE SING N N 43 ZX8 CAV HAV SING N N 44 ZX8 OAD HOAD SING N N 45 # 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 ZX8 SMILES ACDLabs 10.04 "O=C(c2oc1ccccc1c2)NCC3NC(C)C(O)C(O)C3O" ZX8 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1N[C@H](CNC(=O)c2oc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O" ZX8 SMILES CACTVS 3.341 "C[CH]1N[CH](CNC(=O)c2oc3ccccc3c2)[CH](O)[CH](O)[CH]1O" ZX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cc3ccccc3o2)O)O)O" ZX8 SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(N1)CNC(=O)c2cc3ccccc3o2)O)O)O" ZX8 InChI InChI 1.03 "InChI=1S/C16H20N2O5/c1-8-13(19)15(21)14(20)10(18-8)7-17-16(22)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-21H,7H2,1H3,(H,17,22)/t8-,10+,13+,14+,15+/m0/s1" ZX8 InChIKey InChI 1.03 WSXUKLGXIBOXHU-QFJYNZAASA-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 ZX8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide" ZX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]-1-benzofuran-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZX8 "Create component" 2008-12-22 PDBJ ZX8 "Modify aromatic_flag" 2011-06-04 RCSB ZX8 "Modify descriptor" 2011-06-04 RCSB #