data_43Z # _chem_comp.id 43Z _chem_comp.name Optactamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 Cl F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-03 _chem_comp.pdbx_modified_date 2016-02-05 _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 287.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43Z _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 4XYX _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 43Z CL CL1 CL 0 0 N N N 12.345 -30.699 21.122 -2.676 -1.876 -0.495 CL 43Z 1 43Z CAP C1 C 0 1 Y N N 10.689 -30.193 21.553 -3.069 -0.247 -0.040 CAP 43Z 2 43Z CAN C2 C 0 1 Y N N 9.610 -30.860 21.025 -4.215 0.354 -0.536 CAN 43Z 3 43Z FAD F1 F 0 1 N N N 9.929 -31.943 20.131 -5.027 -0.326 -1.374 FAD 43Z 4 43Z CAG C3 C 0 1 Y N N 8.310 -30.519 21.362 -4.526 1.653 -0.172 CAG 43Z 5 43Z CAF C4 C 0 1 Y N N 8.153 -29.474 22.269 -3.695 2.348 0.686 CAF 43Z 6 43Z CAH C5 C 0 1 Y N N 9.256 -28.759 22.784 -2.552 1.747 1.181 CAH 43Z 7 43Z CAO C6 C 0 1 Y N N 10.557 -29.124 22.413 -2.242 0.448 0.823 CAO 43Z 8 43Z CAI C7 C 0 1 N N N 11.794 -28.560 22.799 -1.000 -0.207 1.368 CAI 43Z 9 43Z NAL N1 N 0 1 N N N 11.804 -27.301 23.578 0.064 -0.151 0.362 NAL 43Z 10 43Z CAM C8 C 0 1 N N N 12.040 -27.419 24.918 1.274 -0.680 0.631 CAM 43Z 11 43Z OAA O1 O 0 1 N N N 12.164 -28.507 25.487 1.483 -1.202 1.705 OAA 43Z 12 43Z CAS C9 C 0 1 N N R 12.045 -26.213 25.803 2.368 -0.623 -0.404 CAS 43Z 13 43Z CAJ C10 C 0 1 N N N 10.801 -26.354 26.619 3.652 -1.288 0.131 CAJ 43Z 14 43Z CAQ C11 C 0 1 N N S 10.552 -24.909 27.089 4.832 -0.449 -0.391 CAQ 43Z 15 43Z OAB O2 O 0 1 N N N 9.175 -24.814 27.006 5.577 0.084 0.706 OAB 43Z 16 43Z CAR C12 C 0 1 N N R 11.324 -23.980 26.123 4.223 0.697 -1.225 CAR 43Z 17 43Z OAC O3 O 0 1 N N N 10.477 -23.120 25.401 4.963 1.904 -1.031 OAC 43Z 18 43Z CAK C13 C 0 1 N N N 11.907 -24.843 25.029 2.784 0.845 -0.672 CAK 43Z 19 43Z H1 H1 H 0 1 N N N 7.461 -31.038 20.942 -5.419 2.123 -0.558 H1 43Z 20 43Z H2 H2 H 0 1 N N N 7.158 -29.202 22.588 -3.938 3.361 0.970 H2 43Z 21 43Z H3 H3 H 0 1 N N N 9.098 -27.933 23.462 -1.903 2.292 1.850 H3 43Z 22 43Z H4 H4 H 0 1 N N N 12.317 -29.316 23.404 -0.677 0.317 2.267 H4 43Z 23 43Z H5 H5 H 0 1 N N N 12.363 -28.371 21.876 -1.215 -1.247 1.612 H5 43Z 24 43Z H6 H6 H 0 1 N N N 11.647 -26.413 23.147 -0.103 0.266 -0.498 H6 43Z 25 43Z H7 H7 H 0 1 N N N 12.940 -26.194 26.443 2.044 -1.104 -1.327 H7 43Z 26 43Z H8 H8 H 0 1 N N N 9.964 -26.724 26.009 3.647 -1.288 1.221 H8 43Z 27 43Z H9 H9 H 0 1 N N N 10.959 -27.029 27.473 3.727 -2.310 -0.242 H9 43Z 28 43Z H10 H10 H 0 1 N N N 10.922 -24.776 28.116 5.479 -1.064 -1.017 H10 43Z 29 43Z H11 H11 H 0 1 N N N 8.778 -25.413 27.627 6.335 0.623 0.442 H11 43Z 30 43Z H12 H12 H 0 1 N N N 12.116 -23.439 26.661 4.201 0.430 -2.281 H12 43Z 31 43Z H13 H13 H 0 1 N N N 10.048 -22.520 26.000 5.888 1.847 -1.308 H13 43Z 32 43Z H14 H14 H 0 1 N N N 12.883 -24.466 24.689 2.130 1.302 -1.415 H14 43Z 33 43Z H15 H15 H 0 1 N N N 11.226 -24.927 24.169 2.783 1.422 0.252 H15 43Z 34 # 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 43Z FAD CAN SING N N 1 43Z CAN CAG DOUB Y N 2 43Z CAN CAP SING Y N 3 43Z CL CAP SING N N 4 43Z CAG CAF SING Y N 5 43Z CAP CAO DOUB Y N 6 43Z CAF CAH DOUB Y N 7 43Z CAO CAH SING Y N 8 43Z CAO CAI SING N N 9 43Z CAI NAL SING N N 10 43Z NAL CAM SING N N 11 43Z CAM OAA DOUB N N 12 43Z CAM CAS SING N N 13 43Z CAK CAS SING N N 14 43Z CAK CAR SING N N 15 43Z OAC CAR SING N N 16 43Z CAS CAJ SING N N 17 43Z CAR CAQ SING N N 18 43Z CAJ CAQ SING N N 19 43Z OAB CAQ SING N N 20 43Z CAG H1 SING N N 21 43Z CAF H2 SING N N 22 43Z CAH H3 SING N N 23 43Z CAI H4 SING N N 24 43Z CAI H5 SING N N 25 43Z NAL H6 SING N N 26 43Z CAS H7 SING N N 27 43Z CAJ H8 SING N N 28 43Z CAJ H9 SING N N 29 43Z CAQ H10 SING N N 30 43Z OAB H11 SING N N 31 43Z CAR H12 SING N N 32 43Z OAC H13 SING N N 33 43Z CAK H14 SING N N 34 43Z CAK H15 SING N N 35 # 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 43Z SMILES ACDLabs 12.01 "O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2" 43Z InChI InChI 1.03 "InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-" 43Z InChIKey InChI 1.03 NDBRBNVUHSZFIV-GUDFOSOFSA-N 43Z SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@H](C[C@H]1O)C(=O)NCc2cccc(F)c2Cl" 43Z SMILES CACTVS 3.385 "O[CH]1C[CH](C[CH]1O)C(=O)NCc2cccc(F)c2Cl" 43Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)F)Cl)CNC(=O)C2C[C@H]([C@H](C2)O)O" 43Z SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)F)Cl)CNC(=O)C2CC(C(C2)O)O" # 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 43Z "SYSTEMATIC NAME" ACDLabs 12.01 "(1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide" 43Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R,4S)-N-[(2-chloranyl-3-fluoranyl-phenyl)methyl]-3,4-bis(oxidanyl)cyclopentane-1-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 43Z "Create component" 2015-02-03 EBI 43Z "Initial release" 2016-02-10 RCSB #