data_EAT # _chem_comp.id EAT _chem_comp.name "(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-19 _chem_comp.pdbx_modified_date 2013-05-03 _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 233.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAT _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 4J28 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 EAT OAD OAD O 0 1 N N N -14.398 11.829 30.667 -2.076 2.220 -0.758 OAD EAT 1 EAT CAG CAG C 0 1 N N S -15.196 10.963 31.521 -1.834 0.812 -0.752 CAG EAT 2 EAT CAA CAA C 0 1 N N R -15.241 9.485 31.122 -3.171 0.026 -0.746 CAA EAT 3 EAT OAC OAC O 0 1 N N N -15.613 9.315 29.782 -4.159 0.701 0.036 OAC EAT 4 EAT CAF CAF C 0 1 N N S -16.311 8.967 32.081 -2.749 -1.306 -0.077 CAF EAT 5 EAT CAB CAB C 0 1 N N N -16.655 7.521 31.774 -3.959 -1.987 0.565 CAB EAT 6 EAT NAH NAH N 0 1 N N N -17.364 9.975 31.912 -1.767 -0.914 0.957 NAH EAT 7 EAT CAE CAE C 0 1 N N S -16.647 11.290 31.434 -1.165 0.379 0.569 CAE EAT 8 EAT CAP CAP C 0 1 Y N N -17.072 12.484 32.337 0.319 0.217 0.364 CAP EAT 9 EAT NAQ NAQ N 0 1 Y N N -17.701 13.612 31.981 1.280 0.839 1.099 NAQ EAT 10 EAT CAM CAM C 0 1 Y N N -17.944 14.298 33.121 2.503 0.433 0.604 CAM EAT 11 EAT CAN CAN C 0 1 Y N N -18.523 15.500 33.373 3.822 0.717 0.932 CAN EAT 12 EAT CAI CAI C 0 1 Y N N -18.634 15.998 34.685 4.845 0.126 0.221 CAI EAT 13 EAT CAJ CAJ C 0 1 Y N N -18.133 15.233 35.731 4.565 -0.748 -0.819 CAJ EAT 14 EAT CAK CAK C 0 1 Y N N -17.530 14.014 35.414 3.273 -1.039 -1.157 CAK EAT 15 EAT CAL CAL C 0 1 Y N N -17.440 13.590 34.140 2.220 -0.453 -0.450 CAL EAT 16 EAT NAO NAO N 0 1 Y N N -16.918 12.473 33.641 0.868 -0.543 -0.538 NAO EAT 17 EAT H1 H1 H 0 1 N N N -14.434 12.719 30.996 -2.528 2.538 -1.552 H1 EAT 18 EAT H2 H2 H 0 1 N N N -14.859 11.045 32.565 -1.221 0.524 -1.607 H2 EAT 19 EAT H3 H3 H 0 1 N N N -14.275 9.007 31.343 -3.529 -0.144 -1.762 H3 EAT 20 EAT H4 H4 H 0 1 N N N -15.630 8.389 29.573 -4.384 1.582 -0.292 H4 EAT 21 EAT H5 H5 H 0 1 N N N -15.916 9.023 33.106 -2.285 -1.968 -0.808 H5 EAT 22 EAT H6 H6 H 0 1 N N N -17.426 7.170 32.476 -4.707 -2.196 -0.200 H6 EAT 23 EAT H7 H7 H 0 1 N N N -17.035 7.445 30.744 -3.645 -2.921 1.031 H7 EAT 24 EAT H8 H8 H 0 1 N N N -15.753 6.900 31.879 -4.387 -1.329 1.322 H8 EAT 25 EAT H9 H9 H 0 1 N N N -17.834 10.133 32.780 -1.057 -1.622 1.069 H9 EAT 26 EAT H11 H11 H 0 1 N N N -16.930 11.499 30.392 -1.356 1.123 1.343 H11 EAT 27 EAT H12 H12 H 0 1 N N N -17.944 13.892 31.052 1.133 1.455 1.834 H12 EAT 28 EAT H13 H13 H 0 1 N N N -18.906 16.086 32.550 4.045 1.397 1.741 H13 EAT 29 EAT H14 H14 H 0 1 N N N -19.099 16.954 34.874 5.871 0.347 0.476 H14 EAT 30 EAT H15 H15 H 0 1 N N N -18.207 15.570 36.754 5.376 -1.203 -1.368 H15 EAT 31 EAT H16 H16 H 0 1 N N N -17.128 13.400 36.206 3.067 -1.720 -1.969 H16 EAT 32 # 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 EAT OAC CAA SING N N 1 EAT OAD CAG SING N N 2 EAT CAA CAG SING N N 3 EAT CAA CAF SING N N 4 EAT CAE CAG SING N N 5 EAT CAE NAH SING N N 6 EAT CAE CAP SING N N 7 EAT CAB CAF SING N N 8 EAT NAH CAF SING N N 9 EAT NAQ CAP SING Y N 10 EAT NAQ CAM SING Y N 11 EAT CAP NAO DOUB Y N 12 EAT CAM CAN SING Y N 13 EAT CAM CAL DOUB Y N 14 EAT CAN CAI DOUB Y N 15 EAT NAO CAL SING Y N 16 EAT CAL CAK SING Y N 17 EAT CAI CAJ SING Y N 18 EAT CAK CAJ DOUB Y N 19 EAT OAD H1 SING N N 20 EAT CAG H2 SING N N 21 EAT CAA H3 SING N N 22 EAT OAC H4 SING N N 23 EAT CAF H5 SING N N 24 EAT CAB H6 SING N N 25 EAT CAB H7 SING N N 26 EAT CAB H8 SING N N 27 EAT NAH H9 SING N N 28 EAT CAE H11 SING N N 29 EAT NAQ H12 SING N N 30 EAT CAN H13 SING N N 31 EAT CAI H14 SING N N 32 EAT CAJ H15 SING N N 33 EAT CAK H16 SING N N 34 # 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 EAT SMILES ACDLabs 12.01 "OC3C(c2nc1ccccc1n2)NC(C)C3O" EAT InChI InChI 1.03 "InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1" EAT InChIKey InChI 1.03 WKDUAKZZRFRSAE-HCPDIIQCSA-N EAT SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3ccccc3n2" EAT SMILES CACTVS 3.370 "C[CH]1N[CH]([CH](O)[CH]1O)c2[nH]c3ccccc3n2" EAT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@H]([C@H]([C@@H](N1)c2[nH]c3ccccc3n2)O)O" EAT SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(N1)c2[nH]c3ccccc3n2)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 EAT "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol" EAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methyl-pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EAT "Create component" 2013-02-19 RCSB EAT "Initial release" 2013-05-08 RCSB #