data_GB7 # _chem_comp.id GB7 _chem_comp.name "(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-11 _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 280.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GB7 _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 3DDG _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 GB7 C11 C11 C 0 1 Y N N 29.692 67.798 12.808 -4.074 1.159 -0.632 C11 GB7 1 GB7 C12 C12 C 0 1 Y N N 29.471 69.124 13.124 -5.277 1.065 0.041 C12 GB7 2 GB7 C13 C13 C 0 1 Y N N 28.352 69.856 12.739 -5.418 0.167 1.083 C13 GB7 3 GB7 C14 C14 C 0 1 Y N N 27.365 69.110 12.115 -4.355 -0.637 1.451 C14 GB7 4 GB7 C15 C15 C 0 1 Y N N 27.531 67.761 11.803 -3.152 -0.544 0.776 C15 GB7 5 GB7 C10 C10 C 0 1 Y N N 28.678 67.094 12.173 -3.011 0.355 -0.265 C10 GB7 6 GB7 C8 C8 C 0 1 N N R 28.940 65.619 11.888 -1.699 0.458 -1.000 C8 GB7 7 GB7 C9 C9 C 0 1 N N N 29.111 65.009 13.283 -1.595 -0.681 -2.017 C9 GB7 8 GB7 O9 O9 O 0 1 N N N 29.302 63.605 13.227 -1.779 -1.932 -1.352 O9 GB7 9 GB7 N7 N7 N 0 1 N N N 30.160 65.427 11.082 -0.591 0.361 -0.040 N7 GB7 10 GB7 C6 C6 C 0 1 N N N 30.082 66.118 9.769 0.614 1.020 -0.560 C6 GB7 11 GB7 C5 C5 C 0 1 N N R 31.178 65.723 8.759 1.744 0.898 0.465 C5 GB7 12 GB7 N1 N1 N 0 1 N N N 30.875 66.399 7.481 1.987 -0.513 0.788 N1 GB7 13 GB7 C1 C1 C 0 1 N N N 29.547 66.259 6.852 1.151 -1.310 1.689 C1 GB7 14 GB7 C2 C2 C 0 1 N N N 31.915 66.995 6.903 3.074 -0.979 0.150 C2 GB7 15 GB7 O2 O2 O 0 1 N N N 31.909 67.585 5.829 3.495 -2.114 0.234 O2 GB7 16 GB7 C3 C3 C 0 1 N N R 33.155 66.744 7.753 3.696 0.116 -0.687 C3 GB7 17 GB7 O3 O3 O 0 1 N N N 34.115 66.008 7.012 5.115 0.133 -0.514 O3 GB7 18 GB7 C4 C4 C 0 1 N N R 32.605 66.179 9.062 3.069 1.418 -0.136 C4 GB7 19 GB7 O4 O4 O 0 1 N N N 33.432 65.217 9.669 3.896 1.996 0.875 O4 GB7 20 GB7 H11 H11 H 0 1 N N N 30.630 67.321 13.049 -3.966 1.857 -1.449 H11 GB7 21 GB7 H12 H12 H 0 1 N N N 30.222 69.630 13.713 -6.108 1.693 -0.245 H12 GB7 22 GB7 H13 H13 H 0 1 N N N 28.260 70.918 12.912 -6.357 0.094 1.610 H13 GB7 23 GB7 H14 H14 H 0 1 N N N 26.432 69.591 11.861 -4.464 -1.338 2.265 H14 GB7 24 GB7 H15 H15 H 0 1 N N N 26.754 67.235 11.267 -2.321 -1.171 1.063 H15 GB7 25 GB7 H8 H8 H 0 1 N N N 28.130 65.155 11.306 -1.648 1.414 -1.519 H8 GB7 26 GB7 H9 H9 H 0 1 N N N 29.990 65.465 13.761 -2.363 -0.558 -2.780 H9 GB7 27 GB7 H9A H9A H 0 1 N N N 28.194 65.207 13.857 -0.611 -0.660 -2.485 H9A GB7 28 GB7 HO9 HO9 H 0 1 N N N 29.345 63.327 12.320 -1.725 -2.700 -1.937 HO9 GB7 29 GB7 HN7 HN7 H 0 1 N N N 30.938 65.796 11.590 -0.855 0.742 0.856 HN7 GB7 30 GB7 H6 H6 H 0 1 N N N 29.109 65.872 9.319 0.916 0.543 -1.492 H6 GB7 31 GB7 H6A H6A H 0 1 N N N 30.220 67.190 9.973 0.402 2.073 -0.743 H6A GB7 32 GB7 H5 H5 H 0 1 N N N 31.159 64.623 8.772 1.494 1.454 1.369 H5 GB7 33 GB7 H1 H1 H 0 1 N N N 28.773 66.224 7.633 0.357 -1.791 1.118 H1 GB7 34 GB7 H1A H1A H 0 1 N N N 29.362 67.118 6.191 1.763 -2.072 2.173 H1A GB7 35 GB7 H1B H1B H 0 1 N N N 29.516 65.330 6.264 0.712 -0.661 2.447 H1B GB7 36 GB7 H3 H3 H 0 1 N N N 33.758 67.623 8.024 3.443 -0.016 -1.738 H3 GB7 37 GB7 HO3 HO3 H 0 1 N N N 33.782 65.843 6.137 5.554 -0.683 -0.789 HO3 GB7 38 GB7 H4 H4 H 0 1 N N N 32.587 66.950 9.846 2.880 2.130 -0.939 H4 GB7 39 GB7 HO4 HO4 H 0 1 N N N 33.618 64.522 9.049 4.739 2.337 0.546 HO4 GB7 40 # 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 GB7 C11 C12 DOUB Y N 1 GB7 C11 C10 SING Y N 2 GB7 C12 C13 SING Y N 3 GB7 C13 C14 DOUB Y N 4 GB7 C14 C15 SING Y N 5 GB7 C15 C10 DOUB Y N 6 GB7 C10 C8 SING N N 7 GB7 C8 C9 SING N N 8 GB7 C8 N7 SING N N 9 GB7 C9 O9 SING N N 10 GB7 N7 C6 SING N N 11 GB7 C6 C5 SING N N 12 GB7 C5 N1 SING N N 13 GB7 C5 C4 SING N N 14 GB7 N1 C1 SING N N 15 GB7 N1 C2 SING N N 16 GB7 C2 O2 DOUB N N 17 GB7 C2 C3 SING N N 18 GB7 C3 O3 SING N N 19 GB7 C3 C4 SING N N 20 GB7 C4 O4 SING N N 21 GB7 C11 H11 SING N N 22 GB7 C12 H12 SING N N 23 GB7 C13 H13 SING N N 24 GB7 C14 H14 SING N N 25 GB7 C15 H15 SING N N 26 GB7 C8 H8 SING N N 27 GB7 C9 H9 SING N N 28 GB7 C9 H9A SING N N 29 GB7 O9 HO9 SING N N 30 GB7 N7 HN7 SING N N 31 GB7 C6 H6 SING N N 32 GB7 C6 H6A SING N N 33 GB7 C5 H5 SING N N 34 GB7 C1 H1 SING N N 35 GB7 C1 H1A SING N N 36 GB7 C1 H1B SING N N 37 GB7 C3 H3 SING N N 38 GB7 O3 HO3 SING N N 39 GB7 C4 H4 SING N N 40 GB7 O4 HO4 SING N N 41 # 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 GB7 SMILES ACDLabs 10.04 "O=C2N(C)C(CNC(c1ccccc1)CO)C(O)C2O" GB7 SMILES_CANONICAL CACTVS 3.341 "CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O" GB7 SMILES CACTVS 3.341 "CN1[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH](O)C1=O" GB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1[C@@H]([C@H]([C@H](C1=O)O)O)CN[C@@H](CO)c2ccccc2" GB7 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(C(C(C1=O)O)O)CNC(CO)c2ccccc2" GB7 InChI InChI 1.03 "InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1" GB7 InChIKey InChI 1.03 DNDCXXSXVWBCJF-UMSGYPCISA-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 GB7 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one" GB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]-1-methyl-pyrrolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GB7 "Create component" 2008-06-11 RCSB GB7 "Modify aromatic_flag" 2011-06-04 RCSB GB7 "Modify descriptor" 2011-06-04 RCSB #