data_62C # _chem_comp.id 62C _chem_comp.name "2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 Cl2 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-15 _chem_comp.pdbx_modified_date 2016-03-25 _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 378.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62C _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 5HG1 _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 62C C4 C1 C 0 1 N N S 66.463 -49.397 -72.139 -5.197 -0.832 0.778 C4 62C 1 62C C5 C2 C 0 1 N N R 65.948 -49.413 -70.698 -5.652 -0.047 -0.455 C5 62C 2 62C C6 C3 C 0 1 N N N 65.967 -50.783 -70.066 -7.122 0.347 -0.296 C6 62C 3 62C C8 C4 C 0 1 N N N 68.066 -44.823 -71.515 -0.556 0.723 0.541 C8 62C 4 62C C10 C5 C 0 1 N N N 67.972 -43.467 -72.048 0.858 0.407 0.332 C10 62C 5 62C C13 C6 C 0 1 Y N N 67.873 -40.818 -73.217 4.210 1.946 0.732 C13 62C 6 62C C15 C7 C 0 1 Y N N 68.589 -38.543 -73.125 5.903 0.401 0.037 C15 62C 7 62C C17 C8 C 0 1 Y N N 69.111 -40.036 -71.316 3.598 -0.245 -0.089 C17 62C 8 62C CL1 CL1 CL 0 0 N N N 69.987 -37.522 -71.052 5.400 -2.092 -0.894 CL1 62C 9 62C C16 C9 C 0 1 Y N N 69.171 -38.781 -71.891 4.933 -0.540 -0.273 C16 62C 10 62C CL2 CL2 CL 0 0 N N N 68.655 -36.967 -73.844 7.581 0.023 -0.199 CL2 62C 11 62C C14 C10 C 0 1 Y N N 67.941 -39.564 -73.794 5.540 1.641 0.538 C14 62C 12 62C C12 C11 C 0 1 Y N N 68.428 -41.065 -71.960 3.225 1.002 0.422 C12 62C 13 62C C11 C12 C 0 1 N N N 68.417 -42.413 -71.390 1.804 1.320 0.632 C11 62C 14 62C O9 O1 O 0 1 N N N 68.918 -45.168 -70.679 -0.878 1.810 0.985 O9 62C 15 62C N7 N1 N 0 1 N N N 67.241 -45.700 -72.082 -1.502 -0.189 0.241 N7 62C 16 62C C2 C13 C 0 1 N N R 67.301 -47.086 -71.665 -2.917 0.127 0.450 C2 62C 17 62C C1 C14 C 0 1 N N S 66.746 -47.252 -70.256 -3.460 0.875 -0.771 C1 62C 18 62C O1 O2 O 0 1 N N N 65.455 -46.743 -70.221 -3.271 0.078 -1.941 O1 62C 19 62C C3 C15 C 0 1 N N R 66.543 -47.969 -72.650 -3.709 -1.170 0.638 C3 62C 20 62C O3 O3 O 0 1 N N N 67.235 -47.937 -73.884 -3.258 -1.839 1.818 O3 62C 21 62C O4 O4 O 0 1 N N N 65.613 -50.157 -72.988 -5.955 -2.039 0.882 O4 62C 22 62C O5 O5 O 0 1 N N N 66.798 -48.590 -69.893 -4.854 1.132 -0.589 O5 62C 23 62C O6 O6 O 0 1 N N N 67.275 -51.325 -70.116 -7.579 0.977 -1.494 O6 62C 24 62C H41 H1 H 0 1 N N N 67.476 -49.826 -72.148 -5.350 -0.227 1.672 H41 62C 25 62C H51 H2 H 0 1 N N N 64.919 -49.024 -70.684 -5.536 -0.667 -1.344 H51 62C 26 62C H61 H3 H 0 1 N N N 65.646 -50.704 -69.017 -7.718 -0.545 -0.104 H61 62C 27 62C H62 H4 H 0 1 N N N 65.278 -51.445 -70.611 -7.224 1.039 0.540 H62 62C 28 62C H101 H5 H 0 0 N N N 67.521 -43.321 -73.018 1.143 -0.557 -0.063 H101 62C 29 62C H131 H6 H 0 0 N N N 67.382 -41.621 -73.748 3.928 2.912 1.127 H131 62C 30 62C H171 H7 H 0 0 N N N 69.594 -40.219 -70.367 2.843 -0.979 -0.331 H171 62C 31 62C H141 H8 H 0 0 N N N 67.492 -39.384 -74.759 6.300 2.369 0.777 H141 62C 32 62C H111 H9 H 0 0 N N N 68.790 -42.551 -70.386 1.519 2.284 1.027 H111 62C 33 62C H71 H10 H 0 1 N N N 66.591 -45.407 -72.783 -1.246 -1.054 -0.114 H71 62C 34 62C H21 H11 H 0 1 N N N 68.352 -47.411 -71.657 -3.024 0.752 1.337 H21 62C 35 62C H11 H12 H 0 1 N N N 67.385 -46.667 -69.578 -2.929 1.820 -0.885 H11 62C 36 62C H12 H13 H 0 1 N N N 65.099 -46.842 -69.346 -3.592 0.490 -2.754 H12 62C 37 62C H31 H14 H 0 1 N N N 65.523 -47.574 -72.771 -3.562 -1.816 -0.228 H31 62C 38 62C H32 H15 H 0 1 N N N 67.282 -47.042 -74.198 -3.722 -2.667 2.003 H32 62C 39 62C H42 H16 H 0 1 N N N 65.563 -51.050 -72.669 -6.907 -1.898 0.970 H42 62C 40 62C H63 H17 H 0 1 N N N 67.277 -52.187 -69.716 -8.505 1.254 -1.464 H63 62C 41 # 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 62C O3 C3 SING N N 1 62C CL2 C15 SING N N 2 62C C14 C13 DOUB Y N 3 62C C14 C15 SING Y N 4 62C C13 C12 SING Y N 5 62C C15 C16 DOUB Y N 6 62C O4 C4 SING N N 7 62C C3 C4 SING N N 8 62C C3 C2 SING N N 9 62C C4 C5 SING N N 10 62C N7 C2 SING N N 11 62C N7 C8 SING N N 12 62C C10 C8 SING N N 13 62C C10 C11 DOUB N E 14 62C C12 C11 SING N N 15 62C C12 C17 DOUB Y N 16 62C C16 C17 SING Y N 17 62C C16 CL1 SING N N 18 62C C2 C1 SING N N 19 62C C8 O9 DOUB N N 20 62C C5 C6 SING N N 21 62C C5 O5 SING N N 22 62C C1 O1 SING N N 23 62C C1 O5 SING N N 24 62C O6 C6 SING N N 25 62C C4 H41 SING N N 26 62C C5 H51 SING N N 27 62C C6 H61 SING N N 28 62C C6 H62 SING N N 29 62C C10 H101 SING N N 30 62C C13 H131 SING N N 31 62C C17 H171 SING N N 32 62C C14 H141 SING N N 33 62C C11 H111 SING N N 34 62C N7 H71 SING N N 35 62C C2 H21 SING N N 36 62C C1 H11 SING N N 37 62C O1 H12 SING N N 38 62C C3 H31 SING N N 39 62C O3 H32 SING N N 40 62C O4 H42 SING N N 41 62C O6 H63 SING N N 42 # 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 62C SMILES ACDLabs 12.01 "C2(C(CO)OC(C(NC(=O)\C=C\c1ccc(c(c1)Cl)Cl)C2O)O)O" 62C InChI InChI 1.03 "InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15+/m1/s1" 62C InChIKey InChI 1.03 ZBHWRKZTEDNOAJ-GJAUZLMESA-N 62C SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O" 62C SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](NC(=O)C=Cc2ccc(Cl)c(Cl)c2)[CH](O)[CH]1O" 62C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1/C=C/C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)Cl)Cl" 62C SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C=CC(=O)NC2C(C(C(OC2O)CO)O)O)Cl)Cl" # 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 62C "SYSTEMATIC NAME" ACDLabs 12.01 "2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose" 62C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-3-(3,4-dichlorophenyl)-~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62C "Create component" 2016-01-15 RCSB 62C "Initial release" 2016-03-30 RCSB #