data_7RD # _chem_comp.id 7RD _chem_comp.name "(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2014-09-05 _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 293.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7RD _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 4C71 _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 7RD N2 N2 N -1 1 N N N -13.157 -25.286 39.419 7.451 -1.324 -0.001 N2 7RD 1 7RD N1 N1 N 1 1 N N N -12.083 -25.590 39.635 6.707 -0.536 0.297 N1 7RD 2 7RD N N N 0 1 N N N -10.977 -25.931 40.021 5.963 0.252 0.595 N 7RD 3 7RD C12 C12 C 0 1 N N N -10.764 -25.857 41.442 4.725 0.417 -0.170 C12 7RD 4 7RD C11 C11 C 0 1 N N N -9.737 -26.936 41.701 3.523 0.189 0.748 C11 7RD 5 7RD C10 C10 C 0 1 N N N -9.258 -26.942 43.125 2.230 0.362 -0.052 C10 7RD 6 7RD C9 C9 C 0 1 N N N -8.866 -25.553 43.582 1.028 0.134 0.867 C9 7RD 7 7RD C8 C8 C 0 1 N N N -7.528 -25.100 43.063 -0.246 0.304 0.079 C8 7RD 8 7RD C7 C7 C 0 1 N N N -7.391 -23.997 42.064 -0.803 1.584 -0.104 C7 7RD 9 7RD O O O 0 1 N N N -8.217 -23.307 41.543 -0.356 2.635 0.320 O 7RD 10 7RD S S S 0 1 N N N -5.667 -23.703 41.839 -2.276 1.380 -1.069 S 7RD 11 7RD C13 C13 C 0 1 N N N -6.353 -25.573 43.524 -0.846 -0.743 -0.449 C13 7RD 12 7RD O1 O1 O 0 1 N N N -6.201 -26.575 44.360 -0.368 -1.998 -0.320 O1 7RD 13 7RD C5 C5 C 0 1 N N R -5.055 -24.900 43.112 -2.113 -0.430 -1.207 C5 7RD 14 7RD C6 C6 C 0 1 N N N -4.565 -23.996 44.298 -1.972 -0.845 -2.673 C6 7RD 15 7RD C4 C4 C 0 1 N N N -4.096 -25.900 42.565 -3.296 -1.116 -0.574 C4 7RD 16 7RD C2 C2 C 0 1 N N N -2.890 -25.692 42.036 -3.822 -0.634 0.547 C2 7RD 17 7RD C3 C3 C 0 1 N N N -2.335 -24.306 41.830 -3.130 0.483 1.285 C3 7RD 18 7RD C1 C1 C 0 1 N N N -2.069 -26.780 41.575 -5.081 -1.191 1.067 C1 7RD 19 7RD C C C 0 1 N N N -0.897 -26.718 41.023 -5.607 -0.708 2.188 C 7RD 20 7RD H121 H121 H 0 0 N N N -10.377 -24.869 41.731 4.683 1.426 -0.580 H121 7RD 21 7RD H122 H122 H 0 0 N N N -11.695 -26.061 41.990 4.702 -0.306 -0.985 H122 7RD 22 7RD H111 H111 H 0 0 N N N -10.188 -27.914 41.476 3.565 -0.820 1.158 H111 7RD 23 7RD H112 H112 H 0 0 N N N -8.875 -26.769 41.039 3.545 0.913 1.563 H112 7RD 24 7RD H101 H101 H 0 0 N N N -10.064 -27.317 43.772 2.188 1.371 -0.461 H101 7RD 25 7RD H102 H102 H 0 0 N N N -8.384 -27.605 43.206 2.207 -0.362 -0.866 H102 7RD 26 7RD H91C H91C H 0 0 N N N -9.632 -24.844 43.234 1.069 -0.876 1.276 H91C 7RD 27 7RD H92C H92C H 0 0 N N N -8.832 -25.546 44.681 1.050 0.857 1.682 H92C 7RD 28 7RD H1 H1 H 0 1 N N N -5.276 -26.711 44.528 0.449 -2.106 0.186 H1 7RD 29 7RD H61C H61C H 0 0 N N N -4.180 -24.631 45.109 -1.100 -0.356 -3.107 H61C 7RD 30 7RD H62C H62C H 0 0 N N N -3.765 -23.329 43.944 -1.850 -1.926 -2.734 H62C 7RD 31 7RD H63C H63C H 0 0 N N N -5.406 -23.394 44.672 -2.865 -0.548 -3.222 H63C 7RD 32 7RD H4 H4 H 0 1 N N N -4.420 -26.929 42.602 -3.716 -2.000 -1.031 H4 7RD 33 7RD H31C H31C H 0 0 N N N -1.332 -24.375 41.383 -3.422 1.440 0.852 H31C 7RD 34 7RD H32C H32C H 0 0 N N N -2.998 -23.742 41.158 -3.418 0.456 2.336 H32C 7RD 35 7RD H33C H33C H 0 0 N N N -2.270 -23.789 42.799 -2.050 0.360 1.200 H33C 7RD 36 7RD HA HA H 0 1 N N N -2.479 -27.771 41.705 -5.577 -1.991 0.538 HA 7RD 37 7RD HC1 HC1 H 0 1 N N N -0.392 -27.625 40.724 -5.111 0.092 2.717 HC1 7RD 38 7RD HC2 HC2 H 0 1 N N N -0.426 -25.760 40.862 -6.531 -1.117 2.569 HC2 7RD 39 # 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 7RD N2 N1 DOUB N N 1 7RD N1 N DOUB N N 2 7RD N C12 SING N N 3 7RD C12 C11 SING N N 4 7RD C11 C10 SING N N 5 7RD C10 C9 SING N N 6 7RD C9 C8 SING N N 7 7RD C8 C7 SING N N 8 7RD C8 C13 DOUB N N 9 7RD C7 O DOUB N N 10 7RD C7 S SING N N 11 7RD S C5 SING N N 12 7RD C13 O1 SING N N 13 7RD C13 C5 SING N N 14 7RD C5 C6 SING N N 15 7RD C5 C4 SING N N 16 7RD C4 C2 DOUB N E 17 7RD C2 C3 SING N N 18 7RD C2 C1 SING N N 19 7RD C1 C DOUB N N 20 7RD C12 H121 SING N N 21 7RD C12 H122 SING N N 22 7RD C11 H111 SING N N 23 7RD C11 H112 SING N N 24 7RD C10 H101 SING N N 25 7RD C10 H102 SING N N 26 7RD C9 H91C SING N N 27 7RD C9 H92C SING N N 28 7RD O1 H1 SING N N 29 7RD C6 H61C SING N N 30 7RD C6 H62C SING N N 31 7RD C6 H63C SING N N 32 7RD C4 H4 SING N N 33 7RD C3 H31C SING N N 34 7RD C3 H32C SING N N 35 7RD C3 H33C SING N N 36 7RD C1 HA SING N N 37 7RD C HC1 SING N N 38 7RD C HC2 SING N N 39 # 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 7RD SMILES ACDLabs 12.01 "O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C" 7RD InChI InChI 1.03 "InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1" 7RD InChIKey InChI 1.03 YWCFDTCBMVZYIG-ATWMFIQVSA-N 7RD SMILES_CANONICAL CACTVS 3.385 "C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]" 7RD SMILES CACTVS 3.385 "CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]" 7RD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C" 7RD SMILES "OpenEye OEToolkits" 1.9.2 "CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C" # 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 7RD "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one" 7RD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5R)-3-(4-azidobutyl)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-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 7RD "Create component" 2013-09-19 EBI 7RD "Initial release" 2013-10-09 RCSB 7RD "Modify descriptor" 2014-09-05 RCSB #