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 
# 
