data_1X2 # _chem_comp.id 1X2 _chem_comp.name 6-isothiocyanatohexylbenzene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-25 _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 219.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1X2 _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 4OYQ _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 1X2 C10 C1 C 0 1 Y N N 40.915 12.650 2.954 3.867 -0.010 0.448 C10 1X2 1 1X2 C11 C2 C 0 1 Y N N 41.676 11.861 3.808 4.337 1.289 0.403 C11 1X2 2 1X2 C12 C3 C 0 1 Y N N 42.069 10.577 3.394 5.552 1.563 -0.197 C12 1X2 3 1X2 C13 C4 C 0 1 Y N N 41.696 10.102 2.140 6.297 0.539 -0.751 C13 1X2 4 1X2 C14 C5 C 0 1 Y N N 40.931 10.902 1.285 5.827 -0.760 -0.705 C14 1X2 5 1X2 C15 C6 C 0 1 Y N N 40.535 12.184 1.695 4.615 -1.036 -0.100 C15 1X2 6 1X2 S01 S1 S 0 1 N N N 34.527 12.888 7.871 -6.818 1.008 -0.076 S01 1X2 7 1X2 C02 C7 C 0 1 N N N 35.354 14.147 8.668 -5.690 -0.061 -0.070 C02 1X2 8 1X2 N03 N1 N 0 1 N N N 35.807 15.283 7.939 -4.783 -0.921 -0.066 N03 1X2 9 1X2 C04 C8 C 0 1 N N N 35.660 15.218 6.497 -3.495 -0.630 -0.701 C04 1X2 10 1X2 C05 C9 C 0 1 N N N 37.056 15.192 5.932 -2.379 -0.726 0.342 C05 1X2 11 1X2 C06 C10 C 0 1 N N N 37.105 15.641 4.466 -1.034 -0.422 -0.321 C06 1X2 12 1X2 C07 C11 C 0 1 N N N 38.535 15.610 3.979 0.081 -0.518 0.721 C07 1X2 13 1X2 C08 C12 C 0 1 N N N 38.958 14.109 3.645 1.426 -0.214 0.059 C08 1X2 14 1X2 C09 C13 C 0 1 N N N 40.493 14.038 3.396 2.542 -0.310 1.101 C09 1X2 15 1X2 H1 H1 H 0 1 N N N 41.963 12.231 4.781 3.755 2.089 0.835 H1 1X2 16 1X2 H2 H2 H 0 1 N N N 42.662 9.957 4.050 5.919 2.578 -0.232 H2 1X2 17 1X2 H3 H3 H 0 1 N N N 41.998 9.114 1.827 7.246 0.754 -1.219 H3 1X2 18 1X2 H4 H4 H 0 1 N N N 40.646 10.533 0.311 6.411 -1.561 -1.134 H4 1X2 19 1X2 H5 H5 H 0 1 N N N 39.941 12.805 1.041 4.247 -2.051 -0.065 H5 1X2 20 1X2 H8 H8 H 0 1 N N N 35.116 16.101 6.129 -3.311 -1.351 -1.497 H8 1X2 21 1X2 H9 H9 H 0 1 N N N 35.116 14.306 6.210 -3.515 0.377 -1.119 H9 1X2 22 1X2 H10 H10 H 0 1 N N N 37.445 14.165 6.000 -2.563 -0.004 1.138 H10 1X2 23 1X2 H11 H11 H 0 1 N N N 37.690 15.864 6.528 -2.359 -1.732 0.761 H11 1X2 24 1X2 H12 H12 H 0 1 N N N 36.711 16.665 4.382 -0.850 -1.143 -1.117 H12 1X2 25 1X2 H13 H13 H 0 1 N N N 36.494 14.962 3.854 -1.055 0.585 -0.740 H13 1X2 26 1X2 H14 H14 H 0 1 N N N 39.196 16.011 4.761 -0.102 0.203 1.518 H14 1X2 27 1X2 H15 H15 H 0 1 N N N 38.626 16.226 3.072 0.102 -1.524 1.140 H15 1X2 28 1X2 H16 H16 H 0 1 N N N 38.426 13.771 2.744 1.610 -0.935 -0.738 H16 1X2 29 1X2 H17 H17 H 0 1 N N N 38.695 13.458 4.492 1.406 0.792 -0.360 H17 1X2 30 1X2 H18 H18 H 0 1 N N N 41.019 14.293 4.328 2.562 -1.316 1.520 H18 1X2 31 1X2 H19 H19 H 0 1 N N N 40.763 14.761 2.612 2.358 0.411 1.898 H19 1X2 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 1X2 C14 C15 DOUB Y N 1 1X2 C14 C13 SING Y N 2 1X2 C15 C10 SING Y N 3 1X2 C13 C12 DOUB Y N 4 1X2 C10 C09 SING N N 5 1X2 C10 C11 DOUB Y N 6 1X2 C12 C11 SING Y N 7 1X2 C09 C08 SING N N 8 1X2 C08 C07 SING N N 9 1X2 C07 C06 SING N N 10 1X2 C06 C05 SING N N 11 1X2 C05 C04 SING N N 12 1X2 C04 N03 SING N N 13 1X2 S01 C02 DOUB N N 14 1X2 N03 C02 DOUB N N 15 1X2 C11 H1 SING N N 16 1X2 C12 H2 SING N N 17 1X2 C13 H3 SING N N 18 1X2 C14 H4 SING N N 19 1X2 C15 H5 SING N N 20 1X2 C04 H8 SING N N 21 1X2 C04 H9 SING N N 22 1X2 C05 H10 SING N N 23 1X2 C05 H11 SING N N 24 1X2 C06 H12 SING N N 25 1X2 C06 H13 SING N N 26 1X2 C07 H14 SING N N 27 1X2 C07 H15 SING N N 28 1X2 C08 H16 SING N N 29 1X2 C08 H17 SING N N 30 1X2 C09 H18 SING N N 31 1X2 C09 H19 SING N N 32 # 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 1X2 SMILES ACDLabs 12.01 S=C=N/CCCCCCc1ccccc1 1X2 InChI InChI 1.03 InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2 1X2 InChIKey InChI 1.03 VJNWEQGIPZMBMA-UHFFFAOYSA-N 1X2 SMILES_CANONICAL CACTVS 3.385 S=C=NCCCCCCc1ccccc1 1X2 SMILES CACTVS 3.385 S=C=NCCCCCCc1ccccc1 1X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CCCCCCN=C=S" 1X2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CCCCCCN=C=S" # 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 1X2 "SYSTEMATIC NAME" ACDLabs 12.01 "(6-isothiocyanatohexyl)benzene" 1X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-isothiocyanatohexylbenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1X2 "Create component" 2014-02-25 RCSB 1X2 "Initial release" 2014-03-05 RCSB 1X2 "Modify descriptor" 2014-09-05 RCSB #