data_J30 # _chem_comp.id J30 _chem_comp.name "4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-14 _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 328.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J30 _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 3OTU _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 J30 SD SD S 0 1 N N N -6.745 -13.640 -10.901 7.800 1.011 -0.460 SD J30 1 J30 CE CE C 0 1 N N N -5.331 -14.346 -10.118 6.017 1.308 -0.607 CE J30 2 J30 CH CH C 0 1 N N N -3.687 -13.765 -11.975 3.752 0.279 -0.373 CH J30 3 J30 CZ CZ C 0 1 N N N -4.079 -13.570 -10.511 5.256 0.029 -0.250 CZ J30 4 J30 C12 C12 C 0 1 N N N -2.333 -13.121 -12.182 3.002 -0.980 -0.022 C12 J30 5 J30 O13 O13 O 0 1 N N N -1.810 -12.486 -11.278 3.612 -1.980 0.296 O13 J30 6 J30 N14 N14 N 0 1 N N N -1.741 -13.267 -13.363 1.655 -0.996 -0.061 N14 J30 7 J30 C15 C15 C 0 1 N N N -0.432 -12.664 -13.587 0.905 -2.214 0.278 C15 J30 8 J30 C16 C16 C 0 1 N N N -0.385 -12.200 -15.037 -0.162 -1.855 1.319 C16 J30 9 J30 C17 C17 C 0 1 N N N 0.260 -13.427 -17.109 -2.118 -0.481 1.704 C17 J30 10 J30 N17 N17 N 0 1 N N N -0.454 -13.407 -15.838 -0.978 -0.743 0.814 N17 J30 11 J30 C18 C18 C 0 1 N N N -1.241 -14.550 -15.380 -0.169 0.468 0.625 C18 J30 12 J30 C19 C19 C 0 1 N N N -2.344 -14.019 -14.462 0.897 0.206 -0.438 C19 J30 13 J30 C40 C40 C 0 1 Y N N -0.409 -14.364 -18.085 -3.061 0.488 1.039 C40 J30 14 J30 C41 C41 C 0 1 Y N N 0.009 -15.681 -18.154 -3.970 0.036 0.067 C41 J30 15 J30 C42 C42 C 0 1 Y N N -0.600 -16.555 -19.044 -4.850 0.963 -0.546 C42 J30 16 J30 C43 C43 C 0 1 Y N N -1.626 -16.103 -19.869 -4.795 2.316 -0.171 C43 J30 17 J30 C44 C44 C 0 1 Y N N -2.040 -14.777 -19.802 -3.902 2.718 0.774 C44 J30 18 J30 C45 C45 C 0 1 Y N N -1.430 -13.908 -18.907 -3.041 1.806 1.381 C45 J30 19 J30 C46 C46 C 0 1 Y N N 1.038 -16.121 -17.324 -4.025 -1.317 -0.308 C46 J30 20 J30 C47 C47 C 0 1 Y N N 1.459 -17.444 -17.386 -4.919 -1.719 -1.252 C47 J30 21 J30 C48 C48 C 0 1 Y N N 0.849 -18.322 -18.276 -5.783 -0.807 -1.856 C48 J30 22 J30 C49 C49 C 0 1 Y N N -0.179 -17.880 -19.105 -5.759 0.511 -1.518 C49 J30 23 J30 HSD HSD H 0 1 N N N -7.703 -14.404 -10.468 8.333 2.199 -0.797 HSD J30 24 J30 HE HE H 0 1 N N N -5.459 -14.302 -9.026 5.724 2.106 0.075 HE J30 25 J30 HEA HEA H 0 1 N N N -5.224 -15.394 -10.435 5.780 1.598 -1.630 HEA J30 26 J30 HH HH H 0 1 N N N -4.433 -13.292 -12.631 3.459 1.078 0.308 HH J30 27 J30 HHA HHA H 0 1 N N N -3.634 -14.838 -12.211 3.514 0.569 -1.397 HHA J30 28 J30 HZ HZ H 0 1 N N N -4.270 -12.500 -10.345 5.549 -0.770 -0.931 HZ J30 29 J30 HZA HZA H 0 1 N N N -3.246 -13.917 -9.882 5.493 -0.261 0.774 HZA J30 30 J30 H15 H15 H 0 1 N N N -0.288 -11.809 -12.911 0.424 -2.610 -0.617 H15 J30 31 J30 H15A H15A H 0 0 N N N 0.362 -13.402 -13.399 1.584 -2.961 0.689 H15A J30 32 J30 H16 H16 H 0 1 N N N -1.232 -11.535 -15.261 -0.799 -2.721 1.500 H16 J30 33 J30 H16A H16A H 0 0 N N N 0.546 -11.650 -15.240 0.323 -1.559 2.249 H16A J30 34 J30 H17 H17 H 0 1 N N N 1.292 -13.767 -16.935 -2.641 -1.415 1.908 H17 J30 35 J30 H17A H17A H 0 0 N N N 0.266 -12.412 -17.533 -1.758 -0.054 2.639 H17A J30 36 J30 H18 H18 H 0 1 N N N -1.685 -15.071 -16.241 -0.812 1.288 0.303 H18 J30 37 J30 H18A H18A H 0 0 N N N -0.599 -15.254 -14.830 0.316 0.733 1.565 H18A J30 38 J30 H19 H19 H 0 1 N N N -2.922 -14.863 -14.056 1.570 1.061 -0.500 H19 J30 39 J30 H19A H19A H 0 0 N N N -3.012 -13.359 -15.035 0.419 0.043 -1.404 H19A J30 40 J30 H43 H43 H 0 1 N N N -2.101 -16.782 -20.561 -5.459 3.034 -0.630 H43 J30 41 J30 H44 H44 H 0 1 N N N -2.834 -14.424 -20.444 -3.862 3.759 1.060 H44 J30 42 J30 H45 H45 H 0 1 N N N -1.750 -12.878 -18.851 -2.341 2.151 2.128 H45 J30 43 J30 H46 H46 H 0 1 N N N 1.507 -15.435 -16.634 -3.360 -2.034 0.151 H46 J30 44 J30 H47 H47 H 0 1 N N N 2.257 -17.789 -16.745 -4.958 -2.759 -1.538 H47 J30 45 J30 H48 H48 H 0 1 N N N 1.174 -19.351 -18.324 -6.482 -1.152 -2.603 H48 J30 46 J30 H49 H49 H 0 1 N N N -0.649 -18.565 -19.795 -6.435 1.206 -1.994 H49 J30 47 # 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 J30 SD CE SING N N 1 J30 SD HSD SING N N 2 J30 CZ CE SING N N 3 J30 CE HE SING N N 4 J30 CE HEA SING N N 5 J30 C12 CH SING N N 6 J30 CH CZ SING N N 7 J30 CH HH SING N N 8 J30 CH HHA SING N N 9 J30 CZ HZ SING N N 10 J30 CZ HZA SING N N 11 J30 N14 C12 SING N N 12 J30 C12 O13 DOUB N N 13 J30 C19 N14 SING N N 14 J30 C15 N14 SING N N 15 J30 C16 C15 SING N N 16 J30 C15 H15 SING N N 17 J30 C15 H15A SING N N 18 J30 N17 C16 SING N N 19 J30 C16 H16 SING N N 20 J30 C16 H16A SING N N 21 J30 C40 C17 SING N N 22 J30 C17 N17 SING N N 23 J30 C17 H17 SING N N 24 J30 C17 H17A SING N N 25 J30 N17 C18 SING N N 26 J30 C18 C19 SING N N 27 J30 C18 H18 SING N N 28 J30 C18 H18A SING N N 29 J30 C19 H19 SING N N 30 J30 C19 H19A SING N N 31 J30 C45 C40 DOUB Y N 32 J30 C41 C40 SING Y N 33 J30 C42 C41 SING Y N 34 J30 C41 C46 DOUB Y N 35 J30 C43 C42 SING Y N 36 J30 C49 C42 DOUB Y N 37 J30 C43 C44 DOUB Y N 38 J30 C43 H43 SING N N 39 J30 C44 C45 SING Y N 40 J30 C44 H44 SING N N 41 J30 C45 H45 SING N N 42 J30 C47 C46 SING Y N 43 J30 C46 H46 SING N N 44 J30 C48 C47 DOUB Y N 45 J30 C47 H47 SING N N 46 J30 C49 C48 SING Y N 47 J30 C48 H48 SING N N 48 J30 C49 H49 SING N N 49 # 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 J30 SMILES ACDLabs 12.01 "O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS" J30 SMILES_CANONICAL CACTVS 3.370 "SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23" J30 SMILES CACTVS 3.370 "SCCCC(=O)N1CCN(CC1)Cc2cccc3ccccc23" J30 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS" J30 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS" J30 InChI InChI 1.03 "InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2" J30 InChIKey InChI 1.03 KGVPRVVVECAVEV-UHFFFAOYSA-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 J30 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanylbutan-1-one" J30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanyl-butan-1-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 J30 "Create component" 2010-09-14 RCSB J30 "Modify aromatic_flag" 2011-06-04 RCSB J30 "Modify descriptor" 2011-06-04 RCSB #