data_IT5 # _chem_comp.id IT5 _chem_comp.name "4-cyano-4-phenylpiperidine-1-carbodithioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-12 _chem_comp.pdbx_modified_date 2011-10-14 _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 262.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IT5 _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 3P5L _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 IT5 N11 N11 N 0 1 N N N -4.691 4.196 10.894 1.225 -1.838 -2.469 N11 IT5 1 IT5 N22 N22 N 0 1 N N N -5.293 2.569 14.815 -1.777 -0.196 -0.272 N22 IT5 2 IT5 SAB SAB S 0 1 N N N -4.914 0.147 15.950 -3.775 1.548 -0.411 SAB IT5 3 IT5 SAC SAC S 0 1 N N N -7.224 1.880 16.647 -3.793 -0.852 1.403 SAC IT5 4 IT5 CAD CAD C 0 1 N N N -4.416 4.379 11.991 1.148 -1.158 -1.562 CAD IT5 5 IT5 CAE CAE C 0 1 Y N N -1.195 7.935 13.688 4.970 0.743 0.962 CAE IT5 6 IT5 CAF CAF C 0 1 Y N N -1.045 6.926 12.674 4.574 -0.581 0.927 CAF IT5 7 IT5 CAG CAG C 0 1 Y N N -2.255 7.844 14.625 4.096 1.737 0.563 CAG IT5 8 IT5 CAH CAH C 0 1 Y N N -1.957 5.884 12.621 3.305 -0.911 0.490 CAH IT5 9 IT5 CAI CAI C 0 1 Y N N -3.183 6.799 14.582 2.829 1.406 0.120 CAI IT5 10 IT5 CAJ CAJ C 0 1 N N N -6.117 3.726 14.473 -1.102 0.625 -1.285 CAJ IT5 11 IT5 CAK CAK C 0 1 N N N -4.221 2.235 13.903 -1.095 -1.394 0.236 CAK IT5 12 IT5 CAL CAL C 0 1 N N N -5.258 4.922 14.201 0.292 0.998 -0.769 CAL IT5 13 IT5 CAM CAM C 0 1 N N N -3.341 3.416 13.902 0.299 -0.994 0.732 CAM IT5 14 IT5 CAN CAN C 0 1 N N N -5.680 1.712 15.859 -2.998 0.145 0.187 CAN IT5 15 IT5 CAO CAO C 0 1 Y N N -3.046 5.806 13.561 2.431 0.083 0.089 CAO IT5 16 IT5 CAQ CAQ C 0 1 N N N -4.043 4.629 13.463 1.048 -0.277 -0.387 CAQ IT5 17 IT5 HSAC HSAC H 0 0 N N N -7.409 0.690 17.135 -4.993 -0.131 1.564 HSAC IT5 18 IT5 HAE HAE H 0 1 N N N -0.501 8.761 13.736 5.961 1.002 1.306 HAE IT5 19 IT5 HAF HAF H 0 1 N N N -0.233 6.980 11.964 5.257 -1.357 1.239 HAF IT5 20 IT5 HAG HAG H 0 1 N N N -2.348 8.600 15.391 4.404 2.772 0.595 HAG IT5 21 IT5 HAH HAH H 0 1 N N N -1.850 5.120 11.865 2.996 -1.945 0.461 HAH IT5 22 IT5 HAI HAI H 0 1 N N N -3.985 6.743 15.303 2.147 2.183 -0.193 HAI IT5 23 IT5 HAJ HAJ H 0 1 N N N -6.707 3.495 13.574 -1.009 0.059 -2.212 HAJ IT5 24 IT5 HAJA HAJA H 0 0 N N N -6.790 3.950 15.314 -1.680 1.531 -1.467 HAJA IT5 25 IT5 HAK HAK H 0 1 N N N -3.679 1.340 14.242 -1.668 -1.819 1.061 HAK IT5 26 IT5 HAKA HAKA H 0 0 N N N -4.610 2.032 12.894 -1.003 -2.129 -0.563 HAKA IT5 27 IT5 HAL HAL H 0 1 N N N -5.850 5.635 13.609 0.840 1.526 -1.549 HAL IT5 28 IT5 HALA HALA H 0 0 N N N -4.969 5.358 15.169 0.196 1.640 0.106 HALA IT5 29 IT5 HAM HAM H 0 1 N N N -2.969 3.577 14.925 0.203 -0.330 1.591 HAM IT5 30 IT5 HAMA HAMA H 0 0 N N N -2.503 3.228 13.215 0.851 -1.888 1.023 HAMA IT5 31 # 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 IT5 N11 CAD TRIP N N 1 IT5 CAK N22 SING N N 2 IT5 CAJ N22 SING N N 3 IT5 N22 CAN SING N N 4 IT5 CAN SAB DOUB N N 5 IT5 CAN SAC SING N N 6 IT5 SAC HSAC SING N N 7 IT5 CAD CAQ SING N N 8 IT5 CAF CAE DOUB Y N 9 IT5 CAE CAG SING Y N 10 IT5 CAE HAE SING N N 11 IT5 CAH CAF SING Y N 12 IT5 CAF HAF SING N N 13 IT5 CAI CAG DOUB Y N 14 IT5 CAG HAG SING N N 15 IT5 CAH CAO DOUB Y N 16 IT5 CAH HAH SING N N 17 IT5 CAO CAI SING Y N 18 IT5 CAI HAI SING N N 19 IT5 CAL CAJ SING N N 20 IT5 CAJ HAJ SING N N 21 IT5 CAJ HAJA SING N N 22 IT5 CAM CAK SING N N 23 IT5 CAK HAK SING N N 24 IT5 CAK HAKA SING N N 25 IT5 CAQ CAL SING N N 26 IT5 CAL HAL SING N N 27 IT5 CAL HALA SING N N 28 IT5 CAQ CAM SING N N 29 IT5 CAM HAM SING N N 30 IT5 CAM HAMA SING N N 31 IT5 CAQ CAO 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 IT5 SMILES ACDLabs 12.01 "S=C(S)N2CCC(C#N)(c1ccccc1)CC2" IT5 SMILES_CANONICAL CACTVS 3.370 "SC(=S)N1CCC(CC1)(C#N)c2ccccc2" IT5 SMILES CACTVS 3.370 "SC(=S)N1CCC(CC1)(C#N)c2ccccc2" IT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N" IT5 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N" IT5 InChI InChI 1.03 "InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17)" IT5 InChIKey InChI 1.03 GPPHSVWKEUXGQQ-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 IT5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-cyano-4-phenylpiperidine-1-carbodithioic acid" IT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-cyano-4-phenyl-piperidine-1-carbodithioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IT5 "Create component" 2010-10-12 RCSB IT5 "Modify aromatic_flag" 2011-06-04 RCSB IT5 "Modify descriptor" 2011-06-04 RCSB #