data_0QV # _chem_comp.id 0QV _chem_comp.name "(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 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 2012-04-18 _chem_comp.pdbx_modified_date 2012-05-18 _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 260.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0QV _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 4EPW _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 0QV CAJ CAJ C 0 1 N N N -25.478 -2.613 -12.619 1.321 -1.012 0.690 CAJ 0QV 1 0QV CAH CAH C 0 1 N N N -24.729 -2.453 -13.990 2.539 -1.710 0.076 CAH 0QV 2 0QV CAQ CAQ C 0 1 N N N -25.702 -2.089 -15.122 3.814 -1.003 0.539 CAQ 0QV 3 0QV OAA OAA O 0 1 N N N -26.611 -3.211 -15.252 4.954 -1.671 -0.007 OAA 0QV 4 0QV CAI CAI C 0 1 N N N -26.548 -0.778 -14.887 3.797 0.451 0.059 CAI 0QV 5 0QV CAK CAK C 0 1 N N N -27.100 -0.861 -13.485 2.594 1.173 0.673 CAK 0QV 6 0QV NAR NAR N 0 1 N N N -26.065 -1.238 -12.465 1.375 0.417 0.353 NAR 0QV 7 0QV CAM CAM C 0 1 N N N -25.744 -0.404 -11.401 0.327 1.023 -0.238 CAM 0QV 8 0QV SAB SAB S 0 1 N N N -26.455 1.211 -11.473 0.354 2.714 -0.505 SAB 0QV 9 0QV CAN CAN C 0 1 Y N N -24.886 -0.744 -10.303 -0.839 0.234 -0.654 CAN 0QV 10 0QV CAP CAP C 0 1 Y N N -23.880 0.104 -9.734 -2.079 0.018 0.115 CAP 0QV 11 0QV CAF CAF C 0 1 Y N N -23.423 1.405 -9.995 -2.528 0.440 1.364 CAF 0QV 12 0QV CAD CAD C 0 1 Y N N -22.396 1.961 -9.268 -3.774 0.053 1.807 CAD 0QV 13 0QV CAC CAC C 0 1 Y N N -21.824 1.250 -8.225 -4.580 -0.752 1.015 CAC 0QV 14 0QV CAE CAE C 0 1 Y N N -22.302 -0.026 -7.894 -4.148 -1.176 -0.223 CAE 0QV 15 0QV CAO CAO C 0 1 Y N N -23.328 -0.612 -8.645 -2.893 -0.797 -0.688 CAO 0QV 16 0QV NAL NAL N 0 1 Y N N -24.011 -1.790 -8.568 -2.200 -1.055 -1.852 NAL 0QV 17 0QV CAG CAG C 0 1 Y N N -24.899 -1.868 -9.577 -0.991 -0.440 -1.829 CAG 0QV 18 0QV H1 H1 H 0 1 N N N -26.260 -3.385 -12.671 0.407 -1.448 0.286 H1 0QV 19 0QV H2 H2 H 0 1 N N N -24.782 -2.851 -11.801 1.336 -1.133 1.773 H2 0QV 20 0QV H3 H3 H 0 1 N N N -24.230 -3.402 -14.238 2.562 -2.751 0.398 H3 0QV 21 0QV H4 H4 H 0 1 N N N -23.976 -1.657 -13.896 2.473 -1.667 -1.011 H4 0QV 22 0QV H5 H5 H 0 1 N N N -25.128 -1.964 -16.052 3.867 -1.025 1.627 H5 0QV 23 0QV H6 H6 H 0 1 N N N -26.113 -4.008 -15.394 5.029 -2.598 0.256 H6 0QV 24 0QV H7 H7 H 0 1 N N N -25.907 0.110 -14.990 4.717 0.947 0.369 H7 0QV 25 0QV H8 H8 H 0 1 N N N -27.371 -0.722 -15.615 3.719 0.474 -1.028 H8 0QV 26 0QV H9 H9 H 0 1 N N N -27.517 0.120 -13.214 2.715 1.230 1.755 H9 0QV 27 0QV H10 H10 H 0 1 N N N -27.900 -1.616 -13.468 2.520 2.178 0.258 H10 0QV 28 0QV H11 H11 H 0 1 N N N -23.887 1.981 -10.782 -1.902 1.066 1.982 H11 0QV 29 0QV H12 H12 H 0 1 N N N -22.036 2.950 -9.510 -4.125 0.378 2.775 H12 0QV 30 0QV H13 H13 H 0 1 N N N -21.007 1.680 -7.665 -5.555 -1.049 1.372 H13 0QV 31 0QV H14 H14 H 0 1 N N N -21.877 -0.559 -7.056 -4.783 -1.803 -0.831 H14 0QV 32 0QV H15 H15 H 0 1 N N N -23.873 -2.490 -7.868 -2.532 -1.596 -2.586 H15 0QV 33 0QV H16 H16 H 0 1 N N N -25.534 -2.720 -9.773 -0.258 -0.481 -2.622 H16 0QV 34 # 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 0QV OAA CAQ SING N N 1 0QV CAQ CAI SING N N 2 0QV CAQ CAH SING N N 3 0QV CAI CAK SING N N 4 0QV CAH CAJ SING N N 5 0QV CAK NAR SING N N 6 0QV CAJ NAR SING N N 7 0QV NAR CAM SING N N 8 0QV SAB CAM DOUB N N 9 0QV CAM CAN SING N N 10 0QV CAN CAP SING Y N 11 0QV CAN CAG DOUB Y N 12 0QV CAF CAP DOUB Y N 13 0QV CAF CAD SING Y N 14 0QV CAP CAO SING Y N 15 0QV CAG NAL SING Y N 16 0QV CAD CAC DOUB Y N 17 0QV CAO NAL SING Y N 18 0QV CAO CAE DOUB Y N 19 0QV CAC CAE SING Y N 20 0QV CAJ H1 SING N N 21 0QV CAJ H2 SING N N 22 0QV CAH H3 SING N N 23 0QV CAH H4 SING N N 24 0QV CAQ H5 SING N N 25 0QV OAA H6 SING N N 26 0QV CAI H7 SING N N 27 0QV CAI H8 SING N N 28 0QV CAK H9 SING N N 29 0QV CAK H10 SING N N 30 0QV CAF H11 SING N N 31 0QV CAD H12 SING N N 32 0QV CAC H13 SING N N 33 0QV CAE H14 SING N N 34 0QV NAL H15 SING N N 35 0QV CAG H16 SING N N 36 # 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 0QV SMILES ACDLabs 12.01 "S=C(c2c1ccccc1nc2)N3CCC(O)CC3" 0QV InChI InChI 1.03 "InChI=1S/C14H16N2OS/c17-10-5-7-16(8-6-10)14(18)12-9-15-13-4-2-1-3-11(12)13/h1-4,9-10,15,17H,5-8H2" 0QV InChIKey InChI 1.03 VTQVMVULAOZKHG-UHFFFAOYSA-N 0QV SMILES_CANONICAL CACTVS 3.370 "OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23" 0QV SMILES CACTVS 3.370 "OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23" 0QV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O" 0QV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O" # 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 0QV "SYSTEMATIC NAME" ACDLabs 12.01 "(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione" 0QV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1H-indol-3-yl-(4-oxidanylpiperidin-1-yl)methanethione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0QV "Create component" 2012-04-18 RCSB #