data_10H # _chem_comp.id 10H _chem_comp.name "1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-21 _chem_comp.pdbx_modified_date 2013-03-15 _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 320.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10H _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 4H7C _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 10H CAA CAA C 0 1 N N N -4.640 8.399 14.374 -2.428 -2.225 0.063 CAA 10H 1 10H CAS CAS C 0 1 N N R -4.630 9.233 15.728 -2.954 -1.083 0.936 CAS 10H 2 10H CAM CAM C 0 1 N N N -4.835 10.707 15.363 -4.455 -1.271 1.177 CAM 10H 3 10H CAI CAI C 0 1 N N N -3.640 11.348 14.690 -5.002 -0.057 1.931 CAI 10H 4 10H CAJ CAJ C 0 1 N N N -2.395 11.152 15.537 -4.803 1.203 1.086 CAJ 10H 5 10H CAO CAO C 0 1 N N N -2.111 9.671 15.746 -3.306 1.419 0.844 CAO 10H 6 10H NAU NAU N 0 1 N N N -3.280 8.865 16.138 -2.742 0.199 0.250 NAU 10H 7 10H SAV SAV S 0 1 N N N -3.168 7.753 17.367 -1.884 0.267 -1.165 SAV 10H 8 10H OAC OAC O 0 1 N N N -1.826 7.873 18.050 -2.133 -0.956 -1.844 OAC 10H 9 10H OAD OAD O 0 1 N N N -4.373 7.670 18.207 -2.151 1.541 -1.734 OAD 10H 10 10H CAR CAR C 0 1 Y N N -3.140 6.278 16.375 -0.174 0.261 -0.739 CAR 10H 11 10H CAH CAH C 0 1 Y N N -4.315 5.549 16.223 0.541 -0.922 -0.773 CAH 10H 12 10H CAF CAF C 0 1 Y N N -4.335 4.384 15.442 1.881 -0.930 -0.440 CAF 10H 13 10H CAG CAG C 0 1 Y N N -1.947 5.839 15.771 0.451 1.440 -0.378 CAG 10H 14 10H CAE CAE C 0 1 Y N N -1.968 4.662 14.989 1.791 1.439 -0.044 CAE 10H 15 10H CAQ CAQ C 0 1 Y N N -3.151 3.948 14.807 2.510 0.251 -0.071 CAQ 10H 16 10H NAT NAT N 0 1 N N N -3.255 2.805 14.062 3.869 0.247 0.267 NAT 10H 17 10H CAN CAN C 0 1 N N N -4.384 1.888 14.265 4.582 1.372 0.642 CAN 10H 18 10H CAK CAK C 0 1 N N N -4.133 0.665 13.332 5.843 1.103 0.909 CAK 10H 19 10H CAL CAL C 0 1 N N N -2.941 1.062 12.470 6.023 -0.385 0.693 CAL 10H 20 10H CAP CAP C 0 1 N N N -2.464 2.383 13.077 4.645 -0.856 0.273 CAP 10H 21 10H OAB OAB O 0 1 N N N -1.398 2.928 12.747 4.311 -1.988 -0.006 OAB 10H 22 10H H1 H1 H 0 1 N N N -4.495 7.332 14.599 -1.398 -2.015 -0.227 H1 10H 23 10H H2 H2 H 0 1 N N N -5.605 8.538 13.865 -2.464 -3.158 0.625 H2 10H 24 10H H3 H3 H 0 1 N N N -3.827 8.750 13.721 -3.046 -2.314 -0.830 H3 10H 25 10H H4 H4 H 0 1 N N N -5.404 8.871 16.421 -2.426 -1.079 1.890 H4 10H 26 10H H5 H5 H 0 1 N N N -5.052 11.265 16.286 -4.968 -1.367 0.220 H5 10H 27 10H H6 H6 H 0 1 N N N -5.695 10.778 14.681 -4.618 -2.172 1.769 H6 10H 28 10H H7 H7 H 0 1 N N N -3.486 10.885 13.704 -6.065 -0.200 2.126 H7 10H 29 10H H8 H8 H 0 1 N N N -3.828 12.424 14.564 -4.471 0.052 2.877 H8 10H 30 10H H9 H9 H 0 1 N N N -1.537 11.616 15.029 -5.313 1.084 0.130 H9 10H 31 10H H10 H10 H 0 1 N N N -2.545 11.632 16.515 -5.214 2.063 1.614 H10 10H 32 10H H11 H11 H 0 1 N N N -1.715 9.263 14.805 -3.163 2.257 0.162 H11 10H 33 10H H12 H12 H 0 1 N N N -1.351 9.577 16.535 -2.808 1.628 1.791 H12 10H 34 10H H13 H13 H 0 1 N N N -5.219 5.883 16.710 0.051 -1.840 -1.060 H13 10H 35 10H H14 H14 H 0 1 N N N -5.251 3.823 15.327 2.439 -1.854 -0.467 H14 10H 36 10H H15 H15 H 0 1 N N N -1.029 6.393 15.903 -0.109 2.364 -0.357 H15 10H 37 10H H16 H16 H 0 1 N N N -1.057 4.312 14.527 2.279 2.360 0.238 H16 10H 38 10H H17 H17 H 0 1 N N N -5.223 2.033 14.930 4.152 2.361 0.707 H17 10H 39 10H H18 H18 H 0 1 N N N -4.685 -0.263 13.303 6.601 1.807 1.221 H18 10H 40 10H H19 H19 H 0 1 N N N -3.246 1.201 11.422 6.751 -0.579 -0.094 H19 10H 41 10H H20 H20 H 0 1 N N N -2.150 0.300 12.523 6.326 -0.868 1.623 H20 10H 42 # 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 10H CAL CAP SING N N 1 10H CAL CAK SING N N 2 10H OAB CAP DOUB N N 3 10H CAP NAT SING N N 4 10H CAK CAN DOUB N N 5 10H NAT CAN SING N N 6 10H NAT CAQ SING N N 7 10H CAA CAS SING N N 8 10H CAI CAM SING N N 9 10H CAI CAJ SING N N 10 10H CAQ CAE DOUB Y N 11 10H CAQ CAF SING Y N 12 10H CAE CAG SING Y N 13 10H CAM CAS SING N N 14 10H CAF CAH DOUB Y N 15 10H CAJ CAO SING N N 16 10H CAS NAU SING N N 17 10H CAO NAU SING N N 18 10H CAG CAR DOUB Y N 19 10H NAU SAV SING N N 20 10H CAH CAR SING Y N 21 10H CAR SAV SING N N 22 10H SAV OAC DOUB N N 23 10H SAV OAD DOUB N N 24 10H CAA H1 SING N N 25 10H CAA H2 SING N N 26 10H CAA H3 SING N N 27 10H CAS H4 SING N N 28 10H CAM H5 SING N N 29 10H CAM H6 SING N N 30 10H CAI H7 SING N N 31 10H CAI H8 SING N N 32 10H CAJ H9 SING N N 33 10H CAJ H10 SING N N 34 10H CAO H11 SING N N 35 10H CAO H12 SING N N 36 10H CAH H13 SING N N 37 10H CAF H14 SING N N 38 10H CAG H15 SING N N 39 10H CAE H16 SING N N 40 10H CAN H17 SING N N 41 10H CAK H18 SING N N 42 10H CAL H19 SING N N 43 10H CAL H20 SING N N 44 # 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 10H SMILES ACDLabs 12.01 "O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3" 10H InChI InChI 1.03 "InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1" 10H InChIKey InChI 1.03 MCVNUKURBWEELF-CYBMUJFWSA-N 10H SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O" 10H SMILES CACTVS 3.370 "C[CH]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O" 10H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O" 10H SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=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 10H "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one" 10H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3H-pyrrol-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 10H "Create component" 2012-09-21 RCSB 10H "Initial release" 2013-03-20 RCSB #