data_2XC # _chem_comp.id 2XC _chem_comp.name "(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-03 _chem_comp.pdbx_modified_date 2014-05-02 _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 307.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XC _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 4Q0O _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 2XC CAS CAS C 0 1 Y N N -0.805 -30.527 -13.914 -4.967 -0.899 -1.270 CAS 2XC 1 2XC CAT CAT C 0 1 Y N N -0.222 -29.448 -14.580 -6.268 -1.340 -1.117 CAT 2XC 2 2XC CAU CAU C 0 1 Y N N -0.919 -28.283 -14.744 -6.982 -1.007 0.019 CAU 2XC 3 2XC CAV CAV C 0 1 Y N N -2.244 -28.121 -14.301 -6.394 -0.234 1.003 CAV 2XC 4 2XC CAW CAW C 0 1 Y N N -2.826 -29.216 -13.615 -5.092 0.206 0.851 CAW 2XC 5 2XC CAR CAR C 0 1 Y N N -2.081 -30.424 -13.428 -4.379 -0.126 -0.286 CAR 2XC 6 2XC CAP CAP C 0 1 N N R -2.500 -31.625 -12.788 -2.958 0.349 -0.449 CAP 2XC 7 2XC CAQ CAQ C 0 1 N N N -3.883 -31.466 -12.450 -2.103 -0.190 0.701 CAQ 2XC 8 2XC CAO CAO C 0 1 N N N -1.653 -31.929 -11.517 -2.926 1.879 -0.430 CAO 2XC 9 2XC CAN CAN C 0 1 N N N -2.512 -32.567 -10.437 -1.487 2.363 -0.629 CAN 2XC 10 2XC CAM CAM C 0 1 N N N -3.520 -33.543 -11.116 -0.616 1.847 0.520 CAM 2XC 11 2XC NAL NAL N 0 1 N N N -4.532 -32.629 -11.730 -0.755 0.386 0.600 NAL 2XC 12 2XC CAK CAK C 0 1 N N N -5.518 -32.255 -10.932 0.347 -0.420 0.580 CAK 2XC 13 2XC CAI CAI C 0 1 N N N -6.216 -30.888 -10.931 1.572 0.115 0.384 CAI 2XC 14 2XC CAH CAH C 0 1 N N N -7.433 -30.634 -10.060 2.697 -0.729 0.245 CAH 2XC 15 2XC OAJ OAJ O 0 1 N N N -7.969 -31.565 -9.417 2.563 -1.938 0.303 OAJ 2XC 16 2XC CAE CAE C 0 1 Y N N -8.038 -29.371 -10.107 4.037 -0.144 0.030 CAE 2XC 17 2XC CAD CAD C 0 1 Y N N -7.494 -28.252 -10.797 4.196 1.242 -0.031 CAD 2XC 18 2XC CAC CAC C 0 1 Y N N -8.183 -27.043 -10.814 5.449 1.782 -0.231 CAC 2XC 19 2XC CAB CAB C 0 1 Y N N -9.431 -26.921 -10.207 6.551 0.955 -0.373 CAB 2XC 20 2XC CAA CAA C 0 1 Y N N -9.991 -28.035 -9.567 6.407 -0.417 -0.314 CAA 2XC 21 2XC CAF CAF C 0 1 Y N N -9.290 -29.228 -9.528 5.155 -0.976 -0.108 CAF 2XC 22 2XC OAG OAG O 0 1 N N N -9.866 -30.339 -8.898 5.013 -2.324 -0.045 OAG 2XC 23 2XC H1 H1 H 0 1 N N N -0.249 -31.444 -13.782 -4.408 -1.162 -2.155 H1 2XC 24 2XC H2 H2 H 0 1 N N N 0.783 -29.533 -14.967 -6.727 -1.944 -1.886 H2 2XC 25 2XC H3 H3 H 0 1 N N N -0.432 -27.453 -15.234 -7.998 -1.351 0.138 H3 2XC 26 2XC H4 H4 H 0 1 N N N -2.791 -27.206 -14.475 -6.952 0.027 1.890 H4 2XC 27 2XC H5 H5 H 0 1 N N N -3.833 -29.139 -13.233 -4.633 0.810 1.619 H5 2XC 28 2XC H6 H6 H 0 1 N N N -2.386 -32.472 -13.481 -2.561 -0.012 -1.398 H6 2XC 29 2XC H7 H7 H 0 1 N N N -3.971 -30.580 -11.804 -2.551 0.094 1.654 H7 2XC 30 2XC H8 H8 H 0 1 N N N -4.439 -31.296 -13.384 -2.042 -1.276 0.633 H8 2XC 31 2XC H9 H9 H 0 1 N N N -0.837 -32.618 -11.783 -3.553 2.266 -1.233 H9 2XC 32 2XC H10 H10 H 0 1 N N N -1.229 -30.990 -11.133 -3.300 2.238 0.529 H10 2XC 33 2XC H11 H11 H 0 1 N N N -1.873 -33.123 -9.735 -1.104 1.984 -1.576 H11 2XC 34 2XC H12 H12 H 0 1 N N N -3.062 -31.786 -9.892 -1.469 3.453 -0.639 H12 2XC 35 2XC H13 H13 H 0 1 N N N -3.988 -34.205 -10.372 0.427 2.104 0.332 H13 2XC 36 2XC H14 H14 H 0 1 N N N -3.021 -34.151 -11.885 -0.941 2.299 1.457 H14 2XC 37 2XC H15 H15 H 0 1 N N N -5.865 -32.981 -10.212 0.239 -1.485 0.722 H15 2XC 38 2XC H16 H16 H 0 1 N N N -5.836 -30.096 -11.559 1.691 1.187 0.332 H16 2XC 39 2XC H17 H17 H 0 1 N N N -6.546 -28.341 -11.308 3.340 1.890 0.078 H17 2XC 40 2XC H18 H18 H 0 1 N N N -7.744 -26.187 -11.305 5.571 2.854 -0.279 H18 2XC 41 2XC H19 H19 H 0 1 N N N -9.960 -25.980 -10.229 7.529 1.386 -0.530 H19 2XC 42 2XC H20 H20 H 0 1 N N N -10.965 -27.963 -9.106 7.272 -1.055 -0.426 H20 2XC 43 2XC H21 H21 H 0 1 N N N -9.270 -31.077 -8.949 4.844 -2.742 -0.900 H21 2XC 44 # 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 2XC CAU CAT DOUB Y N 1 2XC CAU CAV SING Y N 2 2XC CAT CAS SING Y N 3 2XC CAV CAW DOUB Y N 4 2XC CAS CAR DOUB Y N 5 2XC CAW CAR SING Y N 6 2XC CAR CAP SING N N 7 2XC CAP CAQ SING N N 8 2XC CAP CAO SING N N 9 2XC CAQ NAL SING N N 10 2XC NAL CAM SING N N 11 2XC NAL CAK SING N N 12 2XC CAO CAN SING N N 13 2XC CAM CAN SING N N 14 2XC CAK CAI DOUB N E 15 2XC CAI CAH SING N N 16 2XC CAC CAD DOUB Y N 17 2XC CAC CAB SING Y N 18 2XC CAD CAE SING Y N 19 2XC CAB CAA DOUB Y N 20 2XC CAE CAH SING N N 21 2XC CAE CAF DOUB Y N 22 2XC CAH OAJ DOUB N N 23 2XC CAA CAF SING Y N 24 2XC CAF OAG SING N N 25 2XC CAS H1 SING N N 26 2XC CAT H2 SING N N 27 2XC CAU H3 SING N N 28 2XC CAV H4 SING N N 29 2XC CAW H5 SING N N 30 2XC CAP H6 SING N N 31 2XC CAQ H7 SING N N 32 2XC CAQ H8 SING N N 33 2XC CAO H9 SING N N 34 2XC CAO H10 SING N N 35 2XC CAN H11 SING N N 36 2XC CAN H12 SING N N 37 2XC CAM H13 SING N N 38 2XC CAM H14 SING N N 39 2XC CAK H15 SING N N 40 2XC CAI H16 SING N N 41 2XC CAD H17 SING N N 42 2XC CAC H18 SING N N 43 2XC CAB H19 SING N N 44 2XC CAA H20 SING N N 45 2XC OAG H21 SING N N 46 # 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 2XC SMILES ACDLabs 12.01 "O=C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O" 2XC InChI InChI 1.03 "InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1" 2XC InChIKey InChI 1.03 DGYJHACBCFLLBR-VSOYFRJCSA-N 2XC SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3" 2XC SMILES CACTVS 3.385 "Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3" 2XC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3ccccc3O" 2XC SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O" # 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 2XC "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one" 2XC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-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 2XC "Create component" 2014-04-03 RCSB 2XC "Initial release" 2014-05-07 RCSB #