data_S46 # _chem_comp.id S46 _chem_comp.name "(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-06-13 _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 220.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S46 _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 4L94 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S46 C01 C01 C 0 1 N N N -1.255 8.077 27.742 -1.132 -0.883 0.527 C01 S46 1 S46 C02 C02 C 0 1 N N N -1.030 6.609 27.689 -2.230 -1.472 -0.365 C02 S46 2 S46 N03 N03 N 0 1 N N N -1.255 6.054 26.372 -3.523 -0.877 -0.002 N03 S46 3 S46 C04 C04 C 0 1 N N N -0.409 6.660 25.387 -3.531 0.571 -0.248 C04 S46 4 S46 C05 C05 C 0 1 N N N -0.336 8.144 25.485 -2.486 1.244 0.649 C05 S46 5 S46 N06 N06 N 0 1 N N N -1.153 8.732 26.497 -1.185 0.584 0.433 N06 S46 6 S46 C07 C07 C 0 1 N N N -1.106 4.879 26.390 -4.625 -1.538 -0.714 C07 S46 7 S46 C08 C08 C 0 1 N N N -1.808 10.014 26.311 -0.081 1.305 0.157 C08 S46 8 S46 O09 O09 O 0 1 N N N -2.502 10.455 27.197 -0.168 2.505 -0.022 O09 S46 9 S46 C10 C10 C 0 1 Y N N -1.721 10.721 24.989 1.233 0.639 0.072 C10 S46 10 S46 C11 C11 C 0 1 Y N N -0.479 11.123 24.564 2.161 1.041 -0.893 C11 S46 11 S46 C12 C12 C 0 1 Y N N -2.890 10.979 24.226 1.556 -0.390 0.960 C12 S46 12 S46 C13 C13 C 0 1 Y N N -2.741 11.656 22.981 2.783 -1.009 0.877 C13 S46 13 S46 C14 C14 C 0 1 Y N N -1.491 12.056 22.557 3.701 -0.610 -0.088 C14 S46 14 S46 C15 C15 C 0 1 Y N N -0.348 11.803 23.324 3.386 0.417 -0.970 C15 S46 15 S46 O16 O16 O 0 1 N N N -1.324 12.671 21.378 4.910 -1.222 -0.166 O16 S46 16 S46 H1 H1 H 0 1 N N N -0.509 8.514 28.422 -1.295 -1.191 1.559 H1 S46 17 S46 H2 H2 H 0 1 N N N -2.264 8.255 28.142 -0.157 -1.236 0.189 H2 S46 18 S46 H3 H3 H 0 1 N N N -1.717 6.122 28.397 -2.008 -1.251 -1.409 H3 S46 19 S46 H4 H4 H 0 1 N N N 0.009 6.402 27.985 -2.273 -2.552 -0.224 H4 S46 20 S46 H6 H6 H 0 1 N N N -0.794 6.397 24.391 -3.291 0.764 -1.294 H6 S46 21 S46 H7 H7 H 0 1 N N N 0.607 6.255 25.506 -4.518 0.973 -0.021 H7 S46 22 S46 H8 H8 H 0 1 N N N 0.709 8.419 25.690 -2.407 2.300 0.390 H8 S46 23 S46 H9 H9 H 0 1 N N N -0.642 8.564 24.515 -2.780 1.141 1.693 H9 S46 24 S46 H10 H10 H 0 1 N N N -1.764 4.437 27.152 -4.642 -2.597 -0.455 H10 S46 25 S46 H11 H11 H 0 1 N N N -1.357 4.463 25.403 -5.570 -1.079 -0.427 H11 S46 26 S46 H12 H12 H 0 1 N N N -0.058 4.646 26.631 -4.480 -1.430 -1.789 H12 S46 27 S46 H13 H13 H 0 1 N N N 0.393 10.923 25.169 1.917 1.838 -1.579 H13 S46 28 S46 H14 H14 H 0 1 N N N -3.863 10.671 24.579 0.844 -0.700 1.710 H14 S46 29 S46 H15 H15 H 0 1 N N N -3.608 11.856 22.369 3.034 -1.804 1.563 H15 S46 30 S46 H16 H16 H 0 1 N N N 0.624 12.122 22.977 4.102 0.724 -1.718 H16 S46 31 S46 H17 H17 H 0 1 N N N -0.404 12.872 21.253 4.924 -1.991 -0.752 H17 S46 32 # 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 S46 O16 C14 SING N N 1 S46 C14 C13 DOUB Y N 2 S46 C14 C15 SING Y N 3 S46 C13 C12 SING Y N 4 S46 C15 C11 DOUB Y N 5 S46 C12 C10 DOUB Y N 6 S46 C11 C10 SING Y N 7 S46 C10 C08 SING N N 8 S46 C04 C05 SING N N 9 S46 C04 N03 SING N N 10 S46 C05 N06 SING N N 11 S46 C08 N06 SING N N 12 S46 C08 O09 DOUB N N 13 S46 N03 C07 SING N N 14 S46 N03 C02 SING N N 15 S46 N06 C01 SING N N 16 S46 C02 C01 SING N N 17 S46 C01 H1 SING N N 18 S46 C01 H2 SING N N 19 S46 C02 H3 SING N N 20 S46 C02 H4 SING N N 21 S46 C04 H6 SING N N 22 S46 C04 H7 SING N N 23 S46 C05 H8 SING N N 24 S46 C05 H9 SING N N 25 S46 C07 H10 SING N N 26 S46 C07 H11 SING N N 27 S46 C07 H12 SING N N 28 S46 C11 H13 SING N N 29 S46 C12 H14 SING N N 30 S46 C13 H15 SING N N 31 S46 C15 H16 SING N N 32 S46 O16 H17 SING N N 33 # 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 S46 SMILES ACDLabs 12.01 "O=C(N1CCN(C)CC1)c2ccc(O)cc2" S46 InChI InChI 1.03 "InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3" S46 InChIKey InChI 1.03 NGNUDVSZXGEJKN-UHFFFAOYSA-N S46 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(O)cc2" S46 SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(O)cc2" S46 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C(=O)c2ccc(cc2)O" S46 SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)C(=O)c2ccc(cc2)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 S46 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone" S46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S46 "Create component" 2013-06-24 PDBJ S46 "Initial release" 2014-06-18 RCSB #