data_NV7 # _chem_comp.id NV7 _chem_comp.name "1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 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 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 244.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NV7 _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 5QR5 _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 NV7 N1 N1 N 0 1 N N N 52.389 -14.114 -10.911 1.719 0.068 -0.298 N1 NV7 1 NV7 C4 C1 C 0 1 N N N 51.814 -10.560 -8.730 -2.192 1.214 0.704 C4 NV7 2 NV7 C5 C2 C 0 1 Y N N 50.539 -9.929 -8.299 -3.310 0.305 0.262 C5 NV7 3 NV7 C6 C3 C 0 1 Y N N 49.755 -8.991 -8.860 -3.673 -0.843 0.861 C6 NV7 4 NV7 C7 C4 C 0 1 Y N N 48.668 -8.761 -7.970 -4.757 -1.367 0.120 C7 NV7 5 NV7 C8 C5 C 0 1 Y N N 48.875 -9.590 -6.893 -4.992 -0.507 -0.887 C8 NV7 6 NV7 C10 C6 C 0 1 N N N 52.934 -12.862 -11.478 1.333 1.456 -0.595 C10 NV7 7 NV7 C1 C7 C 0 1 N N N 52.324 -16.887 -10.912 4.070 -0.675 -1.502 C1 NV7 8 NV7 C2 C8 C 0 1 N N N 51.057 -13.893 -10.309 0.681 -0.972 -0.361 C2 NV7 9 NV7 C3 C9 C 0 1 N N N 51.164 -12.822 -9.243 -0.515 -0.518 0.482 C3 NV7 10 NV7 C9 C10 C 0 1 N N N 52.997 -11.801 -10.401 0.111 1.814 0.257 C9 NV7 11 NV7 N2 N2 N 0 1 N N N 51.684 -11.565 -9.792 -0.944 0.815 0.040 N2 NV7 12 NV7 O1 O1 O 0 1 N N N 51.476 -15.369 -12.820 3.808 0.883 0.648 O1 NV7 13 NV7 O2 O2 O 0 1 N N N 53.887 -15.440 -12.357 3.171 -1.497 0.872 O2 NV7 14 NV7 O3 O3 O 0 1 Y N N 50.028 -10.308 -7.085 -4.116 0.507 -0.793 O3 NV7 15 NV7 S1 S1 S 0 1 N N N 52.542 -15.436 -11.869 3.283 -0.314 0.092 S1 NV7 16 NV7 H1 H1 H 0 1 N N N 52.266 -11.047 -7.854 -2.433 2.243 0.437 H1 NV7 17 NV7 H2 H2 H 0 1 N N N 52.482 -9.765 -9.093 -2.068 1.140 1.785 H2 NV7 18 NV7 H3 H3 H 0 1 N N N 49.920 -8.503 -9.809 -3.222 -1.282 1.739 H3 NV7 19 NV7 H4 H4 H 0 1 N N N 47.847 -8.074 -8.112 -5.294 -2.282 0.323 H4 NV7 20 NV7 H5 H5 H 0 1 N N N 48.230 -9.664 -6.030 -5.757 -0.612 -1.642 H5 NV7 21 NV7 H6 H6 H 0 1 N N N 53.945 -13.047 -11.869 2.158 2.125 -0.353 H6 NV7 22 NV7 H7 H7 H 0 1 N N N 52.283 -12.516 -12.295 1.082 1.547 -1.652 H7 NV7 23 NV7 H8 H8 H 0 1 N N N 53.133 -16.963 -10.171 5.115 -0.940 -1.339 H8 NV7 24 NV7 H9 H9 H 0 1 N N N 51.355 -16.842 -10.394 3.556 -1.508 -1.982 H9 NV7 25 NV7 H10 H10 H 0 1 N N N 52.347 -17.768 -11.571 4.014 0.205 -2.143 H10 NV7 26 NV7 H11 H11 H 0 1 N N N 50.351 -13.568 -11.087 0.367 -1.114 -1.395 H11 NV7 27 NV7 H12 H12 H 0 1 N N N 50.698 -14.829 -9.856 1.075 -1.908 0.037 H12 NV7 28 NV7 H13 H13 H 0 1 N N N 50.166 -12.640 -8.818 -1.336 -1.224 0.359 H13 NV7 29 NV7 H14 H14 H 0 1 N N N 51.842 -13.173 -8.451 -0.226 -0.477 1.532 H14 NV7 30 NV7 H15 H15 H 0 1 N N N 53.698 -12.128 -9.619 0.392 1.823 1.310 H15 NV7 31 NV7 H16 H16 H 0 1 N N N 53.357 -10.862 -10.847 -0.256 2.799 -0.030 H16 NV7 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 NV7 O1 S1 DOUB N N 1 NV7 O2 S1 DOUB N N 2 NV7 S1 C1 SING N N 3 NV7 S1 N1 SING N N 4 NV7 C10 N1 SING N N 5 NV7 C10 C9 SING N N 6 NV7 N1 C2 SING N N 7 NV7 C9 N2 SING N N 8 NV7 C2 C3 SING N N 9 NV7 N2 C3 SING N N 10 NV7 N2 C4 SING N N 11 NV7 C6 C5 DOUB Y N 12 NV7 C6 C7 SING Y N 13 NV7 C4 C5 SING N N 14 NV7 C5 O3 SING Y N 15 NV7 C7 C8 DOUB Y N 16 NV7 O3 C8 SING Y N 17 NV7 C4 H1 SING N N 18 NV7 C4 H2 SING N N 19 NV7 C6 H3 SING N N 20 NV7 C7 H4 SING N N 21 NV7 C8 H5 SING N N 22 NV7 C10 H6 SING N N 23 NV7 C10 H7 SING N N 24 NV7 C1 H8 SING N N 25 NV7 C1 H9 SING N N 26 NV7 C1 H10 SING N N 27 NV7 C2 H11 SING N N 28 NV7 C2 H12 SING N N 29 NV7 C3 H13 SING N N 30 NV7 C3 H14 SING N N 31 NV7 C9 H15 SING N N 32 NV7 C9 H16 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 NV7 SMILES ACDLabs 12.01 "N2(CCN(Cc1occc1)CC2)S(C)(=O)=O" NV7 InChI InChI 1.03 "InChI=1S/C10H16N2O3S/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10/h2-3,8H,4-7,9H2,1H3" NV7 InChIKey InChI 1.03 GATWUHAFAYSJAM-UHFFFAOYSA-N NV7 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCN(CC1)Cc2occc2" NV7 SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCN(CC1)Cc2occc2" NV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCN(CC1)Cc2ccco2" NV7 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCN(CC1)Cc2ccco2" # # 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 NV7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine" NV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(furan-2-ylmethyl)-4-methylsulfonyl-piperazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NV7 "Create component" 2019-05-28 RCSB NV7 "Initial release" 2019-08-07 RCSB ##