data_5HH # _chem_comp.id 5HH _chem_comp.name "N-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2017-01-13 _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 394.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HH _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 5DYY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5HH C2 C1 C 0 1 Y N N 1.377 -11.397 -19.652 6.236 -3.239 0.069 C2 5HH 1 5HH C3 C2 C 0 1 Y N N 1.312 -10.347 -18.735 5.733 -2.967 1.340 C3 5HH 2 5HH C4 C3 C 0 1 Y N N 7.560 -5.525 -13.480 -7.076 -2.525 -0.399 C4 5HH 3 5HH C5 C4 C 0 1 Y N N 5.508 -4.917 -14.624 -7.456 -0.196 -0.802 C5 5HH 4 5HH C6 C5 C 0 1 Y N N 1.699 -12.687 -19.245 5.919 -2.450 -0.994 C6 5HH 5 5HH C7 C6 C 0 1 Y N N 1.556 -10.595 -17.385 4.910 -1.905 1.556 C7 5HH 6 5HH C10 C7 C 0 1 Y N N 4.944 -6.133 -14.249 -6.097 0.041 -0.719 C10 5HH 7 5HH C11 C8 C 0 1 Y N N 2.473 -14.442 -16.128 3.901 0.558 -1.666 C11 5HH 8 5HH C12 C9 C 0 1 Y N N 2.096 -12.116 -15.589 3.713 0.039 0.667 C12 5HH 9 5HH C14 C10 C 0 1 Y N N 1.865 -11.879 -16.946 4.560 -1.067 0.483 C14 5HH 10 5HH C16 C11 C 0 1 Y N N 2.413 -13.415 -15.188 3.398 0.830 -0.395 C16 5HH 11 5HH C18 C12 C 0 1 N N N 6.169 -12.115 -14.130 -1.920 2.032 0.729 C18 5HH 12 5HH C19 C13 C 0 1 N N N 6.846 -9.673 -14.496 -3.987 0.826 1.443 C19 5HH 13 5HH C20 C14 C 0 1 N N N 5.820 -10.490 -12.367 -1.927 -0.423 1.185 C20 5HH 14 5HH C21 C15 C 0 1 N N R 5.133 -11.544 -13.183 -1.322 0.684 0.318 C21 5HH 15 5HH C13 C16 C 0 1 Y N N 1.936 -12.923 -17.885 5.072 -1.343 -0.810 C13 5HH 16 5HH C8 C17 C 0 1 Y N N 2.243 -14.215 -17.474 4.723 -0.505 -1.882 C8 5HH 17 5HH S1 S1 S 0 1 N N N 2.721 -13.858 -13.506 2.340 2.218 -0.159 S1 5HH 18 5HH O1 O1 O 0 1 N N N 1.530 -14.615 -12.950 2.439 2.570 1.215 O1 5HH 19 5HH O2 O2 O 0 1 N N N 3.893 -14.836 -13.407 2.625 3.125 -1.215 O2 5HH 20 5HH N2 N1 N 0 1 N N N 3.051 -12.622 -12.622 0.786 1.697 -0.396 N2 5HH 21 5HH C23 C18 C 0 1 N N N 4.496 -12.578 -12.264 0.195 0.716 0.517 C23 5HH 22 5HH C17 C19 C 0 1 N N N 6.395 -10.989 -15.170 -3.443 1.971 0.584 C17 5HH 23 5HH N1 N2 N 0 1 N N N 6.152 -9.334 -13.207 -3.385 -0.441 1.010 N1 5HH 24 5HH C22 C20 C 0 1 N N N 5.119 -8.273 -13.139 -3.745 -0.747 -0.381 C22 5HH 25 5HH C15 C21 C 0 1 Y N N 5.680 -7.043 -13.486 -5.227 -1.005 -0.471 C15 5HH 26 5HH C9 C22 C 0 1 Y N N 6.988 -6.733 -13.098 -5.716 -2.289 -0.317 C9 5HH 27 5HH C1 C23 C 0 1 Y N N 6.818 -4.619 -14.237 -7.946 -1.479 -0.641 C1 5HH 28 5HH H1 H1 H 0 1 N N N 1.174 -11.204 -20.695 6.890 -4.086 -0.075 H1 5HH 29 5HH H2 H2 H 0 1 N N N 1.074 -9.348 -19.069 6.000 -3.610 2.166 H2 5HH 30 5HH H3 H3 H 0 1 N N N 8.574 -5.289 -13.192 -7.457 -3.528 -0.278 H3 5HH 31 5HH H4 H4 H 0 1 N N N 4.939 -4.210 -15.209 -8.136 0.621 -0.996 H4 5HH 32 5HH H5 H5 H 0 1 N N N 1.765 -13.491 -19.963 6.316 -2.672 -1.973 H5 5HH 33 5HH H6 H6 H 0 1 N N N 1.505 -9.784 -16.674 4.527 -1.708 2.546 H6 5HH 34 5HH H7 H7 H 0 1 N N N 3.935 -6.374 -14.549 -5.714 1.043 -0.845 H7 5HH 35 5HH H8 H8 H 0 1 N N N 2.706 -15.443 -15.797 3.635 1.202 -2.491 H8 5HH 36 5HH H9 H9 H 0 1 N N N 2.031 -11.314 -14.868 3.316 0.261 1.646 H9 5HH 37 5HH H10 H10 H 0 1 N N N 5.792 -13.026 -14.617 -1.661 2.244 1.766 H10 5HH 38 5HH H11 H11 H 0 1 N N N 7.102 -12.345 -13.595 -1.523 2.818 0.086 H11 5HH 39 5HH H12 H12 H 0 1 N N N 7.924 -9.750 -14.290 -3.739 1.008 2.489 H12 5HH 40 5HH H13 H13 H 0 1 N N N 6.666 -8.851 -15.204 -5.070 0.771 1.331 H13 5HH 41 5HH H14 H14 H 0 1 N N N 6.744 -10.906 -11.940 -1.514 -1.386 0.885 H14 5HH 42 5HH H15 H15 H 0 1 N N N 5.153 -10.168 -11.554 -1.689 -0.236 2.232 H15 5HH 43 5HH H16 H16 H 0 1 N N N 4.338 -11.070 -13.778 -1.548 0.490 -0.730 H16 5HH 44 5HH H17 H17 H 0 1 N N N 2.301 -15.023 -18.188 5.104 -0.703 -2.873 H17 5HH 45 5HH H18 H18 H 0 1 N N N 2.815 -11.790 -13.125 0.268 2.041 -1.141 H18 5HH 46 5HH H19 H19 H 0 1 N N N 4.958 -13.564 -12.422 0.421 0.996 1.546 H19 5HH 47 5HH H20 H20 H 0 1 N N N 4.619 -12.280 -11.212 0.610 -0.270 0.309 H20 5HH 48 5HH H21 H21 H 0 1 N N N 5.454 -10.809 -15.711 -3.879 2.913 0.916 H21 5HH 49 5HH H22 H22 H 0 1 N N N 7.171 -11.310 -15.881 -3.703 1.797 -0.460 H22 5HH 50 5HH H24 H24 H 0 1 N N N 4.720 -8.217 -12.115 -3.484 0.098 -1.018 H24 5HH 51 5HH H25 H25 H 0 1 N N N 4.303 -8.512 -13.837 -3.202 -1.632 -0.710 H25 5HH 52 5HH H26 H26 H 0 1 N N N 7.554 -7.433 -12.501 -5.036 -3.107 -0.132 H26 5HH 53 5HH H27 H27 H 0 1 N N N 7.260 -3.677 -14.527 -9.008 -1.663 -0.706 H27 5HH 54 # 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 5HH C2 C6 DOUB Y N 1 5HH C2 C3 SING Y N 2 5HH C6 C13 SING Y N 3 5HH C3 C7 DOUB Y N 4 5HH C13 C8 DOUB Y N 5 5HH C13 C14 SING Y N 6 5HH C8 C11 SING Y N 7 5HH C7 C14 SING Y N 8 5HH C14 C12 DOUB Y N 9 5HH C11 C16 DOUB Y N 10 5HH C12 C16 SING Y N 11 5HH C16 S1 SING N N 12 5HH C17 C19 SING N N 13 5HH C17 C18 SING N N 14 5HH C5 C10 DOUB Y N 15 5HH C5 C1 SING Y N 16 5HH C19 N1 SING N N 17 5HH C10 C15 SING Y N 18 5HH C1 C4 DOUB Y N 19 5HH C18 C21 SING N N 20 5HH S1 O2 DOUB N N 21 5HH S1 O1 DOUB N N 22 5HH S1 N2 SING N N 23 5HH C15 C22 SING N N 24 5HH C15 C9 DOUB Y N 25 5HH C4 C9 SING Y N 26 5HH N1 C22 SING N N 27 5HH N1 C20 SING N N 28 5HH C21 C20 SING N N 29 5HH C21 C23 SING N N 30 5HH N2 C23 SING N N 31 5HH C2 H1 SING N N 32 5HH C3 H2 SING N N 33 5HH C4 H3 SING N N 34 5HH C5 H4 SING N N 35 5HH C6 H5 SING N N 36 5HH C7 H6 SING N N 37 5HH C10 H7 SING N N 38 5HH C11 H8 SING N N 39 5HH C12 H9 SING N N 40 5HH C18 H10 SING N N 41 5HH C18 H11 SING N N 42 5HH C19 H12 SING N N 43 5HH C19 H13 SING N N 44 5HH C20 H14 SING N N 45 5HH C20 H15 SING N N 46 5HH C21 H16 SING N N 47 5HH C8 H17 SING N N 48 5HH N2 H18 SING N N 49 5HH C23 H19 SING N N 50 5HH C23 H20 SING N N 51 5HH C17 H21 SING N N 52 5HH C17 H22 SING N N 53 5HH C22 H24 SING N N 54 5HH C22 H25 SING N N 55 5HH C9 H26 SING N N 56 5HH C1 H27 SING N N 57 # 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 5HH SMILES ACDLabs 12.01 "c1cc2c(cc1)cc(cc2)S(=O)(=O)NCC3CCCN(C3)Cc4ccccc4" 5HH InChI InChI 1.03 "InChI=1S/C23H26N2O2S/c26-28(27,23-13-12-21-10-4-5-11-22(21)15-23)24-16-20-9-6-14-25(18-20)17-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,20,24H,6,9,14,16-18H2/t20-/m0/s1" 5HH InChIKey InChI 1.03 LOOROLBHYLIWTF-FQEVSTJZSA-N 5HH SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(NC[C@@H]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3" 5HH SMILES CACTVS 3.385 "O=[S](=O)(NC[CH]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4c3" 5HH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2CCC[C@H](C2)CNS(=O)(=O)c3ccc4ccccc4c3" 5HH SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2CCCC(C2)CNS(=O)(=O)c3ccc4ccccc4c3" # 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 5HH "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide" 5HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[(3R)-1-(phenylmethyl)piperidin-3-yl]methyl]naphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5HH "Create component" 2015-09-25 EBI 5HH "Initial release" 2017-01-18 RCSB #