data_5HB # _chem_comp.id 5HB _chem_comp.name "N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 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 2016-09-30 _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 408.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HB _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 5DYT _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 5HB C10 C1 C 0 1 N N N 6.051 -9.599 -14.526 4.019 -1.210 0.789 C10 5HB 1 5HB C13 C2 C 0 1 Y N N 5.685 -7.167 -13.075 5.141 1.142 -0.539 C13 5HB 2 5HB C15 C3 C 0 1 Y N N 5.213 -5.218 -14.399 5.100 3.494 -0.091 C15 5HB 3 5HB C17 C4 C 0 1 Y N N 7.379 -5.485 -13.355 6.695 2.092 1.015 C17 5HB 4 5HB C24 C5 C 0 1 Y N N 2.273 -14.155 -15.792 -2.734 0.564 -1.388 C24 5HB 5 5HB C26 C6 C 0 1 Y N N 1.623 -12.679 -17.555 -4.586 1.796 -0.510 C26 5HB 6 5HB C28 C7 C 0 1 Y N N 0.976 -11.188 -19.312 -6.442 3.010 0.384 C28 5HB 7 5HB C04 C8 C 0 1 N N N 4.405 -15.382 -12.950 -0.641 -1.644 1.929 C04 5HB 8 5HB N05 N1 N 0 1 N N N 4.360 -13.962 -13.314 -0.588 -1.485 0.474 N05 5HB 9 5HB C06 C9 C 0 1 N N N 5.246 -13.100 -12.508 0.633 -0.990 -0.166 C06 5HB 10 5HB C07 C10 C 0 1 N N R 5.550 -11.819 -13.275 1.576 -2.163 -0.441 C07 5HB 11 5HB C08 C11 C 0 1 N N N 6.709 -12.018 -14.263 2.059 -2.753 0.887 C08 5HB 12 5HB C09 C12 C 0 1 N N N 6.969 -10.710 -15.043 2.850 -1.689 1.652 C09 5HB 13 5HB N11 N2 N 0 1 N N N 6.170 -9.451 -13.056 3.506 -0.654 -0.469 N11 5HB 14 5HB C12 C13 C 0 1 N N N 5.290 -8.384 -12.546 4.589 -0.059 -1.263 C12 5HB 15 5HB C14 C14 C 0 1 Y N N 4.803 -6.432 -13.864 4.597 2.393 -0.760 C14 5HB 16 5HB C16 C15 C 0 1 Y N N 6.497 -4.751 -14.141 6.147 3.343 0.799 C16 5HB 17 5HB C18 C16 C 0 1 Y N N 6.972 -6.698 -12.818 6.189 0.991 0.351 C18 5HB 18 5HB C19 C17 C 0 1 N N N 5.901 -10.706 -12.325 2.783 -1.671 -1.243 C19 5HB 19 5HB S20 S1 S 0 1 N N N 2.803 -13.395 -13.238 -1.910 -1.866 -0.449 S20 5HB 20 5HB O21 O1 O 0 1 N N N 2.634 -12.124 -12.394 -1.438 -2.027 -1.779 O21 5HB 21 5HB O22 O2 O 0 1 N N N 1.974 -14.569 -12.681 -2.612 -2.882 0.255 O22 5HB 22 5HB C23 C18 C 0 1 Y N N 2.331 -13.074 -14.909 -2.962 -0.452 -0.462 C23 5HB 23 5HB C25 C19 C 0 1 Y N N 1.917 -13.967 -17.118 -3.523 1.672 -1.421 C25 5HB 24 5HB C27 C20 C 0 1 Y N N 1.269 -12.477 -18.882 -5.423 2.925 -0.513 C27 5HB 25 5HB C29 C21 C 0 1 Y N N 1.049 -10.106 -18.440 -6.670 1.993 1.310 C29 5HB 26 5HB C30 C22 C 0 1 Y N N 1.414 -10.301 -17.117 -5.887 0.881 1.336 C30 5HB 27 5HB C31 C23 C 0 1 Y N N 1.697 -11.592 -16.674 -4.825 0.757 0.424 C31 5HB 28 5HB C32 C24 C 0 1 Y N N 2.060 -11.782 -15.345 -3.984 -0.369 0.432 C32 5HB 29 5HB H1 H1 H 0 1 N N N 6.330 -8.650 -15.007 4.576 -0.442 1.326 H1 5HB 30 5HB H2 H2 H 0 1 N N N 5.010 -9.846 -14.779 4.678 -2.051 0.572 H2 5HB 31 5HB H3 H3 H 0 1 N N N 4.538 -4.640 -15.012 4.672 4.471 -0.261 H3 5HB 32 5HB H4 H4 H 0 1 N N N 8.375 -5.113 -13.164 7.513 1.974 1.711 H4 5HB 33 5HB H5 H5 H 0 1 N N N 2.508 -15.148 -15.437 -1.915 0.473 -2.086 H5 5HB 34 5HB H6 H6 H 0 1 N N N 0.687 -11.024 -20.340 -7.084 3.879 0.379 H6 5HB 35 5HB H7 H7 H 0 1 N N N 5.443 -15.743 -13.005 -0.311 -2.647 2.197 H7 5HB 36 5HB H8 H8 H 0 1 N N N 4.027 -15.510 -11.925 0.013 -0.909 2.398 H8 5HB 37 5HB H9 H9 H 0 1 N N N 3.779 -15.959 -13.647 -1.664 -1.493 2.274 H9 5HB 38 5HB H10 H10 H 0 1 N N N 4.749 -12.849 -11.559 0.378 -0.500 -1.106 H10 5HB 39 5HB H11 H11 H 0 1 N N N 6.185 -13.634 -12.300 1.125 -0.275 0.495 H11 5HB 40 5HB H12 H12 H 0 1 N N N 4.654 -11.530 -13.844 1.049 -2.928 -1.010 H12 5HB 41 5HB H13 H13 H 0 1 N N N 6.451 -12.819 -14.971 1.200 -3.066 1.480 H13 5HB 42 5HB H14 H14 H 0 1 N N N 7.617 -12.298 -13.708 2.699 -3.614 0.692 H14 5HB 43 5HB H15 H15 H 0 1 N N N 6.771 -10.878 -16.112 3.232 -2.116 2.579 H15 5HB 44 5HB H16 H16 H 0 1 N N N 8.018 -10.408 -14.908 2.198 -0.846 1.881 H16 5HB 45 5HB H18 H18 H 0 1 N N N 5.358 -8.346 -11.449 4.201 0.249 -2.234 H18 5HB 46 5HB H19 H19 H 0 1 N N N 4.251 -8.593 -12.842 5.381 -0.794 -1.405 H19 5HB 47 5HB H20 H20 H 0 1 N N N 3.808 -6.804 -14.058 3.780 2.511 -1.455 H20 5HB 48 5HB H21 H21 H 0 1 N N N 6.814 -3.806 -14.556 6.540 4.202 1.321 H21 5HB 49 5HB H22 H22 H 0 1 N N N 7.648 -7.275 -12.205 6.611 0.013 0.528 H22 5HB 50 5HB H23 H23 H 0 1 N N N 5.061 -10.546 -11.632 3.447 -2.509 -1.451 H23 5HB 51 5HB H24 H24 H 0 1 N N N 6.798 -10.989 -11.755 2.441 -1.237 -2.183 H24 5HB 52 5HB H25 H25 H 0 1 N N N 1.869 -14.804 -17.799 -3.335 2.452 -2.144 H25 5HB 53 5HB H26 H26 H 0 1 N N N 1.222 -13.308 -19.570 -5.258 3.721 -1.225 H26 5HB 54 5HB H27 H27 H 0 1 N N N 0.821 -9.112 -18.795 -7.486 2.086 2.012 H27 5HB 55 5HB H28 H28 H 0 1 N N N 1.478 -9.463 -16.438 -6.076 0.101 2.059 H28 5HB 56 5HB H29 H29 H 0 1 N N N 2.130 -10.944 -14.667 -4.155 -1.169 1.138 H29 5HB 57 # 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 5HB C28 C27 DOUB Y N 1 5HB C28 C29 SING Y N 2 5HB C27 C26 SING Y N 3 5HB C29 C30 DOUB Y N 4 5HB C26 C25 DOUB Y N 5 5HB C26 C31 SING Y N 6 5HB C25 C24 SING Y N 7 5HB C30 C31 SING Y N 8 5HB C31 C32 DOUB Y N 9 5HB C24 C23 DOUB Y N 10 5HB C32 C23 SING Y N 11 5HB C09 C10 SING N N 12 5HB C09 C08 SING N N 13 5HB C23 S20 SING N N 14 5HB C10 N11 SING N N 15 5HB C15 C16 DOUB Y N 16 5HB C15 C14 SING Y N 17 5HB C08 C07 SING N N 18 5HB C16 C17 SING Y N 19 5HB C14 C13 DOUB Y N 20 5HB C17 C18 DOUB Y N 21 5HB N05 S20 SING N N 22 5HB N05 C04 SING N N 23 5HB N05 C06 SING N N 24 5HB C07 C06 SING N N 25 5HB C07 C19 SING N N 26 5HB S20 O22 DOUB N N 27 5HB S20 O21 DOUB N N 28 5HB C13 C18 SING Y N 29 5HB C13 C12 SING N N 30 5HB N11 C12 SING N N 31 5HB N11 C19 SING N N 32 5HB C10 H1 SING N N 33 5HB C10 H2 SING N N 34 5HB C15 H3 SING N N 35 5HB C17 H4 SING N N 36 5HB C24 H5 SING N N 37 5HB C28 H6 SING N N 38 5HB C04 H7 SING N N 39 5HB C04 H8 SING N N 40 5HB C04 H9 SING N N 41 5HB C06 H10 SING N N 42 5HB C06 H11 SING N N 43 5HB C07 H12 SING N N 44 5HB C08 H13 SING N N 45 5HB C08 H14 SING N N 46 5HB C09 H15 SING N N 47 5HB C09 H16 SING N N 48 5HB C12 H18 SING N N 49 5HB C12 H19 SING N N 50 5HB C14 H20 SING N N 51 5HB C16 H21 SING N N 52 5HB C18 H22 SING N N 53 5HB C19 H23 SING N N 54 5HB C19 H24 SING N N 55 5HB C25 H25 SING N N 56 5HB C27 H26 SING N N 57 5HB C29 H27 SING N N 58 5HB C30 H28 SING N N 59 5HB C32 H29 SING N N 60 # 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 5HB SMILES ACDLabs 12.01 "C4N(Cc1ccccc1)CC(CN(C)S(=O)(=O)c3ccc2c(cccc2)c3)CC4" 5HB InChI InChI 1.03 "InChI=1S/C24H28N2O2S/c1-25(29(27,28)24-14-13-22-11-5-6-12-23(22)16-24)17-21-10-7-15-26(19-21)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,21H,7,10,15,17-19H2,1H3/t21-/m0/s1" 5HB InChIKey InChI 1.03 BZENTEFFWGJVPW-NRFANRHFSA-N 5HB SMILES_CANONICAL CACTVS 3.385 "CN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3" 5HB SMILES CACTVS 3.385 "CN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3" 5HB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C[C@@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3" 5HB SMILES "OpenEye OEToolkits" 1.9.2 "CN(CC1CCCN(C1)Cc2ccccc2)S(=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 5HB "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide" 5HB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-methyl-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 5HB "Create component" 2015-09-25 EBI 5HB "Initial release" 2016-10-05 RCSB #