data_NBH # _chem_comp.id NBH _chem_comp.name "N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 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 2013-11-18 _chem_comp.pdbx_modified_date 2013-12-06 _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 464.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NBH _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 4NIE _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 NBH C01 C01 C 0 1 N N N 16.001 14.749 -20.824 8.362 -2.802 -1.457 C01 NBH 1 NBH C02 C02 C 0 1 N N N 15.563 14.517 -22.248 7.030 -2.390 -0.827 C02 NBH 2 NBH C03 C03 C 0 1 N N N 16.301 13.329 -23.036 6.555 -1.076 -1.451 C03 NBH 3 NBH N04 N04 N 0 1 N N N 15.874 11.977 -22.754 5.283 -0.674 -0.836 N04 NBH 4 NBH C05 C05 C 0 1 N N N 14.656 11.611 -23.503 4.988 0.738 -1.113 C05 NBH 5 NBH C06 C06 C 0 1 Y N N 13.771 10.591 -22.890 6.010 1.609 -0.427 C06 NBH 6 NBH C07 C07 C 0 1 Y N N 13.605 10.577 -21.477 7.172 1.962 -1.087 C07 NBH 7 NBH C08 C08 C 0 1 Y N N 12.763 9.607 -20.868 8.109 2.760 -0.458 C08 NBH 8 NBH C09 C09 C 0 1 Y N N 12.107 8.680 -21.643 7.884 3.205 0.831 C09 NBH 9 NBH C10 C10 C 0 1 Y N N 12.277 8.694 -23.056 6.721 2.853 1.491 C10 NBH 10 NBH C11 C11 C 0 1 Y N N 13.117 9.660 -23.664 5.782 2.059 0.860 C11 NBH 11 NBH C12 C12 C 0 1 N N N 16.975 10.983 -22.890 4.184 -1.539 -1.285 C12 NBH 12 NBH C13 C13 C 0 1 Y N N 18.135 11.115 -21.897 3.000 -1.363 -0.369 C13 NBH 13 NBH C14 C14 C 0 1 Y N N 17.960 10.790 -20.563 1.986 -0.488 -0.712 C14 NBH 14 NBH C15 C15 C 0 1 Y N N 19.019 10.920 -19.660 0.900 -0.325 0.124 C15 NBH 15 NBH C16 C16 C 0 1 Y N N 20.268 11.390 -20.096 0.827 -1.041 1.312 C16 NBH 16 NBH N17 N17 N 0 1 N N N 21.403 11.546 -19.258 -0.273 -0.879 2.162 N17 NBH 17 NBH C18 C18 C 0 1 N N N 21.395 11.573 -17.823 -1.496 -0.649 1.645 C18 NBH 18 NBH O19 O19 O 0 1 N N N 20.402 11.500 -17.164 -1.661 -0.673 0.444 O19 NBH 19 NBH C20 C20 C 0 1 N N N 22.700 11.767 -17.104 -2.660 -0.364 2.560 C20 NBH 20 NBH C21 C21 C 0 1 Y N N 22.796 13.193 -16.586 -3.903 -0.146 1.737 C21 NBH 21 NBH C22 C22 C 0 1 Y N N 22.831 14.251 -17.523 -4.228 1.125 1.299 C22 NBH 22 NBH C23 C23 C 0 1 Y N N 22.896 15.596 -17.069 -5.369 1.326 0.545 C23 NBH 23 NBH C24 C24 C 0 1 Y N N 22.919 15.860 -15.672 -6.185 0.256 0.228 C24 NBH 24 NBH C25 C25 C 0 1 Y N N 22.862 14.795 -14.733 -5.860 -1.015 0.666 C25 NBH 25 NBH C26 C26 C 0 1 Y N N 22.795 13.455 -15.181 -4.717 -1.216 1.416 C26 NBH 26 NBH S27 S27 S 0 1 N N N 22.983 17.507 -15.071 -7.639 0.512 -0.733 S27 NBH 27 NBH O28 O28 O 0 1 N N N 23.569 18.432 -16.004 -8.501 -0.554 -0.355 O28 NBH 28 NBH O29 O29 O 0 1 N N N 23.864 17.566 -13.921 -7.993 1.864 -0.480 O29 NBH 29 NBH C30 C30 C 0 1 N N N 21.269 18.006 -14.653 -7.089 0.308 -2.449 C30 NBH 30 NBH C31 C31 C 0 1 N N N 20.114 17.602 -15.626 -8.277 0.508 -3.393 C31 NBH 31 NBH C32 C32 C 0 1 Y N N 20.431 11.725 -21.457 1.847 -1.919 1.655 C32 NBH 32 NBH C33 C33 C 0 1 Y N N 19.385 11.599 -22.345 2.928 -2.081 0.811 C33 NBH 33 NBH H1 H1 H 0 1 N N N 15.426 15.583 -20.394 8.231 -2.936 -2.530 H1 NBH 34 NBH H2 H2 H 0 1 N N N 15.823 13.838 -20.233 9.105 -2.024 -1.276 H2 NBH 35 NBH H3 H3 H 0 1 N N N 17.073 14.995 -20.806 8.701 -3.738 -1.012 H3 NBH 36 NBH H4 H4 H 0 1 N N N 15.736 15.448 -22.808 6.287 -3.168 -1.008 H4 NBH 37 NBH H5 H5 H 0 1 N N N 14.486 14.292 -22.235 7.161 -2.256 0.247 H5 NBH 38 NBH H6 H6 H 0 1 N N N 17.373 13.392 -22.799 7.303 -0.302 -1.280 H6 NBH 39 NBH H7 H7 H 0 1 N N N 16.152 13.504 -24.112 6.413 -1.214 -2.523 H7 NBH 40 NBH H9 H9 H 0 1 N N N 14.972 11.229 -24.485 5.025 0.913 -2.188 H9 NBH 41 NBH H10 H10 H 0 1 N N N 14.062 12.527 -23.639 3.994 0.982 -0.739 H10 NBH 42 NBH H11 H11 H 0 1 N N N 14.119 11.304 -20.866 7.348 1.613 -2.094 H11 NBH 43 NBH H12 H12 H 0 1 N N N 12.638 9.598 -19.795 9.017 3.036 -0.973 H12 NBH 44 NBH H13 H13 H 0 1 N N N 11.465 7.944 -21.181 8.616 3.829 1.323 H13 NBH 45 NBH H14 H14 H 0 1 N N N 11.764 7.966 -23.667 6.545 3.200 2.498 H14 NBH 46 NBH H15 H15 H 0 1 N N N 13.244 9.665 -24.736 4.874 1.783 1.375 H15 NBH 47 NBH H16 H16 H 0 1 N N N 16.539 9.981 -22.765 3.900 -1.268 -2.302 H16 NBH 48 NBH H17 H17 H 0 1 N N N 17.390 11.079 -23.904 4.509 -2.579 -1.263 H17 NBH 49 NBH H18 H18 H 0 1 N N N 17.000 10.434 -20.218 2.044 0.068 -1.636 H18 NBH 50 NBH H19 H19 H 0 1 N N N 18.876 10.658 -18.622 0.108 0.358 -0.144 H19 NBH 51 NBH H20 H20 H 0 1 N N N 22.290 11.646 -19.709 -0.155 -0.931 3.124 H20 NBH 52 NBH H21 H21 H 0 1 N N N 22.758 11.067 -16.258 -2.811 -1.211 3.230 H21 NBH 53 NBH H22 H22 H 0 1 N N N 23.531 11.574 -17.798 -2.450 0.530 3.146 H22 NBH 54 NBH H23 H23 H 0 1 N N N 22.808 14.038 -18.581 -3.590 1.961 1.547 H23 NBH 55 NBH H24 H24 H 0 1 N N N 22.928 16.410 -17.778 -5.622 2.318 0.203 H24 NBH 56 NBH H25 H25 H 0 1 N N N 22.870 15.009 -13.674 -6.498 -1.850 0.419 H25 NBH 57 NBH H26 H26 H 0 1 N N N 22.744 12.642 -14.472 -4.461 -2.209 1.755 H26 NBH 58 NBH H27 H27 H 0 1 N N N 21.260 19.103 -14.577 -6.318 1.045 -2.674 H27 NBH 59 NBH H28 H28 H 0 1 N N N 21.034 17.569 -13.671 -6.683 -0.695 -2.584 H28 NBH 60 NBH H29 H29 H 0 1 N N N 19.156 17.974 -15.234 -7.946 0.386 -4.424 H29 NBH 61 NBH H30 H30 H 0 1 N N N 20.300 18.041 -16.617 -9.048 -0.229 -3.168 H30 NBH 62 NBH H31 H31 H 0 1 N N N 20.074 16.506 -15.712 -8.683 1.511 -3.258 H31 NBH 63 NBH H32 H32 H 0 1 N N N 21.387 12.085 -21.807 1.793 -2.477 2.578 H32 NBH 64 NBH H33 H33 H 0 1 N N N 19.520 11.870 -23.382 3.720 -2.767 1.074 H33 NBH 65 # 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 NBH C11 C10 DOUB Y N 1 NBH C11 C06 SING Y N 2 NBH C05 C06 SING N N 3 NBH C05 N04 SING N N 4 NBH C10 C09 SING Y N 5 NBH C03 N04 SING N N 6 NBH C03 C02 SING N N 7 NBH C06 C07 DOUB Y N 8 NBH C12 N04 SING N N 9 NBH C12 C13 SING N N 10 NBH C33 C13 DOUB Y N 11 NBH C33 C32 SING Y N 12 NBH C02 C01 SING N N 13 NBH C13 C14 SING Y N 14 NBH C09 C08 DOUB Y N 15 NBH C07 C08 SING Y N 16 NBH C32 C16 DOUB Y N 17 NBH C14 C15 DOUB Y N 18 NBH C16 C15 SING Y N 19 NBH C16 N17 SING N N 20 NBH N17 C18 SING N N 21 NBH C18 O19 DOUB N N 22 NBH C18 C20 SING N N 23 NBH C22 C23 DOUB Y N 24 NBH C22 C21 SING Y N 25 NBH C20 C21 SING N N 26 NBH C23 C24 SING Y N 27 NBH C21 C26 DOUB Y N 28 NBH O28 S27 DOUB N N 29 NBH C24 S27 SING N N 30 NBH C24 C25 DOUB Y N 31 NBH C31 C30 SING N N 32 NBH C26 C25 SING Y N 33 NBH S27 C30 SING N N 34 NBH S27 O29 DOUB N N 35 NBH C01 H1 SING N N 36 NBH C01 H2 SING N N 37 NBH C01 H3 SING N N 38 NBH C02 H4 SING N N 39 NBH C02 H5 SING N N 40 NBH C03 H6 SING N N 41 NBH C03 H7 SING N N 42 NBH C05 H9 SING N N 43 NBH C05 H10 SING N N 44 NBH C07 H11 SING N N 45 NBH C08 H12 SING N N 46 NBH C09 H13 SING N N 47 NBH C10 H14 SING N N 48 NBH C11 H15 SING N N 49 NBH C12 H16 SING N N 50 NBH C12 H17 SING N N 51 NBH C14 H18 SING N N 52 NBH C15 H19 SING N N 53 NBH N17 H20 SING N N 54 NBH C20 H21 SING N N 55 NBH C20 H22 SING N N 56 NBH C22 H23 SING N N 57 NBH C23 H24 SING N N 58 NBH C25 H25 SING N N 59 NBH C26 H26 SING N N 60 NBH C30 H27 SING N N 61 NBH C30 H28 SING N N 62 NBH C31 H29 SING N N 63 NBH C31 H30 SING N N 64 NBH C31 H31 SING N N 65 NBH C32 H32 SING N N 66 NBH C33 H33 SING N N 67 # 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 NBH SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)CC(=O)Nc2ccc(cc2)CN(Cc3ccccc3)CCC)CC" NBH InChI InChI 1.03 "InChI=1S/C27H32N2O3S/c1-3-18-29(20-23-8-6-5-7-9-23)21-24-10-14-25(15-11-24)28-27(30)19-22-12-16-26(17-13-22)33(31,32)4-2/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)" NBH InChIKey InChI 1.03 PWRYHBNVYOIZJC-UHFFFAOYSA-N NBH SMILES_CANONICAL CACTVS 3.385 "CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2" NBH SMILES CACTVS 3.385 "CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2" NBH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC" NBH SMILES "OpenEye OEToolkits" 1.7.6 "CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC" # 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 NBH "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide" NBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-ethylsulfonylphenyl)-N-[4-[[(phenylmethyl)-propyl-amino]methyl]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NBH "Create component" 2013-11-18 PDBJ NBH "Initial release" 2013-12-11 RCSB #