data_3E7 # _chem_comp.id 3E7 _chem_comp.name "1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H24 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 2014-08-08 _chem_comp.pdbx_modified_date 2016-01-22 _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 468.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3E7 _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 4R06 _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 3E7 C01 C01 C 0 1 Y N N 21.141 32.080 20.470 5.879 2.804 -1.241 C01 3E7 1 3E7 C02 C02 C 0 1 Y N N 21.423 32.819 19.325 6.788 3.367 -0.365 C02 3E7 2 3E7 C03 C03 C 0 1 Y N N 20.787 32.537 18.128 7.175 2.676 0.768 C03 3E7 3 3E7 C04 C04 C 0 1 Y N N 19.869 31.512 18.085 6.652 1.423 1.025 C04 3E7 4 3E7 C05 C05 C 0 1 Y N N 19.592 30.770 19.217 5.743 0.860 0.149 C05 3E7 5 3E7 C06 C06 C 0 1 Y N N 20.223 31.063 20.424 5.352 1.553 -0.981 C06 3E7 6 3E7 C07 C07 C 0 1 N N S 18.549 29.675 19.120 5.173 -0.507 0.429 C07 3E7 7 3E7 C08 C08 C 0 1 N N N 18.527 28.573 20.109 5.912 -1.549 -0.413 C08 3E7 8 3E7 C09 C09 C 0 1 N N N 17.193 28.275 20.603 5.420 -2.949 -0.038 C09 3E7 9 3E7 N10 N10 N 0 1 N N N 18.437 29.239 17.691 3.749 -0.522 0.087 N10 3E7 10 3E7 C11 C11 C 0 1 N N N 19.221 28.240 16.949 2.922 -1.403 0.684 C11 3E7 11 3E7 C12 C12 C 0 1 Y N N 18.727 28.161 15.509 1.486 -1.418 0.339 C12 3E7 12 3E7 O13 O13 O 0 1 N N N 20.170 27.608 17.437 3.358 -2.184 1.508 O13 3E7 13 3E7 C14 C14 C 0 1 Y N N 19.556 28.172 14.376 0.984 -0.517 -0.610 C14 3E7 14 3E7 C15 C15 C 0 1 Y N N 18.959 28.157 13.049 -0.339 -0.519 -0.939 C15 3E7 15 3E7 C16 C16 C 0 1 Y N N 17.579 28.145 12.899 -1.211 -1.420 -0.333 C16 3E7 16 3E7 C17 C17 C 0 1 Y N N 16.754 28.144 14.047 -0.719 -2.331 0.623 C17 3E7 17 3E7 C18 C18 C 0 1 Y N N 17.335 28.164 15.339 0.633 -2.331 0.953 C18 3E7 18 3E7 N19 N19 N 0 1 Y N N 16.758 28.108 11.775 -2.560 -1.654 -0.457 N19 3E7 19 3E7 C20 C20 C 0 1 Y N N 15.461 28.107 12.158 -2.937 -2.670 0.378 C20 3E7 20 3E7 C21 C21 C 0 1 Y N N 15.400 28.122 13.583 -1.873 -3.123 1.058 C21 3E7 21 3E7 S22 S22 S 0 1 N N N 17.238 28.130 10.195 -3.578 -0.826 -1.467 S22 3E7 22 3E7 O23 O23 O 0 1 N N N 16.041 27.922 9.413 -2.947 -0.800 -2.740 O23 3E7 23 3E7 O24 O24 O 0 1 N N N 18.276 27.118 9.881 -4.877 -1.362 -1.255 O24 3E7 24 3E7 C25 C25 C 0 1 Y N N 17.947 29.806 9.991 -3.630 0.842 -0.904 C25 3E7 25 3E7 C26 C26 C 0 1 Y N N 19.377 29.866 9.942 -3.142 1.844 -1.686 C26 3E7 26 3E7 C27 C27 C 0 1 Y N N 20.039 31.128 9.777 -3.174 3.169 -1.257 C27 3E7 27 3E7 C28 C28 C 0 1 Y N N 19.280 32.297 9.683 -3.694 3.501 -0.044 C28 3E7 28 3E7 C29 C29 C 0 1 Y N N 17.807 32.251 9.742 -4.208 2.494 0.791 C29 3E7 29 3E7 C30 C30 C 0 1 Y N N 17.151 31.023 9.895 -4.180 1.147 0.353 C30 3E7 30 3E7 C31 C31 C 0 1 Y N N 17.084 33.463 9.638 -4.754 2.798 2.050 C31 3E7 31 3E7 C32 C32 C 0 1 Y N N 15.722 33.456 9.690 -5.243 1.797 2.831 C32 3E7 32 3E7 C33 C33 C 0 1 Y N N 15.026 32.199 9.852 -5.210 0.471 2.402 C33 3E7 33 3E7 C34 C34 C 0 1 Y N N 15.715 31.033 9.951 -4.694 0.140 1.188 C34 3E7 34 3E7 H1 H1 H 0 1 N N N 21.646 32.308 21.397 5.577 3.344 -2.127 H1 3E7 35 3E7 H2 H2 H 0 1 N N N 22.145 33.621 19.371 7.196 4.346 -0.566 H2 3E7 36 3E7 H3 H3 H 0 1 N N N 21.008 33.113 17.241 7.885 3.116 1.452 H3 3E7 37 3E7 H4 H4 H 0 1 N N N 19.361 31.286 17.159 6.955 0.882 1.910 H4 3E7 38 3E7 H5 H5 H 0 1 N N N 19.992 30.495 21.313 4.641 1.114 -1.665 H5 3E7 39 3E7 H6 H6 H 0 1 N N N 17.604 30.207 19.302 5.295 -0.742 1.487 H6 3E7 40 3E7 H7 H7 H 0 1 N N N 18.934 27.668 19.634 5.717 -1.367 -1.470 H7 3E7 41 3E7 H8 H8 H 0 1 N N N 19.161 28.856 20.962 6.983 -1.477 -0.223 H8 3E7 42 3E7 H9 H9 H 0 1 N N N 17.246 27.451 21.330 4.350 -3.021 -0.228 H9 3E7 43 3E7 H10 H10 H 0 1 N N N 16.775 29.168 21.090 5.946 -3.691 -0.638 H10 3E7 44 3E7 H11 H11 H 0 1 N N N 16.548 27.980 19.762 5.615 -3.132 1.019 H11 3E7 45 3E7 H12 H12 H 0 1 N N N 17.722 29.696 17.162 3.401 0.101 -0.570 H12 3E7 46 3E7 H13 H13 H 0 1 N N N 20.630 28.191 14.489 1.653 0.186 -1.085 H13 3E7 47 3E7 H14 H14 H 0 1 N N N 19.594 28.155 12.175 -0.712 0.181 -1.673 H14 3E7 48 3E7 H15 H15 H 0 1 N N N 16.694 28.182 16.208 1.016 -3.027 1.685 H15 3E7 49 3E7 H16 H16 H 0 1 N N N 14.610 28.097 11.493 -3.943 -3.051 0.475 H16 3E7 50 3E7 H17 H17 H 0 1 N N N 14.508 28.118 14.192 -1.868 -3.920 1.788 H17 3E7 51 3E7 H18 H18 H 0 1 N N N 19.958 28.960 10.029 -2.723 1.608 -2.653 H18 3E7 52 3E7 H19 H19 H 0 1 N N N 21.117 31.174 9.726 -2.780 3.945 -1.897 H19 3E7 53 3E7 H20 H20 H 0 1 N N N 19.779 33.248 9.565 -3.710 4.532 0.277 H20 3E7 54 3E7 H21 H21 H 0 1 N N N 17.613 34.397 9.517 -4.786 3.821 2.395 H21 3E7 55 3E7 H22 H22 H 0 1 N N N 15.168 34.380 9.611 -5.662 2.033 3.798 H22 3E7 56 3E7 H23 H23 H 0 1 N N N 13.947 32.187 9.895 -5.604 -0.305 3.043 H23 3E7 57 3E7 H24 H24 H 0 1 N N N 15.178 30.104 10.073 -4.679 -0.891 0.867 H24 3E7 58 # 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 3E7 O23 S22 DOUB N N 1 3E7 C31 C32 DOUB Y N 2 3E7 C31 C29 SING Y N 3 3E7 C28 C29 DOUB Y N 4 3E7 C28 C27 SING Y N 5 3E7 C32 C33 SING Y N 6 3E7 C29 C30 SING Y N 7 3E7 C27 C26 DOUB Y N 8 3E7 C33 C34 DOUB Y N 9 3E7 O24 S22 DOUB N N 10 3E7 C30 C34 SING Y N 11 3E7 C30 C25 DOUB Y N 12 3E7 C26 C25 SING Y N 13 3E7 C25 S22 SING N N 14 3E7 S22 N19 SING N N 15 3E7 N19 C20 SING Y N 16 3E7 N19 C16 SING Y N 17 3E7 C20 C21 DOUB Y N 18 3E7 C16 C15 DOUB Y N 19 3E7 C16 C17 SING Y N 20 3E7 C15 C14 SING Y N 21 3E7 C21 C17 SING Y N 22 3E7 C17 C18 DOUB Y N 23 3E7 C14 C12 DOUB Y N 24 3E7 C18 C12 SING Y N 25 3E7 C12 C11 SING N N 26 3E7 C11 O13 DOUB N N 27 3E7 C11 N10 SING N N 28 3E7 N10 C07 SING N N 29 3E7 C04 C03 DOUB Y N 30 3E7 C04 C05 SING Y N 31 3E7 C03 C02 SING Y N 32 3E7 C07 C05 SING N N 33 3E7 C07 C08 SING N N 34 3E7 C05 C06 DOUB Y N 35 3E7 C02 C01 DOUB Y N 36 3E7 C08 C09 SING N N 37 3E7 C06 C01 SING Y N 38 3E7 C01 H1 SING N N 39 3E7 C02 H2 SING N N 40 3E7 C03 H3 SING N N 41 3E7 C04 H4 SING N N 42 3E7 C06 H5 SING N N 43 3E7 C07 H6 SING N N 44 3E7 C08 H7 SING N N 45 3E7 C08 H8 SING N N 46 3E7 C09 H9 SING N N 47 3E7 C09 H10 SING N N 48 3E7 C09 H11 SING N N 49 3E7 N10 H12 SING N N 50 3E7 C14 H13 SING N N 51 3E7 C15 H14 SING N N 52 3E7 C18 H15 SING N N 53 3E7 C20 H16 SING N N 54 3E7 C21 H17 SING N N 55 3E7 C26 H18 SING N N 56 3E7 C27 H19 SING N N 57 3E7 C28 H20 SING N N 58 3E7 C31 H21 SING N N 59 3E7 C32 H22 SING N N 60 3E7 C33 H23 SING N N 61 3E7 C34 H24 SING N N 62 # 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 3E7 SMILES ACDLabs 12.01 "O=S(=O)(c2c1ccccc1ccc2)n4c3ccc(cc3cc4)C(=O)NC(c5ccccc5)CC" 3E7 InChI InChI 1.03 "InChI=1S/C28H24N2O3S/c1-2-25(21-10-4-3-5-11-21)29-28(31)23-15-16-26-22(19-23)17-18-30(26)34(32,33)27-14-8-12-20-9-6-7-13-24(20)27/h3-19,25H,2H2,1H3,(H,29,31)/t25-/m0/s1" 3E7 InChIKey InChI 1.03 SEVOIRSEDVSYGP-VWLOTQADSA-N 3E7 SMILES_CANONICAL CACTVS 3.385 "CC[C@H](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)c3cccc4ccccc34)c5ccccc5" 3E7 SMILES CACTVS 3.385 "CC[CH](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)c3cccc4ccccc34)c5ccccc5" 3E7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cccc5c4cccc5" 3E7 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(c1ccccc1)NC(=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cccc5c4cccc5" # 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 3E7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide" 3E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-naphthalen-1-ylsulfonyl-N-[(1S)-1-phenylpropyl]indole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3E7 "Create component" 2014-08-08 RCSB 3E7 "Initial release" 2016-01-27 RCSB #