data_1VS # _chem_comp.id 1VS _chem_comp.name "N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-06-13 _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 446.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VS _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 4L6B _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 1VS C01 C01 C 0 1 Y N N -0.865 11.507 8.706 5.911 -0.716 -0.293 C01 1VS 1 1VS C02 C02 C 0 1 Y N N -0.901 12.675 9.476 6.876 -1.135 0.622 C02 1VS 2 1VS C03 C03 C 0 1 Y N N -2.022 13.513 9.406 8.200 -0.797 0.427 C03 1VS 3 1VS C04 C04 C 0 1 Y N N -3.092 13.197 8.569 8.569 -0.043 -0.673 C04 1VS 4 1VS C05 C05 C 0 1 Y N N -3.071 12.046 7.790 7.615 0.375 -1.583 C05 1VS 5 1VS C06 C06 C 0 1 Y N N -1.950 11.214 7.863 6.290 0.038 -1.402 C06 1VS 6 1VS S S S 0 1 Y N N 2.769 9.853 8.768 2.323 -2.365 0.344 S 1VS 7 1VS C07 C07 C 0 1 Y N N 1.582 11.090 8.740 4.067 -2.323 0.162 C07 1VS 8 1VS C08 C08 C 0 1 Y N N 0.283 10.604 8.741 4.487 -1.077 -0.090 C08 1VS 9 1VS C09 C09 C 0 1 Y N N 0.259 9.161 8.744 3.398 -0.116 -0.142 C09 1VS 10 1VS C10 C10 C 0 1 N N N -0.962 8.355 8.749 3.590 1.312 -0.401 C10 1VS 11 1VS N01 N01 N 0 1 N N N -1.037 7.395 7.762 3.793 2.162 0.625 N01 1VS 12 1VS C12 C12 C 0 1 N N N -2.212 6.559 7.667 3.985 3.591 0.366 C12 1VS 13 1VS C11 C11 C 0 1 N N N -3.347 7.282 6.963 4.194 4.327 1.691 C11 1VS 14 1VS O3 O3 O 0 1 N N N -1.834 8.532 9.602 3.566 1.732 -1.543 O3 1VS 15 1VS C15 C15 C 0 1 Y N N 1.538 8.652 8.746 2.175 -0.688 0.077 C15 1VS 16 1VS N02 N02 N 0 1 N N N 1.906 7.324 8.747 0.974 0.004 0.080 N02 1VS 17 1VS C13 C13 C 0 1 N N N 1.503 6.478 9.745 -0.182 -0.652 0.306 C13 1VS 18 1VS C1 C1 C 0 1 N N N 1.912 5.029 9.581 -1.487 0.101 0.310 C1 1VS 19 1VS N12 N12 N 0 1 N N N 1.150 4.208 10.534 -2.590 -0.833 0.577 N12 1VS 20 1VS C14 C14 C 0 1 N N N -0.214 3.887 10.105 -3.881 -0.133 0.588 C14 1VS 21 1VS C23 C23 C 0 1 N N N -0.906 3.099 11.224 -5.003 -1.135 0.869 C23 1VS 22 1VS O11 O11 O 0 1 N N N 0.895 6.816 10.750 -0.171 -1.848 0.507 O11 1VS 23 1VS C16 C16 C 0 1 Y N N -4.369 1.863 10.460 -8.292 0.564 0.215 C16 1VS 24 1VS C17 C17 C 0 1 Y N N -2.992 1.636 10.535 -7.160 -0.107 -0.284 C17 1VS 25 1VS C18 C18 C 0 1 Y N N -2.378 2.859 10.993 -6.327 -0.417 0.881 C18 1VS 26 1VS C19 C19 C 0 1 Y N N -3.412 3.773 11.183 -6.968 0.060 1.960 C19 1VS 27 1VS N N N 0 1 Y N N -4.596 3.161 10.850 -8.144 0.649 1.582 N 1VS 28 1VS C20 C20 C 0 1 Y N N -2.498 0.358 10.179 -7.037 -0.339 -1.655 C20 1VS 29 1VS C21 C21 C 0 1 Y N N -3.387 -0.634 9.758 -8.017 0.088 -2.506 C21 1VS 30 1VS C22 C22 C 0 1 Y N N -4.747 -0.353 9.714 -9.135 0.751 -2.019 C22 1VS 31 1VS C C C 0 1 Y N N -5.274 0.884 10.059 -9.279 0.986 -0.669 C 1VS 32 1VS H1 H1 H 0 1 N N N -0.071 12.929 10.119 6.589 -1.723 1.481 H1 1VS 33 1VS H2 H2 H 0 1 N N N -2.058 14.411 10.005 8.948 -1.120 1.135 H2 1VS 34 1VS H3 H3 H 0 1 N N N -3.947 13.855 8.526 9.606 0.220 -0.821 H3 1VS 35 1VS H4 H4 H 0 1 N N N -3.901 11.800 7.144 7.911 0.960 -2.442 H4 1VS 36 1VS H5 H5 H 0 1 N N N -1.917 10.322 7.255 5.546 0.365 -2.114 H5 1VS 37 1VS H6 H6 H 0 1 N N N 1.822 12.143 8.723 4.714 -3.184 0.242 H6 1VS 38 1VS H7 H7 H 0 1 N N N -0.283 7.278 7.116 3.812 1.828 1.535 H7 1VS 39 1VS H8 H8 H 0 1 N N N -2.538 6.282 8.680 4.860 3.731 -0.269 H8 1VS 40 1VS H9 H9 H 0 1 N N N -1.960 5.650 7.101 3.104 3.991 -0.137 H9 1VS 41 1VS H10 H10 H 0 1 N N N -4.224 6.621 6.907 5.075 3.927 2.194 H10 1VS 42 1VS H11 H11 H 0 1 N N N -3.608 8.190 7.526 4.337 5.390 1.498 H11 1VS 43 1VS H12 H12 H 0 1 N N N -3.031 7.559 5.946 3.319 4.187 2.326 H12 1VS 44 1VS H13 H13 H 0 1 N N N 2.477 6.972 8.006 0.965 0.961 -0.080 H13 1VS 45 1VS H14 H14 H 0 1 N N N 1.697 4.698 8.554 -1.463 0.866 1.085 H14 1VS 46 1VS H15 H15 H 0 1 N N N 2.988 4.924 9.782 -1.638 0.572 -0.662 H15 1VS 47 1VS H16 H16 H 0 1 N N N 1.644 3.350 10.672 -2.594 -1.589 -0.091 H16 1VS 48 1VS H18 H18 H 0 1 N N N -0.769 4.816 9.908 -3.874 0.631 1.366 H18 1VS 49 1VS H19 H19 H 0 1 N N N -0.181 3.279 9.189 -4.048 0.337 -0.381 H19 1VS 50 1VS H20 H20 H 0 1 N N N -0.408 2.123 11.317 -5.010 -1.899 0.092 H20 1VS 51 1VS H21 H21 H 0 1 N N N -0.791 3.660 12.163 -4.835 -1.605 1.839 H21 1VS 52 1VS H22 H22 H 0 1 N N N -3.302 4.789 11.532 -6.609 -0.012 2.976 H22 1VS 53 1VS H23 H23 H 0 1 N N N -5.495 3.598 10.886 -8.778 1.065 2.186 H23 1VS 54 1VS H24 H24 H 0 1 N N N -1.439 0.151 10.233 -6.170 -0.854 -2.041 H24 1VS 55 1VS H25 H25 H 0 1 N N N -3.021 -1.608 9.470 -7.921 -0.092 -3.567 H25 1VS 56 1VS H26 H26 H 0 1 N N N -5.425 -1.132 9.397 -9.901 1.083 -2.704 H26 1VS 57 1VS H27 H27 H 0 1 N N N -6.336 1.078 10.018 -10.153 1.502 -0.299 H27 1VS 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 1VS C11 C12 SING N N 1 1VS C12 N01 SING N N 2 1VS N01 C10 SING N N 3 1VS C05 C06 DOUB Y N 4 1VS C05 C04 SING Y N 5 1VS C06 C01 SING Y N 6 1VS C04 C03 DOUB Y N 7 1VS C01 C08 SING N N 8 1VS C01 C02 DOUB Y N 9 1VS C07 C08 DOUB Y N 10 1VS C07 S SING Y N 11 1VS C08 C09 SING Y N 12 1VS C09 C15 DOUB Y N 13 1VS C09 C10 SING N N 14 1VS C15 N02 SING N N 15 1VS C15 S SING Y N 16 1VS N02 C13 SING N N 17 1VS C10 O3 DOUB N N 18 1VS C03 C02 SING Y N 19 1VS C1 C13 SING N N 20 1VS C1 N12 SING N N 21 1VS C22 C21 DOUB Y N 22 1VS C22 C SING Y N 23 1VS C13 O11 DOUB N N 24 1VS C21 C20 SING Y N 25 1VS C C16 DOUB Y N 26 1VS C14 N12 SING N N 27 1VS C14 C23 SING N N 28 1VS C20 C17 DOUB Y N 29 1VS C16 C17 SING Y N 30 1VS C16 N SING Y N 31 1VS C17 C18 SING Y N 32 1VS N C19 SING Y N 33 1VS C18 C19 DOUB Y N 34 1VS C18 C23 SING N N 35 1VS C02 H1 SING N N 36 1VS C03 H2 SING N N 37 1VS C04 H3 SING N N 38 1VS C05 H4 SING N N 39 1VS C06 H5 SING N N 40 1VS C07 H6 SING N N 41 1VS N01 H7 SING N N 42 1VS C12 H8 SING N N 43 1VS C12 H9 SING N N 44 1VS C11 H10 SING N N 45 1VS C11 H11 SING N N 46 1VS C11 H12 SING N N 47 1VS N02 H13 SING N N 48 1VS C1 H14 SING N N 49 1VS C1 H15 SING N N 50 1VS N12 H16 SING N N 51 1VS C14 H18 SING N N 52 1VS C14 H19 SING N N 53 1VS C23 H20 SING N N 54 1VS C23 H21 SING N N 55 1VS C19 H22 SING N N 56 1VS N H23 SING N N 57 1VS C20 H24 SING N N 58 1VS C21 H25 SING N N 59 1VS C22 H26 SING N N 60 1VS C H27 SING N N 61 # 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 1VS SMILES ACDLabs 12.01 "O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4" 1VS InChI InChI 1.03 "InChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30)" 1VS InChIKey InChI 1.03 HRASOFWPPHBISO-UHFFFAOYSA-N 1VS SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4" 1VS SMILES CACTVS 3.385 "CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4" 1VS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4" 1VS SMILES "OpenEye OEToolkits" 1.7.6 "CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4" # 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 1VS "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide" 1VS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-ethyl-2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-thiophene-3-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 1VS "Create component" 2013-06-24 RCSB 1VS "Initial release" 2014-06-18 RCSB #