data_K1T # _chem_comp.id K1T _chem_comp.name "5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-24 _chem_comp.pdbx_modified_date 2014-01-17 _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 364.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1T _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 4CK3 _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 K1T C1 C1 C 0 1 N N N 68.898 48.502 -0.016 0.369 -3.759 1.336 C1 K1T 1 K1T C2 C2 C 0 1 N N N 69.361 49.216 1.234 0.295 -3.908 -0.185 C2 K1T 2 K1T C3 C3 C 0 1 N N N 69.832 48.198 2.257 -0.220 -5.305 -0.536 C3 K1T 3 K1T C4 C4 C 0 1 N N N 70.514 50.165 0.941 -0.657 -2.855 -0.755 C4 K1T 4 K1T C5 C5 C 0 1 N N S 70.258 51.182 -0.162 -0.068 -1.461 -0.532 C5 K1T 5 K1T C7 C7 C 0 1 N N N 69.069 52.045 0.197 1.207 -1.307 -1.364 C7 K1T 6 K1T C8 C8 C 0 1 Y N N 68.620 53.010 -0.864 1.821 0.044 -1.098 C8 K1T 7 K1T C9 C9 C 0 1 Y N N 68.390 54.362 -0.618 2.654 0.228 0.009 C9 K1T 8 K1T C10 C10 C 0 1 Y N N 67.952 55.124 -1.677 3.220 1.485 0.250 C10 K1T 9 K1T C11 C11 C 0 1 Y N N 67.735 54.601 -2.914 2.947 2.541 -0.617 C11 K1T 10 K1T C12 C12 C 0 1 Y N N 67.950 53.273 -3.173 2.119 2.343 -1.708 C12 K1T 11 K1T C13 C13 C 0 1 Y N N 68.389 52.489 -2.129 1.565 1.096 -1.949 C13 K1T 12 K1T O14 O14 O 0 1 N N N 67.285 55.527 -3.810 3.609 3.650 -0.173 O14 K1T 13 K1T C15 C15 C 0 1 N N N 66.996 56.594 -2.905 3.958 3.367 1.195 C15 K1T 14 K1T O16 O16 O 0 1 N N N 67.662 56.465 -1.641 4.050 1.930 1.233 O16 K1T 15 K1T C17 C17 C 0 1 N N N 68.590 55.049 0.688 2.935 -0.897 0.920 C17 K1T 16 K1T O18 O18 O 0 1 N N N 69.698 54.877 1.271 2.216 -1.046 2.049 O18 K1T 17 K1T O19 O19 O 0 1 N N N 67.655 55.789 1.111 3.816 -1.690 0.652 O19 K1T 18 K1T C20 C20 C 0 1 N N N 71.485 52.057 -0.306 -1.086 -0.402 -0.960 C20 K1T 19 K1T N21 N21 N 0 1 N N N 71.713 52.856 0.875 -2.259 -0.472 -0.085 N21 K1T 20 K1T C22 C22 C 0 1 N N N 72.866 52.676 1.606 -3.293 0.372 -0.275 C22 K1T 21 K1T O23 O23 O 0 1 N N N 73.626 51.726 1.493 -3.252 1.189 -1.170 O23 K1T 22 K1T C24 C24 C 0 1 N N N 73.128 53.784 2.580 -4.499 0.301 0.626 C24 K1T 23 K1T C25 C25 C 0 1 N N N 72.758 53.328 3.968 -5.518 1.359 0.198 C25 K1T 24 K1T C26 C26 C 0 1 N N N 73.180 54.403 4.942 -6.743 1.286 1.112 C26 K1T 25 K1T N27 N27 N 0 1 N N N 72.730 54.036 6.304 -7.721 2.303 0.701 N27 K1T 26 K1T H1 H1 H 0 1 N N N 68.066 47.827 0.234 0.736 -2.763 1.587 H1 K1T 27 K1T H1A H1A H 0 1 N N N 68.560 49.242 -0.757 -0.625 -3.898 1.763 H1A K1T 28 K1T H1B H1B H 0 1 N N N 69.731 47.918 -0.435 1.047 -4.509 1.743 H1B K1T 29 K1T H2 H2 H 0 1 N N N 68.522 49.789 1.655 1.289 -3.769 -0.612 H2 K1T 30 K1T H3 H3 H 0 1 N N N 70.168 48.719 3.166 -1.176 -5.475 -0.041 H3 K1T 31 K1T H3A H3A H 0 1 N N N 69.003 47.521 2.509 -0.351 -5.384 -1.615 H3A K1T 32 K1T H3B H3B H 0 1 N N N 70.666 47.616 1.838 0.500 -6.053 -0.202 H3B K1T 33 K1T H4 H4 H 0 1 N N N 70.743 50.717 1.865 -0.790 -3.027 -1.823 H4 K1T 34 K1T H4A H4A H 0 1 N N N 71.386 49.560 0.650 -1.621 -2.927 -0.252 H4A K1T 35 K1T H5 H5 H 0 1 N N N 70.063 50.658 -1.109 0.170 -1.331 0.524 H5 K1T 36 K1T H7 H7 H 0 1 N N N 68.225 51.378 0.427 1.916 -2.088 -1.090 H7 K1T 37 K1T H7A H7A H 0 1 N N N 69.332 52.626 1.093 0.963 -1.393 -2.423 H7A K1T 38 K1T H12 H12 H 0 1 N N N 67.782 52.858 -4.156 1.909 3.163 -2.379 H12 K1T 39 K1T H13 H13 H 0 1 N N N 68.559 51.436 -2.300 0.920 0.951 -2.804 H13 K1T 40 K1T H15 H15 H 0 1 N N N 67.310 57.540 -3.370 4.918 3.819 1.447 H15 K1T 41 K1T H15A H15A H 0 0 N N N 65.911 56.616 -2.727 3.178 3.719 1.870 H15A K1T 42 K1T HO18 HO18 H 0 0 N N N 69.718 55.388 2.072 2.485 -1.753 2.651 HO18 K1T 43 K1T H20 H20 H 0 1 N N N 72.362 51.416 -0.477 -0.635 0.587 -0.885 H20 K1T 44 K1T H20A H20A H 0 0 N N N 71.346 52.726 -1.168 -1.390 -0.586 -1.990 H20A K1T 45 K1T HN21 HN21 H 0 0 N N N 71.038 53.536 1.160 -2.292 -1.125 0.631 HN21 K1T 46 K1T H24 H24 H 0 1 N N N 74.195 54.051 2.554 -4.950 -0.689 0.551 H24 K1T 47 K1T H24A H24A H 0 0 N N N 72.523 54.662 2.309 -4.195 0.484 1.656 H24A K1T 48 K1T H25 H25 H 0 1 N N N 71.671 53.172 4.032 -5.067 2.349 0.273 H25 K1T 49 K1T H25A H25A H 0 0 N N N 73.278 52.387 4.203 -5.822 1.175 -0.832 H25A K1T 50 K1T H26 H26 H 0 1 N N N 74.276 54.499 4.931 -7.194 0.297 1.037 H26 K1T 51 K1T H26A H26A H 0 0 N N N 72.725 55.361 4.651 -6.439 1.470 2.142 H26A K1T 52 K1T HN27 HN27 H 0 0 N N N 73.008 54.746 6.950 -7.970 2.193 -0.270 HN27 K1T 53 K1T HN2A HN2A H 0 0 N N N 71.734 53.949 6.314 -8.540 2.275 1.290 HN2A K1T 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 K1T C1 C2 SING N N 1 K1T C1 H1 SING N N 2 K1T C1 H1A SING N N 3 K1T C1 H1B SING N N 4 K1T C4 C2 SING N N 5 K1T C2 C3 SING N N 6 K1T C2 H2 SING N N 7 K1T C3 H3 SING N N 8 K1T C3 H3A SING N N 9 K1T C3 H3B SING N N 10 K1T C5 C4 SING N N 11 K1T C4 H4 SING N N 12 K1T C4 H4A SING N N 13 K1T C20 C5 SING N N 14 K1T C5 C7 SING N N 15 K1T C5 H5 SING N N 16 K1T C8 C7 SING N N 17 K1T C7 H7 SING N N 18 K1T C7 H7A SING N N 19 K1T C13 C8 DOUB Y N 20 K1T C8 C9 SING Y N 21 K1T C10 C9 DOUB Y N 22 K1T C9 C17 SING N N 23 K1T C11 C10 SING Y N 24 K1T C10 O16 SING N N 25 K1T O14 C11 SING N N 26 K1T C12 C11 DOUB Y N 27 K1T C12 C13 SING Y N 28 K1T C12 H12 SING N N 29 K1T C13 H13 SING N N 30 K1T O14 C15 SING N N 31 K1T C15 O16 SING N N 32 K1T C15 H15 SING N N 33 K1T C15 H15A SING N N 34 K1T C17 O19 DOUB N N 35 K1T C17 O18 SING N N 36 K1T O18 HO18 SING N N 37 K1T C20 N21 SING N N 38 K1T C20 H20 SING N N 39 K1T C20 H20A SING N N 40 K1T N21 C22 SING N N 41 K1T N21 HN21 SING N N 42 K1T O23 C22 DOUB N N 43 K1T C22 C24 SING N N 44 K1T C24 C25 SING N N 45 K1T C24 H24 SING N N 46 K1T C24 H24A SING N N 47 K1T C25 C26 SING N N 48 K1T C25 H25 SING N N 49 K1T C25 H25A SING N N 50 K1T C26 N27 SING N N 51 K1T C26 H26 SING N N 52 K1T C26 H26A SING N N 53 K1T N27 HN27 SING N N 54 K1T N27 HN2A SING N N 55 # 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 K1T SMILES ACDLabs 12.01 "O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN" K1T InChI InChI 1.03 "InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1" K1T InChIKey InChI 1.03 RVKWMXPCIVFAJW-ZDUSSCGKSA-N K1T SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O" K1T SMILES CACTVS 3.385 "CC(C)C[CH](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O" K1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN" K1T SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN" # 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 K1T "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid" K1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(2S)-2-[(4-azanylbutanoylamino)methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K1T "Create component" 2013-12-24 EBI K1T "Initial release" 2014-01-22 RCSB #