data_K4G # _chem_comp.id K4G _chem_comp.name "3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-29 _chem_comp.pdbx_modified_date 2019-01-11 _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 325.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4G _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 6MVM _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 K4G C10 C1 C 0 1 N N N 2.701 9.956 62.521 -0.812 0.252 -0.067 C10 K4G 1 K4G C15 C2 C 0 1 N N N 2.097 5.124 63.704 4.102 0.432 -0.175 C15 K4G 2 K4G C20 C3 C 0 1 N N N -0.714 1.531 62.085 8.863 0.053 -0.059 C20 K4G 3 K4G C22 C4 C 0 1 N N N 0.660 3.178 61.280 6.902 -1.049 0.368 C22 K4G 4 K4G C01 C5 C 0 1 N N N 1.547 12.076 69.852 -12.076 -0.256 0.113 C01 K4G 5 K4G C02 C6 C 0 1 N N N 2.577 12.228 68.763 -10.742 -0.830 -0.368 C02 K4G 6 K4G C03 C7 C 0 1 N N N 2.251 13.352 67.781 -9.594 0.015 0.188 C03 K4G 7 K4G C04 C8 C 0 1 N N N 3.526 13.896 67.125 -8.260 -0.559 -0.293 C04 K4G 8 K4G C05 C9 C 0 1 N N N 4.118 12.936 66.098 -7.111 0.285 0.263 C05 K4G 9 K4G C06 C10 C 0 1 N N N 3.999 13.434 64.650 -5.777 -0.289 -0.218 C06 K4G 10 K4G C07 C11 C 0 1 N N N 2.559 13.514 64.163 -4.628 0.555 0.338 C07 K4G 11 K4G C08 C12 C 0 1 N N N 2.136 12.327 63.236 -3.294 -0.019 -0.142 C08 K4G 12 K4G C09 C13 C 0 1 N N N 3.259 11.315 62.934 -2.146 0.826 0.414 C09 K4G 13 K4G C11 C14 C 0 1 N N N 2.557 8.967 63.683 0.337 1.096 0.489 C11 K4G 14 K4G C12 C15 C 0 1 N N N 2.294 7.556 63.243 1.651 0.531 0.016 C12 K4G 15 K4G C14 C16 C 0 1 N N N 1.976 6.518 64.280 2.945 1.185 0.427 C14 K4G 16 K4G C18 C17 C 0 1 N N S 0.986 3.112 62.779 6.491 0.106 -0.527 C18 K4G 17 K4G C19 C18 C 0 1 N N N -0.123 2.186 63.304 7.755 0.995 -0.572 C19 K4G 18 K4G N17 N1 N 0 1 N N N 0.926 4.459 63.339 5.366 0.839 0.058 N17 K4G 19 K4G O13 O1 O 0 1 N N N 2.331 7.233 62.062 1.668 -0.447 -0.693 O13 K4G 20 K4G O16 O2 O 0 1 N N N 3.196 4.592 63.556 3.897 -0.541 -0.870 O16 K4G 21 K4G O21 O3 O 0 1 N N N -0.123 2.116 60.928 8.224 -1.228 0.203 O21 K4G 22 K4G O23 O4 O 0 1 N N N 0.967 3.966 60.426 6.176 -1.686 1.094 O23 K4G 23 K4G H1 H1 H 0 1 N N N 1.709 10.110 62.072 -0.710 -0.775 0.284 H1 K4G 24 K4G H2 H2 H 0 1 N N N 3.377 9.516 61.773 -0.780 0.268 -1.156 H2 K4G 25 K4G H3 H3 H 0 1 N N N -1.802 1.692 62.068 9.637 -0.063 -0.818 H3 K4G 26 K4G H4 H4 H 0 1 N N N -0.503 0.452 62.104 9.297 0.451 0.859 H4 K4G 27 K4G H5 H5 H 0 1 N N N 1.840 11.254 70.522 -12.895 -0.857 -0.284 H5 K4G 28 K4G H6 H6 H 0 1 N N N 1.481 13.011 70.427 -12.108 -0.272 1.202 H6 K4G 29 K4G H7 H7 H 0 1 N N N 0.568 11.852 69.402 -12.178 0.771 -0.238 H7 K4G 30 K4G H8 H8 H 0 1 N N N 2.638 11.282 68.205 -10.641 -1.857 -0.017 H8 K4G 31 K4G H9 H9 H 0 1 N N N 3.550 12.442 69.229 -10.711 -0.813 -1.458 H9 K4G 32 K4G H10 H10 H 0 1 N N N 1.749 14.168 68.322 -9.695 1.042 -0.163 H10 K4G 33 K4G H11 H11 H 0 1 N N N 1.582 12.964 66.999 -9.625 -0.002 1.277 H11 K4G 34 K4G H12 H12 H 0 1 N N N 4.275 14.077 67.910 -8.158 -1.586 0.058 H12 K4G 35 K4G H13 H13 H 0 1 N N N 3.285 14.844 66.622 -8.228 -0.543 -1.382 H13 K4G 36 K4G H14 H14 H 0 1 N N N 3.592 11.973 66.179 -7.212 1.312 -0.088 H14 K4G 37 K4G H15 H15 H 0 1 N N N 5.184 12.793 66.330 -7.142 0.268 1.353 H15 K4G 38 K4G H16 H16 H 0 1 N N N 4.552 12.744 63.996 -5.676 -1.316 0.133 H16 K4G 39 K4G H17 H17 H 0 1 N N N 4.446 14.437 64.587 -5.746 -0.272 -1.307 H17 K4G 40 K4G H18 H18 H 0 1 N N N 2.435 14.452 63.603 -4.730 1.582 -0.012 H18 K4G 41 K4G H19 H19 H 0 1 N N N 1.896 13.521 65.041 -4.660 0.539 1.428 H19 K4G 42 K4G H20 H20 H 0 1 N N N 1.786 12.746 62.281 -3.193 -1.046 0.208 H20 K4G 43 K4G H21 H21 H 0 1 N N N 1.311 11.788 63.724 -3.263 -0.002 -1.232 H21 K4G 44 K4G H22 H22 H 0 1 N N N 3.876 11.188 63.836 -2.177 0.809 1.503 H22 K4G 45 K4G H23 H23 H 0 1 N N N 3.882 11.708 62.117 -2.247 1.853 0.063 H23 K4G 46 K4G H24 H24 H 0 1 N N N 3.488 8.981 64.269 0.236 2.123 0.138 H24 K4G 47 K4G H25 H25 H 0 1 N N N 1.720 9.295 64.317 0.306 1.079 1.579 H25 K4G 48 K4G H26 H26 H 0 1 N N N 2.678 6.622 65.121 3.029 1.173 1.514 H26 K4G 49 K4G H27 H27 H 0 1 N N N 0.948 6.671 64.639 2.959 2.216 0.073 H27 K4G 50 K4G H28 H28 H 0 1 N N N 1.974 2.654 62.936 6.239 -0.253 -1.525 H28 K4G 51 K4G H29 H29 H 0 1 N N N -0.889 2.768 63.837 7.644 1.855 0.088 H29 K4G 52 K4G H30 H30 H 0 1 N N N 0.298 1.428 63.981 7.964 1.316 -1.593 H30 K4G 53 K4G H31 H31 H 0 1 N N N 0.041 4.907 63.462 5.530 1.616 0.614 H31 K4G 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 K4G O23 C22 DOUB N N 1 K4G O21 C22 SING N N 2 K4G O21 C20 SING N N 3 K4G C22 C18 SING N N 4 K4G O13 C12 DOUB N N 5 K4G C20 C19 SING N N 6 K4G C10 C09 SING N N 7 K4G C10 C11 SING N N 8 K4G C18 C19 SING N N 9 K4G C18 N17 SING N N 10 K4G C09 C08 SING N N 11 K4G C08 C07 SING N N 12 K4G C12 C11 SING N N 13 K4G C12 C14 SING N N 14 K4G N17 C15 SING N N 15 K4G O16 C15 DOUB N N 16 K4G C15 C14 SING N N 17 K4G C07 C06 SING N N 18 K4G C06 C05 SING N N 19 K4G C05 C04 SING N N 20 K4G C04 C03 SING N N 21 K4G C03 C02 SING N N 22 K4G C02 C01 SING N N 23 K4G C10 H1 SING N N 24 K4G C10 H2 SING N N 25 K4G C20 H3 SING N N 26 K4G C20 H4 SING N N 27 K4G C01 H5 SING N N 28 K4G C01 H6 SING N N 29 K4G C01 H7 SING N N 30 K4G C02 H8 SING N N 31 K4G C02 H9 SING N N 32 K4G C03 H10 SING N N 33 K4G C03 H11 SING N N 34 K4G C04 H12 SING N N 35 K4G C04 H13 SING N N 36 K4G C05 H14 SING N N 37 K4G C05 H15 SING N N 38 K4G C06 H16 SING N N 39 K4G C06 H17 SING N N 40 K4G C07 H18 SING N N 41 K4G C07 H19 SING N N 42 K4G C08 H20 SING N N 43 K4G C08 H21 SING N N 44 K4G C09 H22 SING N N 45 K4G C09 H23 SING N N 46 K4G C11 H24 SING N N 47 K4G C11 H25 SING N N 48 K4G C14 H26 SING N N 49 K4G C14 H27 SING N N 50 K4G C18 H28 SING N N 51 K4G C19 H29 SING N N 52 K4G C19 H30 SING N N 53 K4G N17 H31 SING N N 54 # 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 K4G SMILES ACDLabs 12.01 "C(CCCCCCCCC)CC(CC(NC1C(OCC1)=O)=O)=O" K4G InChI InChI 1.03 "InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)/t16-/m0/s1" K4G InChIKey InChI 1.03 YQFJJDSGBAAUPW-INIZCTEOSA-N K4G SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" K4G SMILES CACTVS 3.385 "CCCCCCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O" K4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" K4G SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O" # 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 K4G "SYSTEMATIC NAME" ACDLabs 12.01 "3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide" K4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-oxidanylidene-~{N}-[(3~{S})-2-oxidanylideneoxolan-3-yl]tetradecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4G "Create component" 2018-10-29 RCSB K4G "Initial release" 2019-01-16 RCSB #