data_G2A # _chem_comp.id G2A _chem_comp.name "2-hydroxy-1-(hydroxymethyl)ethyl icosanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H46 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 386.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G2A _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 4AZQ _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 G2A C01 C01 C 0 1 N N N 22.472 14.782 9.515 -7.990 -0.201 -0.293 C01 G2A 1 G2A O01 O01 O 0 1 N N N 21.314 14.730 9.105 -7.892 -1.374 -0.567 O01 G2A 2 G2A C02 C02 C 0 1 N N N 23.457 13.619 9.351 -6.751 0.629 -0.079 C02 G2A 3 G2A C03 C03 C 0 1 N N N 23.938 13.189 10.736 -5.511 -0.249 -0.264 C03 G2A 4 G2A O03 O03 O 0 1 N N N 22.963 15.814 10.243 -9.203 0.364 -0.186 O03 G2A 5 G2A C04 C04 C 0 1 N N N 25.424 12.840 10.715 -4.253 0.594 -0.047 C04 G2A 6 G2A C05 C05 C 0 1 N N N 25.891 12.782 12.168 -3.013 -0.284 -0.232 C05 G2A 7 G2A C06 C06 C 0 1 N N N 25.821 11.404 12.833 -1.755 0.558 -0.014 C06 G2A 8 G2A C07 C07 C 0 1 N N N 26.282 11.385 14.287 -0.515 -0.319 -0.200 C07 G2A 9 G2A C08 C08 C 0 1 N N N 25.077 11.580 15.204 0.744 0.523 0.018 C08 G2A 10 G2A C09 C09 C 0 1 N N N 24.917 10.489 16.259 1.983 -0.354 -0.168 C09 G2A 11 G2A C10 C10 C 0 1 N N N 23.723 10.635 17.208 3.242 0.488 0.050 C10 G2A 12 G2A C11 C11 C 0 1 N N N 23.907 11.894 18.045 4.481 -0.389 -0.136 C11 G2A 13 G2A C12 C12 C 0 1 N N N 23.629 11.789 19.549 5.740 0.453 0.082 C12 G2A 14 G2A C13 C13 C 0 1 N N N 23.828 13.125 20.271 6.979 -0.424 -0.104 C13 G2A 15 G2A C14 C14 C 0 1 N N N 22.554 13.576 21.005 8.238 0.418 0.114 C14 G2A 16 G2A C15 C15 C 0 1 N N N 21.322 14.067 20.199 9.477 -0.460 -0.071 C15 G2A 17 G2A C16 C16 C 0 1 N N N 21.374 14.065 18.661 10.736 0.383 0.146 C16 G2A 18 G2A C17 C17 C 0 1 N N N 21.893 15.391 18.083 11.975 -0.495 -0.039 C17 G2A 19 G2A C18 C18 C 0 1 N N N 21.554 15.469 16.584 13.234 0.348 0.178 C18 G2A 20 G2A C19 C19 C 0 1 N N N 22.218 14.326 15.793 14.473 -0.530 -0.007 C19 G2A 21 G2A C20 C20 C 0 1 N N N 21.346 13.953 14.586 15.732 0.312 0.211 C20 G2A 22 G2A C23 C23 C 0 1 N N N 24.093 17.928 10.404 -10.786 -1.125 0.913 C23 G2A 23 G2A CAS CAS C 0 1 N N N 23.441 17.008 8.164 -11.504 0.336 -0.982 CAS G2A 24 G2A CBA CBA C 0 1 N N N 23.037 17.108 9.642 -10.352 -0.494 -0.412 CBA G2A 25 G2A O27 O27 O 0 1 N N N 24.966 17.072 11.171 -11.245 -0.103 1.799 O27 G2A 26 G2A O26 O26 O 0 1 N N N 23.033 18.190 7.507 -11.931 1.291 -0.009 O26 G2A 27 G2A H021 H021 H 0 0 N N N 22.955 12.775 8.855 -6.730 1.444 -0.802 H021 G2A 28 G2A H022 H022 H 0 0 N N N 24.316 13.943 8.745 -6.758 1.038 0.931 H022 G2A 29 G2A H031 H031 H 0 0 N N N 23.772 14.012 11.446 -5.532 -1.064 0.458 H031 G2A 30 G2A H032 H032 H 0 0 N N N 23.366 12.306 11.058 -5.504 -0.659 -1.275 H032 G2A 31 G2A H041 H041 H 0 0 N N N 25.576 11.864 10.230 -4.232 1.409 -0.770 H041 G2A 32 G2A H042 H042 H 0 0 N N N 25.985 13.612 10.169 -4.260 1.003 0.963 H042 G2A 33 G2A HBA HBA H 0 1 N N N 22.067 17.621 9.714 -10.086 -1.280 -1.119 HBA G2A 34 G2A H051 H051 H 0 0 N N N 26.937 13.120 12.201 -3.034 -1.100 0.491 H051 G2A 35 G2A H052 H052 H 0 0 N N N 25.264 13.472 12.752 -3.006 -0.694 -1.242 H052 G2A 36 G2A H061 H061 H 0 0 N N N 24.778 11.057 12.798 -1.734 1.374 -0.737 H061 G2A 37 G2A H062 H062 H 0 0 N N N 26.457 10.713 12.261 -1.762 0.968 0.996 H062 G2A 38 G2A H071 H071 H 0 0 N N N 26.759 10.419 14.508 -0.536 -1.135 0.523 H071 G2A 39 G2A H072 H072 H 0 0 N N N 27.005 12.197 14.453 -0.508 -0.729 -1.210 H072 G2A 40 G2A H081 H081 H 0 0 N N N 25.187 12.546 15.719 0.764 1.339 -0.705 H081 G2A 41 G2A H082 H082 H 0 0 N N N 24.169 11.597 14.583 0.736 0.933 1.028 H082 G2A 42 G2A H091 H091 H 0 0 N N N 24.813 9.528 15.734 1.962 -1.170 0.555 H091 G2A 43 G2A H092 H092 H 0 0 N N N 25.832 10.476 16.870 1.990 -0.764 -1.178 H092 G2A 44 G2A H101 H101 H 0 0 N N N 22.794 10.713 16.623 3.262 1.304 -0.673 H101 G2A 45 G2A H102 H102 H 0 0 N N N 23.668 9.757 17.869 3.234 0.898 1.060 H102 G2A 46 G2A H111 H111 H 0 0 N N N 24.950 12.221 17.924 4.460 -1.205 0.587 H111 G2A 47 G2A H112 H112 H 0 0 N N N 23.233 12.662 17.638 4.488 -0.799 -1.146 H112 G2A 48 G2A H121 H121 H 0 0 N N N 22.590 11.460 19.695 5.760 1.269 -0.641 H121 G2A 49 G2A H122 H122 H 0 0 N N N 24.314 11.046 19.984 5.732 0.863 1.092 H122 G2A 50 G2A H131 H131 H 0 0 N N N 24.641 13.015 21.004 6.958 -1.240 0.619 H131 G2A 51 G2A H132 H132 H 0 0 N N N 24.102 13.891 19.531 6.986 -0.834 -1.114 H132 G2A 52 G2A H141 H141 H 0 0 N N N 22.217 12.721 21.609 8.258 1.234 -0.609 H141 G2A 53 G2A H142 H142 H 0 0 N N N 22.847 14.402 21.670 8.230 0.828 1.124 H142 G2A 54 G2A H151 H151 H 0 0 N N N 20.474 13.431 20.491 9.456 -1.275 0.651 H151 G2A 55 G2A H152 H152 H 0 0 N N N 21.127 15.104 20.511 9.484 -0.869 -1.081 H152 G2A 56 G2A H161 H161 H 0 0 N N N 22.040 13.253 18.333 10.756 1.198 -0.576 H161 G2A 57 G2A H162 H162 H 0 0 N N N 20.360 13.886 18.275 10.728 0.793 1.156 H162 G2A 58 G2A H171 H171 H 0 0 N N N 21.417 16.231 18.610 11.954 -1.310 0.684 H171 G2A 59 G2A H172 H172 H 0 0 N N N 22.984 15.446 18.215 11.982 -0.904 -1.049 H172 G2A 60 G2A H181 H181 H 0 0 N N N 20.463 15.402 16.461 13.255 1.163 -0.544 H181 G2A 61 G2A H182 H182 H 0 0 N N N 21.909 16.431 16.187 13.226 0.757 1.189 H182 G2A 62 G2A H191 H191 H 0 0 N N N 23.208 14.652 15.441 14.452 -1.345 0.716 H191 G2A 63 G2A H192 H192 H 0 0 N N N 22.332 13.448 16.446 14.480 -0.939 -1.017 H192 G2A 64 G2A H201 H201 H 0 0 N N N 21.825 13.137 14.025 15.752 1.128 -0.512 H201 G2A 65 G2A H202 H202 H 0 0 N N N 20.356 13.625 14.936 15.724 0.722 1.221 H202 G2A 66 G2A H203 H203 H 0 0 N N N 21.232 14.830 13.931 16.615 -0.313 0.079 H203 G2A 67 G2A H231 H231 H 0 0 N N N 23.583 18.624 11.086 -11.591 -1.836 0.730 H231 G2A 68 G2A H232 H232 H 0 0 N N N 24.695 18.498 9.681 -9.939 -1.642 1.363 H232 G2A 69 G2A H27 H27 H 0 1 N N N 25.607 17.602 11.630 -11.537 -0.431 2.661 H27 G2A 70 G2A H26 H26 H 0 1 N N N 23.276 18.143 6.590 -12.660 1.854 -0.303 H26 G2A 71 G2A HAS1 HAS1 H 0 0 N N N 22.949 16.139 7.703 -11.168 0.857 -1.879 HAS1 G2A 72 G2A HAS2 HAS2 H 0 0 N N N 24.532 16.897 8.084 -12.336 -0.322 -1.235 HAS2 G2A 73 # 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 G2A C01 O01 DOUB N N 1 G2A C01 C02 SING N N 2 G2A C01 O03 SING N N 3 G2A C02 C03 SING N N 4 G2A C03 C04 SING N N 5 G2A O03 CBA SING N N 6 G2A C04 C05 SING N N 7 G2A C05 C06 SING N N 8 G2A C06 C07 SING N N 9 G2A C07 C08 SING N N 10 G2A C08 C09 SING N N 11 G2A C09 C10 SING N N 12 G2A C10 C11 SING N N 13 G2A C11 C12 SING N N 14 G2A C12 C13 SING N N 15 G2A C13 C14 SING N N 16 G2A C14 C15 SING N N 17 G2A C15 C16 SING N N 18 G2A C16 C17 SING N N 19 G2A C17 C18 SING N N 20 G2A C18 C19 SING N N 21 G2A C19 C20 SING N N 22 G2A C23 O27 SING N N 23 G2A C23 CBA SING N N 24 G2A O26 CAS SING N N 25 G2A CBA CAS SING N N 26 G2A C02 H021 SING N N 27 G2A C02 H022 SING N N 28 G2A C03 H031 SING N N 29 G2A C03 H032 SING N N 30 G2A C04 H041 SING N N 31 G2A C04 H042 SING N N 32 G2A CBA HBA SING N N 33 G2A C05 H051 SING N N 34 G2A C05 H052 SING N N 35 G2A C06 H061 SING N N 36 G2A C06 H062 SING N N 37 G2A C07 H071 SING N N 38 G2A C07 H072 SING N N 39 G2A C08 H081 SING N N 40 G2A C08 H082 SING N N 41 G2A C09 H091 SING N N 42 G2A C09 H092 SING N N 43 G2A C10 H101 SING N N 44 G2A C10 H102 SING N N 45 G2A C11 H111 SING N N 46 G2A C11 H112 SING N N 47 G2A C12 H121 SING N N 48 G2A C12 H122 SING N N 49 G2A C13 H131 SING N N 50 G2A C13 H132 SING N N 51 G2A C14 H141 SING N N 52 G2A C14 H142 SING N N 53 G2A C15 H151 SING N N 54 G2A C15 H152 SING N N 55 G2A C16 H161 SING N N 56 G2A C16 H162 SING N N 57 G2A C17 H171 SING N N 58 G2A C17 H172 SING N N 59 G2A C18 H181 SING N N 60 G2A C18 H182 SING N N 61 G2A C19 H191 SING N N 62 G2A C19 H192 SING N N 63 G2A C20 H201 SING N N 64 G2A C20 H202 SING N N 65 G2A C20 H203 SING N N 66 G2A C23 H231 SING N N 67 G2A C23 H232 SING N N 68 G2A O27 H27 SING N N 69 G2A O26 H26 SING N N 70 G2A CAS HAS1 SING N N 71 G2A CAS HAS2 SING N N 72 # 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 G2A SMILES ACDLabs 12.01 "O=C(OC(CO)CO)CCCCCCCCCCCCCCCCCCC" G2A InChI InChI 1.03 "InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h22,24-25H,2-21H2,1H3" G2A InChIKey InChI 1.03 KECCPKLXQUOWMI-UHFFFAOYSA-N G2A SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO" G2A SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO" G2A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO" G2A SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO" # 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 G2A "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dihydroxypropan-2-yl icosanoate" G2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,3-bis(oxidanyl)propan-2-yl icosanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G2A "Create component" 2012-06-26 EBI G2A "Initial release" 2013-08-14 RCSB G2A "Modify descriptor" 2014-09-05 RCSB #