data_IL2 # _chem_comp.id IL2 _chem_comp.name "(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-08 _chem_comp.pdbx_modified_date 2011-07-15 _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 360.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IL2 _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 3SP6 _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 IL2 C1 C1 C 0 1 N N S 3.158 -1.087 30.094 -0.485 -0.264 -0.048 C1 IL2 1 IL2 O1 O1 O 0 1 N N N 3.503 1.859 27.920 1.178 -3.280 -0.584 O1 IL2 2 IL2 C2 C2 C 0 1 N N S 2.929 -1.604 28.683 -1.041 -1.017 1.199 C2 IL2 3 IL2 O2 O2 O 0 1 N N N 4.869 3.515 32.743 3.818 1.440 1.541 O2 IL2 4 IL2 C3 C3 C 0 1 N N R 3.319 0.411 29.944 0.905 -0.872 -0.304 C3 IL2 5 IL2 O3 O3 O 0 1 N N N -2.130 -1.252 26.395 -9.442 1.610 0.628 O3 IL2 6 IL2 C4 C4 C 0 1 N N N 3.439 -0.546 27.716 -0.490 -2.450 1.019 C4 IL2 7 IL2 O4 O4 O 0 1 N N N -0.688 0.395 26.076 -7.878 2.346 -0.750 O4 IL2 8 IL2 C5 C5 C 0 1 N N R 3.922 0.632 28.553 0.927 -2.251 0.376 C5 IL2 9 IL2 C6 C6 C 0 1 N N N 1.952 -1.463 30.943 -1.446 -0.711 -1.172 C6 IL2 10 IL2 C7 C7 C 0 1 N N N 1.432 -1.840 28.496 -2.565 -1.023 0.983 C7 IL2 11 IL2 C8 C8 C 0 1 N N N 0.894 -1.654 29.889 -2.803 -0.825 -0.504 C8 IL2 12 IL2 C9 C9 C 0 1 N N N 4.146 0.958 31.082 1.970 0.012 0.292 C9 IL2 13 IL2 C10 C10 C 0 1 N N N -0.416 -1.619 30.146 -3.967 -0.743 -1.099 C10 IL2 14 IL2 C11 C11 C 0 1 N N N 3.502 1.707 31.973 2.894 0.533 -0.477 C11 IL2 15 IL2 C12 C12 C 0 1 N N N -1.361 -1.815 28.989 -5.235 -0.847 -0.291 C12 IL2 16 IL2 C13 C13 C 0 1 N N S 4.154 2.340 33.179 3.959 1.417 0.120 C13 IL2 17 IL2 C14 C14 C 0 1 N N N -2.388 -0.696 28.991 -6.109 0.382 -0.552 C14 IL2 18 IL2 C15 C15 C 0 1 N N R 3.037 2.771 34.134 5.340 0.870 -0.247 C15 IL2 19 IL2 C16 C16 C 0 1 N N N -1.918 0.427 28.089 -7.396 0.276 0.268 C16 IL2 20 IL2 C17 C17 C 0 1 N N N 3.062 2.076 35.486 6.421 1.768 0.358 C17 IL2 21 IL2 C18 C18 C 0 1 N N N 3.065 4.283 34.327 5.488 -0.550 0.303 C18 IL2 22 IL2 C19 C19 C 0 1 N N N -1.555 -0.189 26.761 -8.256 1.487 0.012 C19 IL2 23 IL2 C20 C20 C 0 1 N N N 2.620 3.058 36.504 7.746 1.312 -0.093 C20 IL2 24 IL2 C21 C21 C 0 1 N N N 2.301 3.834 37.336 8.803 0.948 -0.453 C21 IL2 25 IL2 C22 C22 C 0 1 N N N 1.935 4.774 38.414 10.128 0.493 -0.904 C22 IL2 26 IL2 H1 H1 H 0 1 N N N 4.043 -1.512 30.590 -0.456 0.818 0.082 H1 IL2 27 IL2 HO1 HO1 H 0 1 N N N 3.912 1.931 27.066 1.182 -4.172 -0.212 HO1 IL2 28 IL2 H2 H2 H 0 1 N N N 3.460 -2.550 28.500 -0.745 -0.562 2.144 H2 IL2 29 IL2 HO2 HO2 H 0 1 N N N 5.287 3.927 33.490 3.901 0.572 1.959 HO2 IL2 30 IL2 H3 H3 H 0 1 N N N 2.368 0.961 30.006 1.070 -0.982 -1.376 H3 IL2 31 IL2 HO3 HO3 H 0 1 N N N -1.799 -1.515 25.544 -9.958 2.404 0.432 HO3 IL2 32 IL2 H4 H4 H 0 1 N N N 4.266 -0.949 27.112 -0.411 -2.950 1.984 H4 IL2 33 IL2 H4A H4A H 0 1 N N N 2.632 -0.227 27.040 -1.131 -3.020 0.346 H4A IL2 34 IL2 H5 H5 H 0 1 N N N 5.016 0.705 28.641 1.694 -2.269 1.150 H5 IL2 35 IL2 H6 H6 H 0 1 N N N 2.125 -2.377 31.530 -1.475 0.037 -1.965 H6 IL2 36 IL2 H6A H6A H 0 1 N N N 1.686 -0.674 31.662 -1.137 -1.676 -1.574 H6A IL2 37 IL2 H7 H7 H 0 1 N N N 0.990 -1.124 27.788 -2.978 -1.984 1.286 H7 IL2 38 IL2 H7A H7A H 0 1 N N N 1.222 -2.847 28.108 -3.024 -0.221 1.562 H7A IL2 39 IL2 H9 H9 H 0 1 N N N 5.203 0.753 31.168 1.971 0.215 1.352 H9 IL2 40 IL2 H10 H10 H 0 1 N N N -0.785 -1.456 31.148 -4.019 -0.600 -2.169 H10 IL2 41 IL2 H11 H11 H 0 1 N N N 2.445 1.873 31.824 2.892 0.329 -1.537 H11 IL2 42 IL2 H12 H12 H 0 1 N N N -0.797 -1.796 28.045 -5.778 -1.747 -0.581 H12 IL2 43 IL2 H12A H12A H 0 0 N N N -1.871 -2.784 29.090 -4.987 -0.898 0.769 H12A IL2 44 IL2 H13 H13 H 0 1 N N N 4.843 1.639 33.673 3.853 2.428 -0.272 H13 IL2 45 IL2 H14 H14 H 0 1 N N N -3.350 -1.082 28.624 -5.566 1.282 -0.262 H14 IL2 46 IL2 H14A H14A H 0 0 N N N -2.512 -0.315 30.015 -6.357 0.433 -1.612 H14A IL2 47 IL2 H15 H15 H 0 1 N N N 2.098 2.460 33.652 5.447 0.853 -1.332 H15 IL2 48 IL2 H16 H16 H 0 1 N N N -2.719 1.170 27.958 -7.939 -0.623 -0.022 H16 IL2 49 IL2 H16A H16A H 0 0 N N N -1.042 0.927 28.529 -7.148 0.225 1.328 H16A IL2 50 IL2 H17 H17 H 0 1 N N N 2.385 1.209 35.478 6.261 2.796 0.036 H17 IL2 51 IL2 H17A H17A H 0 0 N N N 4.081 1.729 35.713 6.370 1.715 1.446 H17A IL2 52 IL2 H18 H18 H 0 1 N N N 2.259 4.580 35.014 4.718 -1.189 -0.128 H18 IL2 53 IL2 H18A H18A H 0 0 N N N 4.036 4.581 34.750 6.472 -0.939 0.042 H18A IL2 54 IL2 H18B H18B H 0 0 N N N 2.920 4.779 33.356 5.381 -0.532 1.388 H18B IL2 55 IL2 H22 H22 H 0 1 N N N 1.261 5.546 38.015 10.898 1.132 -0.473 H22 IL2 56 IL2 H22A H22A H 0 0 N N N 1.427 4.226 39.221 10.287 -0.536 -0.581 H22A IL2 57 IL2 H22B H22B H 0 0 N N N 2.844 5.250 38.809 10.179 0.545 -1.991 H22B IL2 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 IL2 C2 C1 SING N N 1 IL2 C3 C1 SING N N 2 IL2 C1 C6 SING N N 3 IL2 C1 H1 SING N N 4 IL2 O1 C5 SING N N 5 IL2 O1 HO1 SING N N 6 IL2 C4 C2 SING N N 7 IL2 C7 C2 SING N N 8 IL2 C2 H2 SING N N 9 IL2 O2 C13 SING N N 10 IL2 O2 HO2 SING N N 11 IL2 C5 C3 SING N N 12 IL2 C3 C9 SING N N 13 IL2 C3 H3 SING N N 14 IL2 O3 C19 SING N N 15 IL2 O3 HO3 SING N N 16 IL2 C4 C5 SING N N 17 IL2 C4 H4 SING N N 18 IL2 C4 H4A SING N N 19 IL2 O4 C19 DOUB N N 20 IL2 C5 H5 SING N N 21 IL2 C8 C6 SING N N 22 IL2 C6 H6 SING N N 23 IL2 C6 H6A SING N N 24 IL2 C7 C8 SING N N 25 IL2 C7 H7 SING N N 26 IL2 C7 H7A SING N N 27 IL2 C8 C10 DOUB N E 28 IL2 C9 C11 DOUB N E 29 IL2 C9 H9 SING N N 30 IL2 C12 C10 SING N N 31 IL2 C10 H10 SING N N 32 IL2 C11 C13 SING N N 33 IL2 C11 H11 SING N N 34 IL2 C12 C14 SING N N 35 IL2 C12 H12 SING N N 36 IL2 C12 H12A SING N N 37 IL2 C13 C15 SING N N 38 IL2 C13 H13 SING N N 39 IL2 C16 C14 SING N N 40 IL2 C14 H14 SING N N 41 IL2 C14 H14A SING N N 42 IL2 C15 C18 SING N N 43 IL2 C15 C17 SING N N 44 IL2 C15 H15 SING N N 45 IL2 C19 C16 SING N N 46 IL2 C16 H16 SING N N 47 IL2 C16 H16A SING N N 48 IL2 C17 C20 SING N N 49 IL2 C17 H17 SING N N 50 IL2 C17 H17A SING N N 51 IL2 C18 H18 SING N N 52 IL2 C18 H18A SING N N 53 IL2 C18 H18B SING N N 54 IL2 C20 C21 TRIP N N 55 IL2 C21 C22 SING N N 56 IL2 C22 H22 SING N N 57 IL2 C22 H22A SING N N 58 IL2 C22 H22B SING N N 59 # 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 IL2 SMILES ACDLabs 12.01 "O=C(O)CCC\C=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1" IL2 InChI InChI 1.03 "InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1" IL2 InChIKey InChI 1.03 HIFJCPQKFCZDDL-GBSCXWAGSA-N IL2 SMILES_CANONICAL CACTVS 3.370 "CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=C\CCCC(O)=O" IL2 SMILES CACTVS 3.370 "CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2CC(C[CH]12)=CCCCC(O)=O" IL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O" IL2 SMILES "OpenEye OEToolkits" 1.7.2 "CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)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 IL2 "SYSTEMATIC NAME" ACDLabs 12.01 "(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid" IL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S,4R)-4-methyl-3-oxidanyl-oct-1-en-6-ynyl]-5-oxidanyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic 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 IL2 "Create component" 2011-07-08 RCSB #