data_X90 # _chem_comp.id X90 _chem_comp.name "heptadecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H34 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-29 _chem_comp.pdbx_modified_date 2018-06-15 _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 270.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X90 _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 3OZW _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 X90 O19 O19 O 0 1 N N N -29.914 32.933 -18.431 -10.015 -0.394 -0.004 O19 X90 1 X90 C21 C21 C 0 1 N N N -28.677 32.808 -19.187 -8.804 0.186 0.002 C21 X90 2 X90 O21 O21 O 0 1 N N N -27.612 32.826 -18.590 -8.712 1.390 0.015 O21 X90 3 X90 C22 C22 C 0 1 N N N -28.709 32.669 -20.693 -7.561 -0.665 -0.007 C22 X90 4 X90 C23 C23 C 0 1 N N N -29.494 33.827 -21.305 -6.325 0.237 0.003 C23 X90 5 X90 C24 C24 C 0 1 N N N -29.717 33.578 -22.789 -5.063 -0.627 -0.007 C24 X90 6 X90 C25 C25 C 0 1 N N N -29.695 34.846 -23.637 -3.827 0.275 0.003 C25 X90 7 X90 C26 C26 C 0 1 N N N -28.865 34.574 -24.882 -2.565 -0.589 -0.006 C26 X90 8 X90 C27 C27 C 0 1 N N N -28.930 35.672 -25.933 -1.329 0.313 0.003 C27 X90 9 X90 C28 C28 C 0 1 N N N -27.714 35.499 -26.831 -0.066 -0.551 -0.006 C28 X90 10 X90 C29 C29 C 0 1 N N N -27.775 36.363 -28.086 1.169 0.351 0.004 C29 X90 11 X90 C30 C30 C 0 1 N N N -28.439 35.474 -29.942 3.668 0.389 0.004 C30 X90 12 X90 C31 C31 C 0 1 N N N -28.588 34.205 -30.783 4.930 -0.475 -0.005 C31 X90 13 X90 C32 C32 C 0 1 N N N -28.630 34.520 -32.270 6.166 0.427 0.005 C32 X90 14 X90 C33 C33 C 0 1 N N N -30.045 34.871 -32.727 7.428 -0.437 -0.005 C33 X90 15 X90 C34 C34 C 0 1 N N N -30.067 35.650 -34.048 8.664 0.465 0.005 C34 X90 16 X90 C35 C35 C 0 1 N N N -29.399 34.872 -35.162 9.926 -0.399 -0.004 C35 X90 17 X90 C36 C36 C 0 1 N N N -30.154 35.028 -36.460 11.162 0.503 0.005 C36 X90 18 X90 C39 C39 C 0 1 N N N -27.120 35.528 -29.178 2.432 -0.513 -0.006 C39 X90 19 X90 HO19 HO19 H 0 0 N N N -29.713 33.018 -17.506 -10.783 0.193 0.002 HO19 X90 20 X90 H22 H22 H 0 1 N N N -27.680 32.681 -21.082 -7.551 -1.304 0.876 H22 X90 21 X90 H22A H22A H 0 0 N N N -29.194 31.719 -20.961 -7.551 -1.285 -0.904 H22A X90 22 X90 H23 H23 H 0 1 N N N -30.468 33.913 -20.801 -6.335 0.876 -0.881 H23 X90 23 X90 H23A H23A H 0 0 N N N -28.926 34.760 -21.174 -6.335 0.856 0.899 H23A X90 24 X90 H24 H24 H 0 1 N N N -28.916 32.915 -23.147 -5.053 -1.266 0.876 H24 X90 25 X90 H24A H24A H 0 0 N N N -30.702 33.104 -22.911 -5.053 -1.247 -0.904 H24A X90 26 X90 H25 H25 H 0 1 N N N -30.721 35.121 -23.924 -3.837 0.914 -0.880 H25 X90 27 X90 H25A H25A H 0 0 N N N -29.249 35.672 -23.063 -3.837 0.894 0.900 H25A X90 28 X90 H26 H26 H 0 1 N N N -27.815 34.467 -24.571 -2.555 -1.228 0.877 H26 X90 29 X90 H26A H26A H 0 0 N N N -29.238 33.646 -25.340 -2.555 -1.209 -0.903 H26A X90 30 X90 H27 H27 H 0 1 N N N -29.855 35.583 -26.521 -1.338 0.952 -0.880 H27 X90 31 X90 H27A H27A H 0 0 N N N -28.913 36.662 -25.453 -1.338 0.932 0.900 H27A X90 32 X90 H28 H28 H 0 1 N N N -26.818 35.782 -26.259 -0.057 -1.190 0.877 H28 X90 33 X90 H28A H28A H 0 0 N N N -27.659 34.444 -27.139 -0.057 -1.171 -0.903 H28A X90 34 X90 H29 H29 H 0 1 N N N -28.816 36.604 -28.347 1.160 0.990 -0.879 H29 X90 35 X90 H29A H29A H 0 0 N N N -27.234 37.309 -27.938 1.160 0.970 0.901 H29A X90 36 X90 H30 H30 H 0 1 N N N -28.485 36.343 -30.615 3.658 1.008 0.901 H30 X90 37 X90 H30A H30A H 0 0 N N N -29.263 35.505 -29.214 3.658 1.028 -0.879 H30A X90 38 X90 H31 H31 H 0 1 N N N -27.729 33.547 -30.585 4.940 -1.114 0.878 H31 X90 39 X90 H31A H31A H 0 0 N N N -29.525 33.702 -30.501 4.940 -1.095 -0.902 H31A X90 40 X90 H32 H32 H 0 1 N N N -27.970 35.377 -32.470 6.156 1.066 -0.878 H32 X90 41 X90 H32A H32A H 0 0 N N N -28.285 33.638 -32.829 6.156 1.046 0.901 H32A X90 42 X90 H33 H33 H 0 1 N N N -30.606 33.935 -32.867 7.438 -1.076 0.878 H33 X90 43 X90 H33A H33A H 0 0 N N N -30.516 35.492 -31.951 7.438 -1.057 -0.901 H33A X90 44 X90 H34 H34 H 0 1 N N N -31.113 35.843 -34.328 8.654 1.104 -0.878 H34 X90 45 X90 H34A H34A H 0 0 N N N -29.531 36.600 -33.908 8.654 1.084 0.902 H34A X90 46 X90 H35 H35 H 0 1 N N N -28.375 35.249 -35.297 9.936 -1.038 0.879 H35 X90 47 X90 H35A H35A H 0 0 N N N -29.374 33.807 -34.889 9.936 -1.019 -0.901 H35A X90 48 X90 H36 H36 H 0 1 N N N -29.648 34.454 -37.250 11.153 1.142 -0.878 H36 X90 49 X90 H36A H36A H 0 0 N N N -31.180 34.653 -36.334 11.153 1.122 0.902 H36A X90 50 X90 H36B H36B H 0 0 N N N -30.184 36.091 -36.741 12.061 -0.113 -0.001 H36B X90 51 X90 H39 H39 H 0 1 N N N -26.269 35.988 -29.702 2.441 -1.152 0.877 H39 X90 52 X90 H39A H39A H 0 0 N N N -26.695 34.562 -28.867 2.441 -1.133 -0.902 H39A X90 53 # 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 X90 C21 O19 SING N N 1 X90 O19 HO19 SING N N 2 X90 C22 C21 SING N N 3 X90 C21 O21 DOUB N N 4 X90 C23 C22 SING N N 5 X90 C22 H22 SING N N 6 X90 C22 H22A SING N N 7 X90 C24 C23 SING N N 8 X90 C23 H23 SING N N 9 X90 C23 H23A SING N N 10 X90 C25 C24 SING N N 11 X90 C24 H24 SING N N 12 X90 C24 H24A SING N N 13 X90 C26 C25 SING N N 14 X90 C25 H25 SING N N 15 X90 C25 H25A SING N N 16 X90 C27 C26 SING N N 17 X90 C26 H26 SING N N 18 X90 C26 H26A SING N N 19 X90 C28 C27 SING N N 20 X90 C27 H27 SING N N 21 X90 C27 H27A SING N N 22 X90 C29 C28 SING N N 23 X90 C28 H28 SING N N 24 X90 C28 H28A SING N N 25 X90 C39 C29 SING N N 26 X90 C29 H29 SING N N 27 X90 C29 H29A SING N N 28 X90 C31 C30 SING N N 29 X90 C30 C39 SING N N 30 X90 C30 H30 SING N N 31 X90 C30 H30A SING N N 32 X90 C32 C31 SING N N 33 X90 C31 H31 SING N N 34 X90 C31 H31A SING N N 35 X90 C33 C32 SING N N 36 X90 C32 H32 SING N N 37 X90 C32 H32A SING N N 38 X90 C34 C33 SING N N 39 X90 C33 H33 SING N N 40 X90 C33 H33A SING N N 41 X90 C35 C34 SING N N 42 X90 C34 H34 SING N N 43 X90 C34 H34A SING N N 44 X90 C36 C35 SING N N 45 X90 C35 H35 SING N N 46 X90 C35 H35A SING N N 47 X90 C36 H36 SING N N 48 X90 C36 H36A SING N N 49 X90 C36 H36B SING N N 50 X90 C39 H39 SING N N 51 X90 C39 H39A SING N N 52 # 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 X90 SMILES ACDLabs 12.01 "O=C(O)CCCCCCCCCCCCCCCC" X90 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCC(O)=O" X90 SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCC(O)=O" X90 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCC(=O)O" X90 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCC(=O)O" X90 InChI InChI 1.03 "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" X90 InChIKey InChI 1.03 KEMQGTRYUADPNZ-UHFFFAOYSA-N # 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 X90 "SYSTEMATIC NAME" ACDLabs 12.01 "heptadecanoic acid" X90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "heptadecanoic 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 X90 "Create component" 2010-09-29 RCSB X90 "Modify descriptor" 2011-06-04 RCSB X90 "Initial release" 2018-06-20 RCSB #