data_OYP # _chem_comp.id OYP _chem_comp.name "3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-08 _chem_comp.pdbx_modified_date 2012-04-13 _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 358.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYP _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 3RDE _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 OYP C1 C1 C 0 1 Y N N -13.477 -41.873 -46.049 -5.033 1.685 0.570 C1 OYP 1 OYP O1 O1 O 0 1 N N N -14.685 -44.919 -48.278 -5.892 -5.143 0.963 O1 OYP 2 OYP C2 C2 C 0 1 Y N N -14.326 -41.007 -45.369 -4.322 1.954 -0.585 C2 OYP 3 OYP O2 O2 O 0 1 N N N -16.889 -44.644 -48.300 -7.623 -4.070 0.105 O2 OYP 4 OYP C3 C3 C 0 1 Y N N -15.421 -41.509 -44.685 -4.336 1.051 -1.631 C3 OYP 5 OYP O3 O3 O 0 1 N N N -13.548 -39.150 -44.295 -2.204 3.017 -0.220 O3 OYP 6 OYP C4 C4 C 0 1 Y N N -15.629 -42.894 -44.710 -5.062 -0.121 -1.523 C4 OYP 7 OYP C5 C5 C 0 1 Y N N -14.786 -43.753 -45.395 -5.773 -0.390 -0.369 C5 OYP 8 OYP C6 C6 C 0 1 Y N N -13.722 -43.246 -46.095 -5.754 0.511 0.680 C6 OYP 9 OYP C7 C7 C 0 1 N N N -14.993 -45.248 -45.391 -6.564 -1.667 -0.252 C7 OYP 10 OYP C8 C8 C 0 1 N N N -16.060 -45.627 -46.364 -5.678 -2.763 0.345 C8 OYP 11 OYP C9 C9 C 0 1 N N N -15.893 -45.032 -47.716 -6.469 -4.040 0.462 C9 OYP 12 OYP C10 C10 C 0 1 N N N -13.968 -39.579 -45.486 -3.532 3.232 -0.703 C10 OYP 13 OYP C11 C11 C 0 1 N N N -13.343 -37.751 -44.114 -1.367 4.173 -0.288 C11 OYP 14 OYP C12 C12 C 0 1 N N N -11.916 -37.500 -43.825 -0.030 3.841 0.232 C12 OYP 15 OYP C13 C13 C 0 1 N N N -10.759 -37.271 -43.752 1.036 3.577 0.646 C13 OYP 16 OYP C14 C14 C 0 1 N N N -9.347 -36.936 -43.513 2.373 3.246 1.165 C14 OYP 17 OYP C15 C15 C 0 1 N N N -8.371 -38.097 -43.626 2.984 2.124 0.323 C15 OYP 18 OYP C16 C16 C 0 1 N N N -8.481 -38.873 -44.883 4.373 1.779 0.863 C16 OYP 19 OYP C17 C17 C 0 1 N N N -7.636 -40.171 -45.000 4.984 0.657 0.021 C17 OYP 20 OYP C18 C18 C 0 1 N N N -7.623 -40.779 -46.383 6.373 0.312 0.561 C18 OYP 21 OYP C19 C19 C 0 1 N N N -6.648 -41.965 -46.528 6.984 -0.810 -0.282 C19 OYP 22 OYP C20 C20 C 0 1 N N N -6.999 -42.729 -47.827 8.373 -1.154 0.258 C20 OYP 23 OYP C21 C21 C 0 1 N N N -6.164 -43.959 -48.174 8.984 -2.276 -0.584 C21 OYP 24 OYP C22 C22 C 0 1 N N N -6.102 -44.951 -47.001 10.373 -2.621 -0.044 C22 OYP 25 OYP C23 C23 C 0 1 N N N -5.384 -46.263 -47.401 10.984 -3.743 -0.886 C23 OYP 26 OYP H1 H1 H 0 1 N N N -12.609 -41.474 -46.553 -5.022 2.391 1.387 H1 OYP 27 OYP HO1 HO1 H 0 1 N N N -14.770 -44.516 -49.134 -6.439 -5.938 1.018 HO1 OYP 28 OYP H3 H3 H 0 1 N N N -16.092 -40.854 -44.150 -3.781 1.261 -2.533 H3 OYP 29 OYP H4 H4 H 0 1 N N N -16.474 -43.305 -44.178 -5.073 -0.826 -2.341 H4 OYP 30 OYP H6 H6 H 0 1 N N N -13.084 -43.898 -46.673 -6.310 0.301 1.582 H6 OYP 31 OYP H7 H7 H 0 1 N N N -14.053 -45.744 -45.674 -7.425 -1.503 0.397 H7 OYP 32 OYP H7A H7A H 0 1 N N N -15.293 -45.569 -44.382 -6.907 -1.974 -1.240 H7A OYP 33 OYP H8 H8 H 0 1 N N N -16.046 -46.722 -46.472 -4.817 -2.927 -0.304 H8 OYP 34 OYP H8A H8A H 0 1 N N N -17.024 -45.283 -45.960 -5.335 -2.455 1.333 H8A OYP 35 OYP H10 H10 H 0 1 N N N -13.168 -39.455 -46.230 -3.493 3.540 -1.747 H10 OYP 36 OYP H10A H10A H 0 0 N N N -14.847 -38.999 -45.802 -4.012 4.012 -0.111 H10A OYP 37 OYP H11 H11 H 0 1 N N N -13.632 -37.215 -45.030 -1.283 4.501 -1.324 H11 OYP 38 OYP H11A H11A H 0 0 N N N -13.957 -37.395 -43.273 -1.802 4.972 0.312 H11A OYP 39 OYP H14 H14 H 0 1 N N N -9.054 -36.183 -44.260 3.012 4.127 1.113 H14 OYP 40 OYP H14A H14A H 0 0 N N N -9.270 -36.537 -42.491 2.290 2.918 2.201 H14A OYP 41 OYP H15 H15 H 0 1 N N N -7.352 -37.686 -43.572 2.345 1.242 0.375 H15 OYP 42 OYP H15A H15A H 0 0 N N N -8.566 -38.783 -42.789 3.068 2.451 -0.713 H15A OYP 43 OYP H16 H16 H 0 1 N N N -9.536 -39.168 -44.985 5.012 2.661 0.811 H16 OYP 44 OYP H16A H16A H 0 0 N N N -8.160 -38.208 -45.698 4.290 1.451 1.899 H16A OYP 45 OYP H17 H17 H 0 1 N N N -6.599 -39.925 -44.728 4.345 -0.225 0.072 H17 OYP 46 OYP H17A H17A H 0 0 N N N -8.059 -40.914 -44.308 5.068 0.985 -1.015 H17A OYP 47 OYP H18 H18 H 0 1 N N N -8.637 -41.141 -46.607 7.012 1.194 0.509 H18 OYP 48 OYP H18A H18A H 0 0 N N N -7.320 -39.999 -47.097 6.290 -0.015 1.597 H18A OYP 49 OYP H19 H19 H 0 1 N N N -5.614 -41.594 -46.581 6.345 -1.691 -0.230 H19 OYP 50 OYP H19A H19A H 0 0 N N N -6.745 -42.636 -45.662 7.068 -0.482 -1.318 H19A OYP 51 OYP H20 H20 H 0 1 N N N -8.040 -43.069 -47.725 9.012 -0.272 0.206 H20 OYP 52 OYP H20A H20A H 0 0 N N N -6.878 -42.018 -48.657 8.290 -1.482 1.294 H20A OYP 53 OYP H21 H21 H 0 1 N N N -6.619 -44.463 -49.040 8.345 -3.158 -0.532 H21 OYP 54 OYP H21A H21A H 0 0 N N N -5.141 -43.635 -48.418 9.068 -1.949 -1.620 H21A OYP 55 OYP H22 H22 H 0 1 N N N -5.550 -44.484 -46.172 11.012 -1.739 -0.096 H22 OYP 56 OYP H22A H22A H 0 0 N N N -7.128 -45.191 -46.686 10.290 -2.948 0.992 H22A OYP 57 OYP H23 H23 H 0 1 N N N -5.359 -46.946 -46.539 10.345 -4.624 -0.834 H23 OYP 58 OYP H23A H23A H 0 0 N N N -5.927 -46.740 -48.230 11.068 -3.415 -1.922 H23A OYP 59 OYP H23B H23B H 0 0 N N N -4.356 -46.036 -47.718 11.974 -3.988 -0.502 H23B OYP 60 # 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 OYP C6 C1 DOUB Y N 1 OYP C1 C2 SING Y N 2 OYP C1 H1 SING N N 3 OYP O1 C9 SING N N 4 OYP O1 HO1 SING N N 5 OYP C10 C2 SING N N 6 OYP C2 C3 DOUB Y N 7 OYP O2 C9 DOUB N N 8 OYP C4 C3 SING Y N 9 OYP C3 H3 SING N N 10 OYP C10 O3 SING N N 11 OYP O3 C11 SING N N 12 OYP C5 C4 DOUB Y N 13 OYP C4 H4 SING N N 14 OYP C6 C5 SING Y N 15 OYP C5 C7 SING N N 16 OYP C6 H6 SING N N 17 OYP C8 C7 SING N N 18 OYP C7 H7 SING N N 19 OYP C7 H7A SING N N 20 OYP C9 C8 SING N N 21 OYP C8 H8 SING N N 22 OYP C8 H8A SING N N 23 OYP C10 H10 SING N N 24 OYP C10 H10A SING N N 25 OYP C11 C12 SING N N 26 OYP C11 H11 SING N N 27 OYP C11 H11A SING N N 28 OYP C12 C13 TRIP N N 29 OYP C13 C14 SING N N 30 OYP C15 C14 SING N N 31 OYP C14 H14 SING N N 32 OYP C14 H14A SING N N 33 OYP C16 C15 SING N N 34 OYP C15 H15 SING N N 35 OYP C15 H15A SING N N 36 OYP C17 C16 SING N N 37 OYP C16 H16 SING N N 38 OYP C16 H16A SING N N 39 OYP C18 C17 SING N N 40 OYP C17 H17 SING N N 41 OYP C17 H17A SING N N 42 OYP C19 C18 SING N N 43 OYP C18 H18 SING N N 44 OYP C18 H18A SING N N 45 OYP C20 C19 SING N N 46 OYP C19 H19 SING N N 47 OYP C19 H19A SING N N 48 OYP C21 C20 SING N N 49 OYP C20 H20 SING N N 50 OYP C20 H20A SING N N 51 OYP C21 C22 SING N N 52 OYP C21 H21 SING N N 53 OYP C21 H21A SING N N 54 OYP C23 C22 SING N N 55 OYP C22 H22 SING N N 56 OYP C22 H22A SING N N 57 OYP C23 H23 SING N N 58 OYP C23 H23A SING N N 59 OYP C23 H23B SING N N 60 # 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 OYP SMILES ACDLabs 12.01 "O=C(O)CCc1ccc(cc1)COCC#CCCCCCCCCCC" OYP SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCC#CCOCc1ccc(CCC(O)=O)cc1" OYP SMILES CACTVS 3.370 "CCCCCCCCCCC#CCOCc1ccc(CCC(O)=O)cc1" OYP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCC#CCOCc1ccc(cc1)CCC(=O)O" OYP SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCC#CCOCc1ccc(cc1)CCC(=O)O" OYP InChI InChI 1.03 "InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h13-16H,2-10,17-20H2,1H3,(H,24,25)" OYP InChIKey InChI 1.03 RYRHYCDBTFUGMI-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 OYP "SYSTEMATIC NAME" ACDLabs 12.01 "3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid" OYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[4-(tridec-2-ynoxymethyl)phenyl]propanoic 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 OYP "Create component" 2011-04-08 RCSB OYP "Modify aromatic_flag" 2011-06-04 RCSB OYP "Modify descriptor" 2011-06-04 RCSB #