data_JAA # _chem_comp.id JAA _chem_comp.name "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-28 _chem_comp.pdbx_modified_date 2016-10-28 _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 210.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JAA _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 5DUZ _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 JAA O01 O1 O 0 1 N N N 3.853 22.489 -51.121 1.108 3.001 0.430 O01 JAA 1 JAA O02 O2 O 0 1 N N N 8.568 27.633 -50.447 -3.387 -0.979 -0.978 O02 JAA 2 JAA O03 O3 O 0 1 N N N 6.497 27.981 -50.048 -3.630 -2.426 0.674 O03 JAA 3 JAA C04 C1 C 0 1 N N R 5.957 25.284 -50.571 -1.163 0.245 -0.214 C04 JAA 4 JAA C05 C2 C 0 1 N N R 5.723 23.639 -50.529 0.192 0.750 0.324 C05 JAA 5 JAA C06 C3 C 0 1 N N N 5.532 25.603 -51.687 -2.076 1.496 -0.142 C06 JAA 6 JAA C07 C4 C 0 1 N N N 4.140 24.916 -51.634 -1.103 2.638 -0.527 C07 JAA 7 JAA C08 C5 C 0 1 N N N 4.534 23.470 -51.054 0.212 2.251 0.125 C08 JAA 8 JAA C09 C6 C 0 1 N N N 5.959 23.647 -49.060 1.338 0.104 -0.458 C09 JAA 9 JAA C10 C7 C 0 1 N N N 7.334 25.757 -50.522 -1.712 -0.872 0.676 C10 JAA 10 JAA C11 C8 C 0 1 N N N 5.284 22.525 -48.353 2.654 0.508 0.154 C11 JAA 11 JAA C12 C9 C 0 1 N N N 7.432 27.218 -50.319 -2.971 -1.429 0.063 C12 JAA 12 JAA C13 C10 C 0 1 N N N 4.979 22.818 -47.113 3.529 -0.408 0.488 C13 JAA 13 JAA C14 C11 C 0 1 N N N 5.093 24.266 -46.839 3.295 -1.848 0.111 C14 JAA 14 JAA C15 C12 C 0 1 N N N 4.672 24.716 -45.577 4.514 -2.382 -0.644 C15 JAA 15 JAA H1 H1 H 0 1 N N N 6.825 28.869 -49.970 -4.433 -2.750 0.243 H1 JAA 16 JAA H2 H2 H 0 1 N N N 5.382 25.718 -49.740 -1.063 -0.100 -1.242 H2 JAA 17 JAA H3 H3 H 0 1 N N N 6.541 23.141 -51.070 0.285 0.512 1.383 H3 JAA 18 JAA H4 H4 H 0 1 N N N 6.159 25.200 -52.496 -2.892 1.422 -0.862 H4 JAA 19 JAA H5 H5 H 0 1 N N N 5.448 26.694 -51.798 -2.461 1.638 0.868 H5 JAA 20 JAA H6 H6 H 0 1 N N N 3.452 25.448 -50.960 -0.990 2.693 -1.610 H6 JAA 21 JAA H7 H7 H 0 1 N N N 3.688 24.841 -52.634 -1.459 3.590 -0.132 H7 JAA 22 JAA H8 H8 H 0 1 N N N 7.042 23.574 -48.879 1.237 -0.981 -0.421 H8 JAA 23 JAA H9 H9 H 0 1 N N N 5.582 24.596 -48.650 1.302 0.436 -1.496 H9 JAA 24 JAA H10 H10 H 0 1 N N N 7.850 25.252 -49.692 -0.969 -1.665 0.763 H10 JAA 25 JAA H11 H11 H 0 1 N N N 7.828 25.500 -51.471 -1.935 -0.473 1.665 H11 JAA 26 JAA H12 H12 H 0 1 N N N 5.069 21.572 -48.813 2.876 1.552 0.316 H12 JAA 27 JAA H14 H14 H 0 1 N N N 4.679 22.087 -46.377 4.418 -0.131 1.035 H14 JAA 28 JAA H16 H16 H 0 1 N N N 6.152 24.542 -46.952 3.139 -2.439 1.013 H16 JAA 29 JAA H17 H17 H 0 1 N N N 4.494 24.794 -47.595 2.413 -1.918 -0.526 H17 JAA 30 JAA H18 H18 H 0 1 N N N 4.812 25.805 -45.510 4.669 -1.791 -1.547 H18 JAA 31 JAA H19 H19 H 0 1 N N N 3.608 24.474 -45.438 5.395 -2.312 -0.007 H19 JAA 32 JAA H20 H20 H 0 1 N N N 5.266 24.221 -44.795 4.344 -3.424 -0.917 H20 JAA 33 # 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 JAA C06 C07 SING N N 1 JAA C06 C04 SING N N 2 JAA C07 C08 SING N N 3 JAA O01 C08 DOUB N N 4 JAA C08 C05 SING N N 5 JAA C04 C05 SING N N 6 JAA C04 C10 SING N N 7 JAA C05 C09 SING N N 8 JAA C10 C12 SING N N 9 JAA O02 C12 DOUB N N 10 JAA C12 O03 SING N N 11 JAA C09 C11 SING N N 12 JAA C11 C13 DOUB N Z 13 JAA C13 C14 SING N N 14 JAA C14 C15 SING N N 15 JAA O03 H1 SING N N 16 JAA C04 H2 SING N N 17 JAA C05 H3 SING N N 18 JAA C06 H4 SING N N 19 JAA C06 H5 SING N N 20 JAA C07 H6 SING N N 21 JAA C07 H7 SING N N 22 JAA C09 H8 SING N N 23 JAA C09 H9 SING N N 24 JAA C10 H10 SING N N 25 JAA C10 H11 SING N N 26 JAA C11 H12 SING N N 27 JAA C13 H14 SING N N 28 JAA C14 H16 SING N N 29 JAA C14 H17 SING N N 30 JAA C15 H18 SING N N 31 JAA C15 H19 SING N N 32 JAA C15 H20 SING N N 33 # 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 JAA SMILES ACDLabs 12.01 "O=C1C(C(CC(=O)O)CC1)C\C=C/CC" JAA InChI InChI 1.03 "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1" JAA InChIKey InChI 1.03 ZNJFBWYDHIGLCU-HWKXXFMVSA-N JAA SMILES_CANONICAL CACTVS 3.385 "CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" JAA SMILES CACTVS 3.385 "CCC=CC[CH]1[CH](CCC1=O)CC(O)=O" JAA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O" JAA SMILES "OpenEye OEToolkits" 1.9.2 "CCC=CCC1C(CCC1=O)CC(=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 JAA "SYSTEMATIC NAME" ACDLabs 12.01 "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" JAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(1R,2R)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic 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 JAA "Create component" 2015-09-28 RCSB JAA "Initial release" 2016-11-02 RCSB #