data_6PP # _chem_comp.id 6PP _chem_comp.name "3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-21 _chem_comp.pdbx_modified_date 2011-10-07 _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 192.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PP _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 3T7R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6PP CAA CAA C 0 1 N N N 3.782 8.529 29.301 3.397 1.703 0.202 CAA 6PP 1 6PP CAB CAB C 0 1 N N N 3.549 5.468 28.613 3.547 -1.173 -1.500 CAB 6PP 2 6PP OAC OAC O 0 1 N N N 10.883 6.537 26.711 -3.904 -0.824 -0.338 OAC 6PP 3 6PP OAD OAD O 0 1 N N N 8.253 5.926 26.683 -1.572 -1.893 0.667 OAD 6PP 4 6PP CAE CAE C 0 1 N N N 5.685 6.470 27.994 1.556 -0.992 -0.098 CAE 6PP 5 6PP CAF CAF C 0 1 Y N N 9.499 9.085 28.960 -1.732 2.096 -0.389 CAF 6PP 6 6PP CAG CAG C 0 1 Y N N 10.429 8.408 28.174 -2.851 1.300 -0.542 CAG 6PP 7 6PP CAH CAH C 0 1 Y N N 8.144 8.791 28.906 -0.562 1.559 0.116 CAH 6PP 8 6PP CAI CAI C 0 1 N N N 3.697 7.917 27.900 3.504 0.255 0.684 CAI 6PP 9 6PP CAJ CAJ C 0 1 N N N 6.406 7.781 27.677 0.770 -0.357 1.020 CAJ 6PP 10 6PP CAK CAK C 0 1 N N N 4.360 6.536 27.881 2.806 -0.654 -0.295 CAK 6PP 11 6PP CAL CAL C 0 1 Y N N 10.009 7.343 27.383 -2.803 -0.039 -0.189 CAL 6PP 12 6PP CAM CAM C 0 1 Y N N 8.673 6.992 27.418 -1.625 -0.579 0.319 CAM 6PP 13 6PP CAN CAN C 0 1 Y N N 7.715 7.728 28.125 -0.506 0.224 0.470 CAN 6PP 14 6PP HAA HAA H 0 1 N N N 3.302 9.519 29.299 3.901 2.360 0.911 HAA 6PP 15 6PP HAAA HAAA H 0 0 N N N 3.267 7.874 30.019 3.866 1.795 -0.777 HAAA 6PP 16 6PP HAAB HAAB H 0 0 N N N 4.838 8.634 29.592 2.346 1.985 0.130 HAAB 6PP 17 6PP HAB HAB H 0 1 N N N 2.476 5.637 28.438 3.419 -0.479 -2.332 HAB 6PP 18 6PP HABA HABA H 0 0 N N N 3.829 4.473 28.237 4.607 -1.265 -1.264 HABA 6PP 19 6PP HABB HABB H 0 0 N N N 3.758 5.525 29.692 3.150 -2.149 -1.778 HABB 6PP 20 6PP HOAC HOAC H 0 0 N N N 10.399 5.874 26.232 -3.963 -1.258 -1.200 HOAC 6PP 21 6PP HOAD HOAD H 0 0 N N N 7.319 5.805 26.805 -1.299 -2.480 -0.051 HOAD 6PP 22 6PP HAE HAE H 0 1 N N N 6.205 5.569 28.284 1.088 -1.726 -0.738 HAE 6PP 23 6PP HAF HAF H 0 1 N N N 9.842 9.860 29.630 -1.770 3.138 -0.669 HAF 6PP 24 6PP HAG HAG H 0 1 N N N 11.467 8.707 28.179 -3.764 1.721 -0.937 HAG 6PP 25 6PP HAH HAH H 0 1 N N N 7.433 9.382 29.464 0.311 2.185 0.234 HAH 6PP 26 6PP HAI HAI H 0 1 N N N 2.640 7.814 27.614 4.554 -0.027 0.757 HAI 6PP 27 6PP HAIA HAIA H 0 0 N N N 4.213 8.576 27.186 3.034 0.162 1.664 HAIA 6PP 28 6PP HAJ HAJ H 0 1 N N N 6.402 7.943 26.589 0.533 -1.111 1.770 HAJ 6PP 29 6PP HAJA HAJA H 0 0 N N N 5.885 8.611 28.177 1.363 0.436 1.476 HAJA 6PP 30 # 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 6PP CAA CAI SING N N 1 6PP CAB CAK SING N N 2 6PP OAC CAL SING N N 3 6PP OAD CAM SING N N 4 6PP CAE CAJ SING N N 5 6PP CAE CAK DOUB N Z 6 6PP CAF CAG DOUB Y N 7 6PP CAF CAH SING Y N 8 6PP CAG CAL SING Y N 9 6PP CAH CAN DOUB Y N 10 6PP CAI CAK SING N N 11 6PP CAJ CAN SING N N 12 6PP CAL CAM DOUB Y N 13 6PP CAM CAN SING Y N 14 6PP CAA HAA SING N N 15 6PP CAA HAAA SING N N 16 6PP CAA HAAB SING N N 17 6PP CAB HAB SING N N 18 6PP CAB HABA SING N N 19 6PP CAB HABB SING N N 20 6PP OAC HOAC SING N N 21 6PP OAD HOAD SING N N 22 6PP CAE HAE SING N N 23 6PP CAF HAF SING N N 24 6PP CAG HAG SING N N 25 6PP CAH HAH SING N N 26 6PP CAI HAI SING N N 27 6PP CAI HAIA SING N N 28 6PP CAJ HAJ SING N N 29 6PP CAJ HAJA SING N N 30 # 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 6PP SMILES ACDLabs 12.01 "Oc1c(cccc1O)C/C=C(/C)CC" 6PP InChI InChI 1.03 "InChI=1S/C12H16O2/c1-3-9(2)7-8-10-5-4-6-11(13)12(10)14/h4-7,13-14H,3,8H2,1-2H3/b9-7-" 6PP InChIKey InChI 1.03 HZIMMWSOLFBHHZ-CLFYSBASSA-N 6PP SMILES_CANONICAL CACTVS 3.370 "CCC(\C)=C/Cc1cccc(O)c1O" 6PP SMILES CACTVS 3.370 "CCC(C)=CCc1cccc(O)c1O" 6PP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC/C(=C\Cc1cccc(c1O)O)/C" 6PP SMILES "OpenEye OEToolkits" 1.7.2 "CCC(=CCc1cccc(c1O)O)C" # 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 6PP "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol" 6PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[(Z)-3-methylpent-2-enyl]benzene-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PP "Create component" 2011-09-21 PDBJ #