data_PZZ # _chem_comp.id PZZ _chem_comp.name "3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 232.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZZ _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 ? _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 PZZ C2 C2 C 0 1 Y N N 20.075 4.934 9.330 1.120 -1.219 -1.333 C2 PZZ 1 PZZ C3 C3 C 0 1 Y N N 20.345 5.963 10.239 1.840 -0.230 -0.781 C3 PZZ 2 PZZ N1 N1 N 0 1 Y N N 20.924 4.957 8.262 -0.213 -0.922 -1.262 N1 PZZ 3 PZZ C4 C4 C 0 1 Y N N 22.280 7.794 9.991 1.022 2.017 0.324 C4 PZZ 4 PZZ C5 C5 C 0 1 Y N N 23.327 8.220 9.159 -0.093 2.745 0.630 C5 PZZ 5 PZZ C6 C6 C 0 1 Y N N 23.648 7.587 7.952 -1.357 2.269 0.309 C6 PZZ 6 PZZ C7 C7 C 0 1 Y N N 22.931 6.476 7.526 -1.510 1.055 -0.324 C7 PZZ 7 PZZ C8 C8 C 0 1 Y N N 21.512 6.690 9.641 0.890 0.784 -0.318 C8 PZZ 8 PZZ C9 C9 C 0 1 Y N N 21.810 5.976 8.374 -0.389 0.297 -0.646 C9 PZZ 9 PZZ C10 C10 C 0 1 N N N 19.615 6.280 11.537 3.341 -0.173 -0.660 C10 PZZ 10 PZZ N11 N11 N 0 1 N N N 18.706 5.225 12.004 3.738 -0.563 0.699 N11 PZZ 11 PZZ C12 C12 C 0 1 N N N 18.444 4.023 11.223 3.421 -1.975 0.955 C12 PZZ 12 PZZ C13 C13 C 0 1 N N N 18.019 5.370 13.291 5.164 -0.295 0.928 C13 PZZ 13 PZZ C14 C14 C 0 1 N N N 23.293 5.797 6.223 -2.888 0.550 -0.667 C14 PZZ 14 PZZ C15 C15 C 0 1 N N N 24.053 6.785 5.345 -3.381 -0.381 0.443 C15 PZZ 15 PZZ C16 C16 C 0 1 N N N 25.303 6.116 4.786 -4.780 -0.893 0.095 C16 PZZ 16 PZZ O17 O17 O 0 1 N N N 25.299 6.090 3.354 -5.240 -1.763 1.131 O17 PZZ 17 PZZ H2 H2 H 0 1 N N N 19.287 4.207 9.459 1.533 -2.115 -1.773 H2 PZZ 18 PZZ HN1 HN1 H 0 1 N N N 20.896 4.310 7.500 -0.929 -1.486 -1.595 HN1 PZZ 19 PZZ H4 H4 H 0 1 N N N 22.070 8.326 10.907 2.002 2.394 0.577 H4 PZZ 20 PZZ H5 H5 H 0 1 N N N 23.912 9.075 9.464 0.010 3.699 1.127 H5 PZZ 21 PZZ H6 H6 H 0 1 N N N 24.459 7.965 7.348 -2.229 2.856 0.557 H6 PZZ 22 PZZ H101 1H10 H 0 0 N N N 20.373 6.440 12.318 3.790 -0.857 -1.381 H101 PZZ 23 PZZ H102 2H10 H 0 0 N N N 18.992 7.165 11.338 3.684 0.842 -0.861 H102 PZZ 24 PZZ H121 1H12 H 0 0 N N N 18.378 4.285 10.157 3.954 -2.602 0.241 H121 PZZ 25 PZZ H122 2H12 H 0 0 N N N 19.262 3.303 11.373 3.725 -2.237 1.968 H122 PZZ 26 PZZ H123 3H12 H 0 0 N N N 17.494 3.574 11.549 2.348 -2.131 0.846 H123 PZZ 27 PZZ H131 1H13 H 0 0 N N N 18.762 5.406 14.102 5.359 0.770 0.800 H131 PZZ 28 PZZ H132 2H13 H 0 0 N N N 17.432 6.300 13.290 5.432 -0.593 1.942 H132 PZZ 29 PZZ H133 3H13 H 0 0 N N N 17.348 4.512 13.447 5.760 -0.862 0.213 H133 PZZ 30 PZZ H141 1H14 H 0 0 N N N 23.925 4.920 6.426 -3.571 1.394 -0.764 H141 PZZ 31 PZZ H142 2H14 H 0 0 N N N 22.378 5.469 5.708 -2.850 0.003 -1.610 H142 PZZ 32 PZZ H151 1H15 H 0 0 N N N 23.408 7.107 4.514 -2.698 -1.225 0.539 H151 PZZ 33 PZZ H152 2H15 H 0 0 N N N 24.344 7.659 5.946 -3.418 0.166 1.385 H152 PZZ 34 PZZ H161 1H16 H 0 0 N N N 26.185 6.678 5.126 -5.463 -0.049 -0.002 H161 PZZ 35 PZZ H162 2H16 H 0 0 N N N 25.326 5.077 5.147 -4.742 -1.440 -0.848 H162 PZZ 36 PZZ HO17 HO17 H 0 0 N N N 25.298 6.980 3.021 -6.123 -2.126 0.977 HO17 PZZ 37 # 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 PZZ C2 N1 SING Y N 1 PZZ C2 C3 DOUB Y N 2 PZZ C2 H2 SING N N 3 PZZ C3 C8 SING Y N 4 PZZ C3 C10 SING N N 5 PZZ N1 C9 SING Y N 6 PZZ N1 HN1 SING N N 7 PZZ C4 C5 DOUB Y N 8 PZZ C4 C8 SING Y N 9 PZZ C4 H4 SING N N 10 PZZ C5 C6 SING Y N 11 PZZ C5 H5 SING N N 12 PZZ C6 C7 DOUB Y N 13 PZZ C6 H6 SING N N 14 PZZ C7 C14 SING N N 15 PZZ C7 C9 SING Y N 16 PZZ C8 C9 DOUB Y N 17 PZZ C10 N11 SING N N 18 PZZ C10 H101 SING N N 19 PZZ C10 H102 SING N N 20 PZZ N11 C12 SING N N 21 PZZ N11 C13 SING N N 22 PZZ C12 H121 SING N N 23 PZZ C12 H122 SING N N 24 PZZ C12 H123 SING N N 25 PZZ C13 H131 SING N N 26 PZZ C13 H132 SING N N 27 PZZ C13 H133 SING N N 28 PZZ C14 C15 SING N N 29 PZZ C14 H141 SING N N 30 PZZ C14 H142 SING N N 31 PZZ C15 C16 SING N N 32 PZZ C15 H151 SING N N 33 PZZ C15 H152 SING N N 34 PZZ C16 O17 SING N N 35 PZZ C16 H161 SING N N 36 PZZ C16 H162 SING N N 37 PZZ O17 HO17 SING N N 38 # 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 PZZ SMILES ACDLabs 10.04 "OCCCc1cccc2c1ncc2CN(C)C" PZZ SMILES_CANONICAL CACTVS 3.341 "CN(C)Cc1c[nH]c2c(CCCO)cccc12" PZZ SMILES CACTVS 3.341 "CN(C)Cc1c[nH]c2c(CCCO)cccc12" PZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)Cc1c[nH]c2c1cccc2CCCO" PZZ SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)Cc1c[nH]c2c1cccc2CCCO" PZZ InChI InChI 1.03 "InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3" PZZ InChIKey InChI 1.03 KKQDXWHOFSMCSA-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 PZZ "SYSTEMATIC NAME" ACDLabs 10.04 "3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol" PZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3-(dimethylaminomethyl)-1H-indol-7-yl]propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZZ "Create component" 2007-07-05 RCSB PZZ "Modify descriptor" 2011-06-04 RCSB #