data_ZEZ # _chem_comp.id ZEZ _chem_comp.name "(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CIS-ZEATIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 219.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZEZ _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 3CEF _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 ZEZ C15 C15 C 0 1 N N N 0.498 44.265 6.625 4.735 -1.704 0.020 C15 ZEZ 1 ZEZ C13 C13 C 0 1 N N N 0.459 43.360 5.420 3.684 -0.623 0.034 C13 ZEZ 2 ZEZ C14 C14 C 0 1 N N N 0.793 41.890 5.573 3.872 0.619 -0.798 C14 ZEZ 3 ZEZ O16 O16 O 0 1 N N N 1.959 41.558 4.813 5.138 1.208 -0.495 O16 ZEZ 4 ZEZ C12 C12 C 0 1 N N N 0.122 43.900 4.241 2.609 -0.765 0.768 C12 ZEZ 5 ZEZ C11 C11 C 0 1 N N N 0.038 43.102 2.972 1.480 0.227 0.649 C11 ZEZ 6 ZEZ N10 N10 N 0 1 N N N -1.138 43.561 2.258 0.228 -0.488 0.389 N10 ZEZ 7 ZEZ C1 C1 C 0 1 Y N N -1.937 42.697 1.595 -0.954 0.217 0.242 C1 ZEZ 8 ZEZ C6 C6 C 0 1 Y N N -3.135 43.191 0.864 -2.164 -0.452 -0.008 C6 ZEZ 9 ZEZ N7 N7 N 0 1 Y N N -3.730 44.381 0.637 -2.522 -1.750 -0.159 N7 ZEZ 10 ZEZ C8 C8 C 0 1 Y N N -4.827 44.163 -0.128 -3.802 -1.824 -0.379 C8 ZEZ 11 ZEZ N9 N9 N 0 1 Y N N -4.929 42.837 -0.393 -4.347 -0.574 -0.382 N9 ZEZ 12 ZEZ C5 C5 C 0 1 Y N N -3.887 42.246 0.220 -3.331 0.318 -0.149 C5 ZEZ 13 ZEZ N4 N4 N 0 1 Y N N -3.560 40.930 0.239 -3.249 1.640 -0.042 N4 ZEZ 14 ZEZ C3 C3 C 0 1 Y N N -2.468 40.518 0.909 -2.093 2.224 0.193 C3 ZEZ 15 ZEZ N2 N2 N 0 1 Y N N -1.668 41.369 1.571 -0.971 1.543 0.337 N2 ZEZ 16 ZEZ H15 H15 H 0 1 N N N 0.507 43.656 7.541 5.466 -1.510 0.805 H15 ZEZ 17 ZEZ H15A H15A H 0 0 N N N 1.405 44.886 6.588 4.263 -2.671 0.195 H15A ZEZ 18 ZEZ H15B H15B H 0 0 N N N -0.391 44.913 6.625 5.235 -1.713 -0.948 H15B ZEZ 19 ZEZ H14 H14 H 0 1 N N N 0.981 41.672 6.635 3.835 0.358 -1.855 H14 ZEZ 20 ZEZ H14A H14A H 0 0 N N N -0.054 41.293 5.204 3.077 1.331 -0.572 H14A ZEZ 21 ZEZ HO16 HO16 H 0 0 N N N 1.728 41.484 3.894 5.326 2.014 -0.995 HO16 ZEZ 22 ZEZ H12 H12 H 0 1 N N N -0.099 44.956 4.202 2.531 -1.591 1.459 H12 ZEZ 23 ZEZ H11 H11 H 0 1 N N N 0.940 43.259 2.362 1.391 0.789 1.578 H11 ZEZ 24 ZEZ H11A H11A H 0 0 N N N -0.033 42.026 3.191 1.684 0.913 -0.173 H11A ZEZ 25 ZEZ HN10 HN10 H 0 0 N N N -1.720 43.995 2.946 0.227 -1.456 0.321 HN10 ZEZ 26 ZEZ H8 H8 H 0 1 N N N -5.511 44.924 -0.472 -4.352 -2.740 -0.535 H8 ZEZ 27 ZEZ HN9 HN9 H 0 1 N N N -5.638 42.387 -0.936 -5.281 -0.356 -0.523 HN9 ZEZ 28 ZEZ H3 H3 H 0 1 N N N -2.227 39.465 0.914 -2.061 3.301 0.274 H3 ZEZ 29 # # 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 ZEZ C15 C13 SING N N 1 ZEZ C13 C14 SING N N 2 ZEZ C13 C12 DOUB N N 3 ZEZ C14 O16 SING N N 4 ZEZ C12 C11 SING N N 5 ZEZ C11 N10 SING N Z 6 ZEZ N10 C1 SING N N 7 ZEZ C1 C6 DOUB Y N 8 ZEZ C1 N2 SING Y N 9 ZEZ C6 N7 SING Y N 10 ZEZ C6 C5 SING Y N 11 ZEZ N7 C8 DOUB Y N 12 ZEZ C8 N9 SING Y N 13 ZEZ N9 C5 SING Y N 14 ZEZ C5 N4 DOUB Y N 15 ZEZ N4 C3 SING Y N 16 ZEZ C3 N2 DOUB Y N 17 ZEZ C15 H15 SING N N 18 ZEZ C15 H15A SING N N 19 ZEZ C15 H15B SING N N 20 ZEZ C14 H14 SING N N 21 ZEZ C14 H14A SING N N 22 ZEZ O16 HO16 SING N N 23 ZEZ C12 H12 SING N N 24 ZEZ C11 H11 SING N N 25 ZEZ C11 H11A SING N N 26 ZEZ N10 HN10 SING N N 27 ZEZ C8 H8 SING N N 28 ZEZ N9 HN9 SING N N 29 ZEZ C3 H3 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 ZEZ SMILES ACDLabs 10.04 "n2c1c(ncn1)c(nc2)NC/C=C(/C)CO" ZEZ SMILES_CANONICAL CACTVS 3.341 "C\C(CO)=C\CNc1ncnc2[nH]cnc12" ZEZ SMILES CACTVS 3.341 "CC(CO)=CCNc1ncnc2[nH]cnc12" ZEZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=C/CNc1c2c([nH]cn2)ncn1)/CO" ZEZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCNc1c2c([nH]cn2)ncn1)CO" ZEZ InChI InChI 1.03 "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-" ZEZ InChIKey InChI 1.03 UZKQTCBAMSWPJD-UQCOIBPSSA-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 ZEZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" ZEZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-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 ZEZ "Create component" 2008-03-03 PDBJ ZEZ "Modify aromatic_flag" 2011-06-04 RCSB ZEZ "Modify descriptor" 2011-06-04 RCSB ZEZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZEZ _pdbx_chem_comp_synonyms.name CIS-ZEATIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##