data_ZEA # _chem_comp.id ZEA _chem_comp.name "(2E)-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 TRANS-ZEATIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-23 _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 ZEA _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 1W1R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 ZEA O16 O16 O 0 1 N N N 68.340 33.225 18.976 4.821 1.646 -0.569 O16 ZEA 1 ZEA C14 C14 C 0 1 N N N 67.824 33.488 20.277 4.963 0.547 0.334 C14 ZEA 2 ZEA C13 C13 C 0 1 N N N 68.865 34.186 21.125 3.725 -0.311 0.278 C13 ZEA 3 ZEA C15 C15 C 0 1 N N N 68.422 35.267 22.073 3.622 -1.542 1.141 C15 ZEA 4 ZEA C12 C12 C 0 1 N N N 70.157 33.819 21.012 2.738 0.014 -0.520 C12 ZEA 5 ZEA C11 C11 C 0 1 N N N 71.302 34.415 21.803 1.452 -0.771 -0.486 C11 ZEA 6 ZEA N10 N10 N 0 1 N N N 72.549 33.774 21.418 0.328 0.142 -0.265 N10 ZEA 7 ZEA C6 C6 C 0 1 Y N N 73.784 34.081 21.893 -0.962 -0.352 -0.195 C6 ZEA 8 ZEA C5 C5 C 0 1 Y N N 74.071 35.185 22.861 -2.052 0.510 0.016 C5 ZEA 9 ZEA N9 N9 N 0 1 Y N N 73.296 36.109 23.550 -2.190 1.846 0.191 N9 ZEA 10 ZEA C4 C4 C 0 1 Y N N 75.358 35.376 23.201 -3.339 -0.051 0.077 C4 ZEA 11 ZEA N7 N7 N 0 1 Y N N 75.519 36.406 24.109 -4.199 0.997 0.288 N7 ZEA 12 ZEA C8 C8 C 0 1 Y N N 74.217 36.826 24.291 -3.449 2.134 0.350 C8 ZEA 13 ZEA N3 N3 N 0 1 Y N N 76.362 34.626 22.693 -3.478 -1.365 -0.067 N3 ZEA 14 ZEA C2 C2 C 0 1 Y N N 76.094 33.645 21.813 -2.428 -2.134 -0.264 C2 ZEA 15 ZEA N1 N1 N 0 1 Y N N 74.838 33.379 21.414 -1.201 -1.652 -0.333 N1 ZEA 16 ZEA H16 H16 H 0 1 N N N 67.687 32.787 18.444 5.582 2.242 -0.585 H16 ZEA 17 ZEA H141 1H14 H 0 0 N N N 67.441 32.562 20.767 5.830 -0.048 0.048 H141 ZEA 18 ZEA H142 2H14 H 0 0 N N N 66.868 34.061 20.237 5.098 0.924 1.347 H142 ZEA 19 ZEA H151 1H15 H 0 0 N N N 69.189 35.781 22.698 4.565 -1.698 1.665 H151 ZEA 20 ZEA H152 2H15 H 0 0 N N N 67.629 34.857 22.741 2.820 -1.410 1.868 H152 ZEA 21 ZEA H153 3H15 H 0 0 N N N 67.849 36.034 21.502 3.407 -2.408 0.515 H153 ZEA 22 ZEA H12 H12 H 0 1 N N N 70.399 33.023 20.288 2.847 0.843 -1.203 H12 ZEA 23 ZEA H111 1H11 H 0 0 N N N 71.125 34.363 22.903 1.317 -1.290 -1.435 H111 ZEA 24 ZEA H112 2H11 H 0 0 N N N 71.351 35.524 21.701 1.493 -1.500 0.324 H112 ZEA 25 ZEA H10 H10 H 0 1 N N N 72.491 33.025 20.728 0.489 1.094 -0.167 H10 ZEA 26 ZEA H7 H7 H 0 1 N N N 76.376 36.762 24.533 -5.163 0.940 0.377 H7 ZEA 27 ZEA H8 H8 H 0 1 N N N 73.938 37.655 24.963 -3.842 3.127 0.509 H8 ZEA 28 ZEA H2 H2 H 0 1 N N N 76.925 33.044 21.409 -2.576 -3.197 -0.377 H2 ZEA 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 ZEA O16 C14 SING N N 1 ZEA O16 H16 SING N N 2 ZEA C14 C13 SING N N 3 ZEA C14 H141 SING N N 4 ZEA C14 H142 SING N N 5 ZEA C13 C15 SING N N 6 ZEA C13 C12 DOUB N E 7 ZEA C15 H151 SING N N 8 ZEA C15 H152 SING N N 9 ZEA C15 H153 SING N N 10 ZEA C12 C11 SING N N 11 ZEA C12 H12 SING N N 12 ZEA C11 N10 SING N N 13 ZEA C11 H111 SING N N 14 ZEA C11 H112 SING N N 15 ZEA N10 C6 SING N N 16 ZEA N10 H10 SING N N 17 ZEA C6 C5 DOUB Y N 18 ZEA C6 N1 SING Y N 19 ZEA C5 N9 SING Y N 20 ZEA C5 C4 SING Y N 21 ZEA N9 C8 DOUB Y N 22 ZEA C4 N7 SING Y N 23 ZEA C4 N3 DOUB Y N 24 ZEA N7 C8 SING Y N 25 ZEA N7 H7 SING N N 26 ZEA C8 H8 SING N N 27 ZEA N3 C2 SING Y N 28 ZEA C2 N1 DOUB Y N 29 ZEA C2 H2 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 ZEA SMILES ACDLabs 10.04 "n2c1c(ncn1)c(nc2)NC\C=C(/C)CO" ZEA 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+" ZEA InChIKey InChI 1.03 UZKQTCBAMSWPJD-FARCUNLSSA-N ZEA SMILES_CANONICAL CACTVS 3.385 "CC(/CO)=C\CNc1ncnc2[nH]cnc12" ZEA SMILES CACTVS 3.385 "CC(CO)=CCNc1ncnc2[nH]cnc12" ZEA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C/C(=C\CNc1c2c([nH]cn2)ncn1)/CO" ZEA SMILES "OpenEye OEToolkits" 1.7.5 "CC(=CCNc1c2c([nH]cn2)ncn1)CO" # # 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 ZEA "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" ZEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-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 ZEA "Create component" 2004-06-23 EBI ZEA "Modify descriptor" 2011-06-04 RCSB ZEA "Modify descriptor" 2012-01-05 RCSB ZEA "Modify coordinates" 2012-01-05 RCSB ZEA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZEA _pdbx_chem_comp_synonyms.name TRANS-ZEATIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##