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        ?
##
