data_ZYU
#

_chem_comp.id                                   ZYU
_chem_comp.name                                 6-MORPHOLIN-4-YL-9H-PURINE
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-(9H-PURIN-6-YL)MORPHOLINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-03
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       205.217
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZYU
_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       2WMU
_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
ZYU  CAO   CAO   C  0  1  N  N  N  14.536  -3.319   9.033  -2.102  -1.168  -0.299  CAO   ZYU   1  
ZYU  CAN   CAN   C  0  1  N  N  N  14.377  -4.829   8.991  -3.504  -0.627  -0.592  CAN   ZYU   2  
ZYU  OAL   OAL   O  0  1  N  N  N  13.339  -5.346   9.841  -3.817   0.405   0.347  OAL   ZYU   3  
ZYU  CAK   CAK   C  0  1  N  N  N  12.142  -4.729   9.333  -2.896   1.499   0.329  CAK   ZYU   4  
ZYU  CAP   CAP   C  0  1  N  N  N  12.156  -3.209   9.402  -1.488   0.979   0.631  CAP   ZYU   5  
ZYU  C6    C6    C  0  1  Y  N  N  13.172  -1.605   7.792   0.154  -0.520  -0.138  C6    ZYU   6  
ZYU  N1    N1    N  0  1  Y  N  N  14.245  -1.008   7.269   0.391  -1.811   0.069  N1    ZYU   7  
ZYU  C2    C2    C  0  1  Y  N  N  14.099   0.054   6.503   1.618  -2.259   0.263  C2    ZYU   8  
ZYU  N3    N3    N  0  1  Y  N  N  12.916   0.584   6.273   2.668  -1.464   0.263  N3    ZYU   9  
ZYU  C4    C4    C  0  1  Y  N  N  11.814   0.053   6.801   2.529  -0.157   0.065  C4    ZYU  10  
ZYU  C5    C5    C  0  1  Y  N  N  11.924  -1.059   7.590   1.242   0.368  -0.146  C5    ZYU  11  
ZYU  N7    N7    N  0  1  Y  N  N  10.710  -1.391   7.990   1.381   1.704  -0.319  N7    ZYU  12  
ZYU  C8    C8    C  0  1  Y  N  N   9.856  -0.522   7.473   2.639   2.025  -0.229  C8    ZYU  13  
ZYU  N9    N9    N  0  1  Y  N  N  10.528   0.362   6.747   3.388   0.911   0.007  N9    ZYU  14  
ZYU  N6    N6    N  0  1  N  N  N  13.283  -2.698   8.627  -1.135  -0.062  -0.345  N6    ZYU  15  
ZYU  HAO1  HAO1  H  0  0  N  N  N  14.791  -3.003  10.055  -2.087  -1.623   0.692  HAO1  ZYU  16  
ZYU  HAO2  HAO2  H  0  0  N  N  N  15.341  -3.012   8.349  -1.837  -1.915  -1.047  HAO2  ZYU  17  
ZYU  HAN1  HAN1  H  0  0  N  N  N  14.136  -5.113   7.956  -3.533  -0.221  -1.603  HAN1  ZYU  18  
ZYU  HAN2  HAN2  H  0  0  N  N  N  15.323  -5.255   9.356  -4.232  -1.434  -0.502  HAN2  ZYU  19  
ZYU  HAK1  HAK1  H  0  0  N  N  N  12.030  -5.021   8.278  -2.908   1.967  -0.655  HAK1  ZYU  20  
ZYU  HAK2  HAK2  H  0  0  N  N  N  11.309  -5.073   9.965  -3.184   2.230   1.084  HAK2  ZYU  21  
ZYU  HAP1  HAP1  H  0  0  N  N  N  11.217  -2.814   8.988  -0.775   1.800   0.562  HAP1  ZYU  22  
ZYU  HAP2  HAP2  H  0  0  N  N  N  12.256  -2.890  10.450  -1.464   0.559   1.636  HAP2  ZYU  23  
ZYU  H2    H2    H  0  1  N  N  N  14.972   0.501   6.052   1.766  -3.316   0.427  H2    ZYU  24  
ZYU  H9    H9    H  0  1  N  N  N  10.131   1.130   6.245   4.351   0.879   0.114  H9    ZYU  25  
ZYU  H8    H8    H  0  1  N  N  N   8.786  -0.531   7.619   3.032   3.026  -0.328  H8    ZYU  26  
#   #
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
ZYU  CAO  CAN   SING  N  N   1  
ZYU  CAO  N6    SING  N  N   2  
ZYU  CAN  OAL   SING  N  N   3  
ZYU  OAL  CAK   SING  N  N   4  
ZYU  CAK  CAP   SING  N  N   5  
ZYU  CAP  N6    SING  N  N   6  
ZYU  C6   N1    SING  Y  N   7  
ZYU  C6   C5    DOUB  Y  N   8  
ZYU  C6   N6    SING  N  N   9  
ZYU  N1   C2    DOUB  Y  N  10  
ZYU  C2   N3    SING  Y  N  11  
ZYU  N3   C4    DOUB  Y  N  12  
ZYU  C4   C5    SING  Y  N  13  
ZYU  C4   N9    SING  Y  N  14  
ZYU  C5   N7    SING  Y  N  15  
ZYU  N7   C8    DOUB  Y  N  16  
ZYU  C8   N9    SING  Y  N  17  
ZYU  CAO  HAO1  SING  N  N  18  
ZYU  CAO  HAO2  SING  N  N  19  
ZYU  CAN  HAN1  SING  N  N  20  
ZYU  CAN  HAN2  SING  N  N  21  
ZYU  CAK  HAK1  SING  N  N  22  
ZYU  CAK  HAK2  SING  N  N  23  
ZYU  CAP  HAP1  SING  N  N  24  
ZYU  CAP  HAP2  SING  N  N  25  
ZYU  C2   H2    SING  N  N  26  
ZYU  N9   H9    SING  N  N  27  
ZYU  C8   H8    SING  N  N  28  
#   #
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
ZYU  SMILES            ACDLabs               10.04  "n2cnc1c(ncn1)c2N3CCOCC3"  
ZYU  SMILES_CANONICAL  CACTVS                3.352  "C1CN(CCO1)c2ncnc3[nH]cnc23"  
ZYU  SMILES            CACTVS                3.352  "C1CN(CCO1)c2ncnc3[nH]cnc23"  
ZYU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "c1[nH]c2c(n1)c(ncn2)N3CCOCC3"  
ZYU  SMILES            "OpenEye OEToolkits"  1.6.1  "c1[nH]c2c(n1)c(ncn2)N3CCOCC3"  
ZYU  InChI             InChI                 1.03   "InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)"  
ZYU  InChIKey          InChI                 1.03   MEOMXKNIFWDDGZ-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
ZYU  "SYSTEMATIC NAME"  ACDLabs               10.04  6-morpholin-4-yl-9H-purine  
ZYU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  6-morpholin-4-yl-9H-purine  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZYU  "Create component"      2009-07-03  EBI   
ZYU  "Modify aromatic_flag"  2011-06-04  RCSB  
ZYU  "Modify descriptor"     2011-06-04  RCSB  
ZYU  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ZYU
_pdbx_chem_comp_synonyms.name        "4-(9H-PURIN-6-YL)MORPHOLINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
