data_AZU
#

_chem_comp.id                                   AZU
_chem_comp.name                                 "2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 N3 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-11-11
_chem_comp.pdbx_modified_date                   2020-05-27
_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                       273.309
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AZU
_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       5EP2
_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
AZU  C01  C1   C  0  1  N  N  N  -2.155  49.683  39.970   6.583   0.235  -0.000  C01  AZU   1  
AZU  C02  C2   C  0  1  N  N  N  -1.742  50.838  39.113   5.241  -0.500  -0.001  C02  AZU   2  
AZU  C03  C3   C  0  1  N  N  N  -2.741  51.930  39.192   5.141  -1.377  -1.250  C03  AZU   3  
AZU  C04  C4   C  0  1  N  N  N  -1.644  50.383  37.692   5.141  -1.379   1.248  C04  AZU   4  
AZU  C05  C5   C  0  1  N  N  N  -0.413  51.366  39.519   4.101   0.520   0.000  C05  AZU   5  
AZU  O06  O1   O  0  1  N  N  N   0.188  52.341  38.740   2.828  -0.178  -0.000  O06  AZU   6  
AZU  C07  C6   C  0  1  N  N  N   1.362  52.885  39.197   1.719   0.578   0.000  C07  AZU   7  
AZU  O08  O2   O  0  1  N  N  N   1.708  52.555  40.344   1.809   1.783   0.001  O08  AZU   8  
AZU  C09  C7   C  0  1  N  N  N   1.892  54.109  38.501   0.361  -0.075  -0.000  C09  AZU   9  
AZU  S10  S1   S  0  1  N  N  N   2.545  55.502  39.378  -0.926   1.203   0.001  S10  AZU  10  
AZU  C11  C8   C  0  1  N  N  N   1.164  56.190  40.164  -2.417   0.265  -0.000  C11  AZU  11  
AZU  N12  N1   N  0  1  N  N  N  -0.029  55.667  39.875  -2.380  -1.043   0.004  N12  AZU  12  
AZU  N13  N2   N  0  1  N  N  N  -1.129  56.144  40.537  -3.574  -1.774   0.004  N13  AZU  13  
AZU  C14  C9   C  0  1  N  N  N  -0.971  57.165  41.452  -4.766  -1.151  -0.001  C14  AZU  14  
AZU  O15  O3   O  0  1  N  N  N  -1.984  57.571  41.971  -5.786  -1.814  -0.002  O15  AZU  15  
AZU  N16  N3   N  0  1  N  N  N   0.233  57.704  41.699  -4.849   0.192  -0.006  N16  AZU  16  
AZU  C17  C10  C  0  1  N  N  N   1.328  57.243  41.044  -3.726   0.939   0.000  C17  AZU  17  
AZU  O18  O4   O  0  1  N  N  N   2.436  57.743  41.206  -3.793   2.154   0.001  O18  AZU  18  
AZU  H1   H1   H  0  1  N  N  N  -2.229  50.011  41.017   6.655   0.861  -0.890  H1   AZU  19  
AZU  H2   H2   H  0  1  N  N  N  -3.133  49.308  39.633   6.655   0.859   0.890  H2   AZU  20  
AZU  H3   H3   H  0  1  N  N  N  -1.407  48.881  39.889   7.396  -0.492  -0.001  H3   AZU  21  
AZU  H4   H4   H  0  1  N  N  N  -2.825  52.276  40.233   5.212  -0.751  -2.140  H4   AZU  22  
AZU  H5   H5   H  0  1  N  N  N  -2.422  52.766  38.552   5.953  -2.104  -1.251  H5   AZU  23  
AZU  H6   H6   H  0  1  N  N  N  -3.718  51.558  38.849   4.185  -1.901  -1.251  H6   AZU  24  
AZU  H7   H7   H  0  1  N  N  N  -0.905  49.571  37.616   5.953  -2.105   1.247  H7   AZU  25  
AZU  H8   H8   H  0  1  N  N  N  -2.626  50.018  37.356   5.212  -0.754   2.138  H8   AZU  26  
AZU  H9   H9   H  0  1  N  N  N  -1.329  51.225  37.058   4.185  -1.902   1.248  H9   AZU  27  
AZU  H10  H10  H  0  1  N  N  N   0.277  50.510  39.554   4.173   1.145   0.891  H10  AZU  28  
AZU  H11  H11  H  0  1  N  N  N  -0.528  51.786  40.529   4.173   1.146  -0.889  H11  AZU  29  
AZU  H12  H12  H  0  1  N  N  N   2.700  53.758  37.842   0.256  -0.695  -0.891  H12  AZU  30  
AZU  H13  H13  H  0  1  N  N  N   1.062  54.495  37.891   0.256  -0.697   0.889  H13  AZU  31  
AZU  H14  H14  H  0  1  N  N  N  -2.034  55.758  40.360  -3.541  -2.743   0.007  H14  AZU  32  
AZU  H15  H15  H  0  1  N  N  N   0.323  58.444  42.365  -5.718   0.623  -0.009  H15  AZU  33  
#   #
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
AZU  C04  C02  SING  N  N   1  
AZU  C09  C07  SING  N  N   2  
AZU  C09  S10  SING  N  N   3  
AZU  O06  C07  SING  N  N   4  
AZU  O06  C05  SING  N  N   5  
AZU  C02  C03  SING  N  N   6  
AZU  C02  C05  SING  N  N   7  
AZU  C02  C01  SING  N  N   8  
AZU  C07  O08  DOUB  N  N   9  
AZU  S10  C11  SING  N  N  10  
AZU  N12  C11  DOUB  N  N  11  
AZU  N12  N13  SING  N  N  12  
AZU  C11  C17  SING  N  N  13  
AZU  N13  C14  SING  N  N  14  
AZU  C17  O18  DOUB  N  N  15  
AZU  C17  N16  SING  N  N  16  
AZU  C14  N16  SING  N  N  17  
AZU  C14  O15  DOUB  N  N  18  
AZU  C01  H1   SING  N  N  19  
AZU  C01  H2   SING  N  N  20  
AZU  C01  H3   SING  N  N  21  
AZU  C03  H4   SING  N  N  22  
AZU  C03  H5   SING  N  N  23  
AZU  C03  H6   SING  N  N  24  
AZU  C04  H7   SING  N  N  25  
AZU  C04  H8   SING  N  N  26  
AZU  C04  H9   SING  N  N  27  
AZU  C05  H10  SING  N  N  28  
AZU  C05  H11  SING  N  N  29  
AZU  C09  H12  SING  N  N  30  
AZU  C09  H13  SING  N  N  31  
AZU  N13  H14  SING  N  N  32  
AZU  N16  H15  SING  N  N  33  
#   #
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
AZU  InChI             InChI                 1.03   "InChI=1S/C10H15N3O4S/c1-10(2,3)5-17-6(14)4-18-8-7(15)11-9(16)13-12-8/h4-5H2,1-3H3,(H2,11,13,15,16)"  
AZU  InChIKey          InChI                 1.03   HHKUCSHMOMLQAX-UHFFFAOYSA-N  
AZU  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O"  
AZU  SMILES            CACTVS                3.385  "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O"  
AZU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O"  
AZU  SMILES            "OpenEye OEToolkits"  2.0.4  "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O"  
#
_pdbx_chem_comp_identifier.comp_id          AZU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AZU  "Create component"    2015-11-11  RCSB  
AZU  "Initial release"     2016-04-20  RCSB  
AZU  "Other modification"  2020-05-27  RCSB  
##
