data_Q9Y
# 
_chem_comp.id                                    Q9Y 
_chem_comp.name                                  "~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-25 
_chem_comp.pdbx_modified_date                    2017-05-12 
_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                        212.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q9Y 
_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        5MRI 
_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 
Q9Y C15 C1  C 0 1 N N N -13.575 -75.565 33.639 -2.121 3.268  0.678  C15 Q9Y 1  
Q9Y C01 C2  C 0 1 N N N -9.095  -78.801 29.954 4.177  -0.286 0.986  C01 Q9Y 2  
Q9Y C02 C3  C 0 1 N N N -10.021 -79.931 30.482 3.424  0.515  -0.077 C02 Q9Y 3  
Q9Y C03 C4  C 0 1 N N N -9.200  -81.048 31.157 4.298  0.655  -1.325 C03 Q9Y 4  
Q9Y C04 C5  C 0 1 N N N -11.135 -79.326 31.445 2.128  -0.212 -0.441 C04 Q9Y 5  
Q9Y C05 C6  C 0 1 N N N -11.615 -80.245 32.539 1.201  -0.242 0.776  C05 Q9Y 6  
Q9Y C09 C7  C 0 1 Y N N -10.499 -78.618 35.502 -2.094 -1.394 -0.202 C09 Q9Y 7  
Q9Y C11 C8  C 0 1 Y N N -11.373 -78.715 34.434 -1.208 -0.347 0.006  C11 Q9Y 8  
Q9Y C12 C9  C 0 1 N N N -12.581 -77.786 34.105 -1.463 1.085  -0.183 C12 Q9Y 9  
Q9Y N06 N1  N 0 1 Y N N -11.013 -79.794 33.723 -0.040 -0.938 0.428  N06 Q9Y 10 
Q9Y N07 N2  N 0 1 Y N N -9.943  -80.341 34.312 -0.228 -2.210 0.462  N07 Q9Y 11 
Q9Y N08 N3  N 0 1 Y N N -9.635  -79.627 35.405 -1.425 -2.510 0.103  N08 Q9Y 12 
Q9Y N14 N4  N 0 1 N N N -12.415 -76.351 33.941 -1.756 1.863  0.878  N14 Q9Y 13 
Q9Y O10 O1  O 0 1 N N N -10.490 -77.656 36.510 -3.381 -1.303 -0.624 O10 Q9Y 14 
Q9Y O13 O2  O 0 1 N N N -13.713 -78.272 33.984 -1.410 1.571  -1.297 O13 Q9Y 15 
Q9Y H1  H1  H 0 1 N N N -13.288 -74.507 33.546 -2.321 3.733  1.643  H1  Q9Y 16 
Q9Y H2  H2  H 0 1 N N N -14.015 -75.910 32.692 -1.300 3.790  0.187  H2  Q9Y 17 
Q9Y H3  H3  H 0 1 N N N -14.313 -75.675 34.447 -3.013 3.326  0.055  H3  Q9Y 18 
Q9Y H4  H4  H 0 1 N N N -9.705  -78.019 29.478 4.413  -1.276 0.596  H4  Q9Y 19 
Q9Y H5  H5  H 0 1 N N N -8.532  -78.367 30.793 5.101  0.232  1.245  H5  Q9Y 20 
Q9Y H6  H6  H 0 1 N N N -8.393  -79.217 29.217 3.555  -0.386 1.875  H6  Q9Y 21 
Q9Y H7  H7  H 0 1 N N N -10.540 -80.370 29.617 3.188  1.505  0.313  H7  Q9Y 22 
Q9Y H8  H8  H 0 1 N N N -9.878  -81.834 31.521 4.534  -0.335 -1.716 H8  Q9Y 23 
Q9Y H9  H9  H 0 1 N N N -8.498  -81.479 30.428 3.761  1.226  -2.083 H9  Q9Y 24 
Q9Y H10 H10 H 0 1 N N N -8.637  -80.628 32.004 5.221  1.173  -1.066 H10 Q9Y 25 
Q9Y H11 H11 H 0 1 N N N -10.720 -78.424 31.918 1.635  0.311  -1.260 H11 Q9Y 26 
Q9Y H12 H12 H 0 1 N N N -12.003 -79.051 30.828 2.358  -1.232 -0.747 H12 Q9Y 27 
Q9Y H13 H13 H 0 1 N N N -12.710 -80.195 32.625 1.694  -0.765 1.595  H13 Q9Y 28 
Q9Y H14 H14 H 0 1 N N N -11.311 -81.281 32.327 0.971  0.779  1.082  H14 Q9Y 29 
Q9Y H16 H16 H 0 1 N N N -11.516 -75.924 34.036 -1.724 1.493  1.774  H16 Q9Y 30 
Q9Y H15 H15 H 0 1 N N N -9.776  -77.833 37.111 -3.483 -1.339 -1.585 H15 Q9Y 31 
# 
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 
Q9Y C01 C02 SING N N 1  
Q9Y C02 C03 SING N N 2  
Q9Y C02 C04 SING N N 3  
Q9Y C04 C05 SING N N 4  
Q9Y C05 N06 SING N N 5  
Q9Y C15 N14 SING N N 6  
Q9Y N06 N07 SING Y N 7  
Q9Y N06 C11 SING Y N 8  
Q9Y N14 C12 SING N N 9  
Q9Y O13 C12 DOUB N N 10 
Q9Y C12 C11 SING N N 11 
Q9Y N07 N08 DOUB Y N 12 
Q9Y C11 C09 DOUB Y N 13 
Q9Y N08 C09 SING Y N 14 
Q9Y C09 O10 SING N N 15 
Q9Y C15 H1  SING N N 16 
Q9Y C15 H2  SING N N 17 
Q9Y C15 H3  SING N N 18 
Q9Y C01 H4  SING N N 19 
Q9Y C01 H5  SING N N 20 
Q9Y C01 H6  SING N N 21 
Q9Y C02 H7  SING N N 22 
Q9Y C03 H8  SING N N 23 
Q9Y C03 H9  SING N N 24 
Q9Y C03 H10 SING N N 25 
Q9Y C04 H11 SING N N 26 
Q9Y C04 H12 SING N N 27 
Q9Y C05 H13 SING N N 28 
Q9Y C05 H14 SING N N 29 
Q9Y N14 H16 SING N N 30 
Q9Y O10 H15 SING N N 31 
# 
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 
Q9Y InChI            InChI                1.03  "InChI=1S/C9H16N4O2/c1-6(2)4-5-13-7(8(14)10-3)9(15)11-12-13/h6,15H,4-5H2,1-3H3,(H,10,14)" 
Q9Y InChIKey         InChI                1.03  DKBFJEZTUMLWCW-UHFFFAOYSA-N                                                               
Q9Y SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1n(CCC(C)C)nnc1O"                                                                
Q9Y SMILES           CACTVS               3.385 "CNC(=O)c1n(CCC(C)C)nnc1O"                                                                
Q9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCn1c(c(nn1)O)C(=O)NC"                                                              
Q9Y SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CCn1c(c(nn1)O)C(=O)NC"                                                              
# 
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 
Q9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q9Y "Create component" 2016-12-25 EBI  
Q9Y "Initial release"  2017-05-17 RCSB 
# 
