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 #