data_O2D # _chem_comp.id O2D _chem_comp.name "2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-05 _chem_comp.pdbx_modified_date 2019-08-16 _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 208.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2D _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 5QSM _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 O2D N1 N1 N 0 1 N N N -41.405 -3.908 -37.833 1.613 1.078 0.261 N1 O2D 1 O2D N3 N2 N 0 1 Y N N -43.976 -6.246 -38.279 4.186 -1.225 -0.336 N3 O2D 2 O2D C4 C1 C 0 1 N N N -40.085 -0.534 -34.831 -2.165 -0.745 0.696 C4 O2D 3 O2D C5 C2 C 0 1 N N N -40.134 -0.410 -33.360 -3.358 -1.614 0.294 C5 O2D 4 O2D C6 C3 C 0 1 N N N -41.372 -1.036 -32.810 -4.638 -0.776 0.342 C6 O2D 5 O2D C7 C4 C 0 1 N N N -42.374 -1.224 -33.867 -4.514 0.401 -0.628 C7 O2D 6 O2D C8 C5 C 0 1 N N N -41.848 -2.227 -34.851 -3.320 1.269 -0.226 C8 O2D 7 O2D C10 C6 C 0 1 Y N N -41.881 -6.115 -38.790 4.058 0.773 0.356 C10 O2D 8 O2D C1 C7 C 0 1 N N N -40.751 -3.654 -36.729 0.426 0.512 -0.036 C1 O2D 9 O2D C2 C8 C 0 1 N N N -40.172 -2.306 -36.582 -0.847 1.301 0.129 C2 O2D 10 O2D C3 C9 C 0 1 N N N -40.413 -1.958 -35.162 -2.041 0.432 -0.274 C3 O2D 11 O2D C9 C10 C 0 1 Y N N -43.542 -5.093 -37.872 2.914 -0.930 -0.337 C9 O2D 12 O2D N2 N3 N 0 1 Y N N -42.228 -4.987 -38.139 2.797 0.347 0.102 N2 O2D 13 O2D N4 N4 N 0 1 Y N N -42.920 -6.892 -38.885 4.865 -0.214 0.076 N4 O2D 14 O2D O1 O1 O 0 1 N N N -40.632 -4.439 -35.857 0.384 -0.632 -0.436 O1 O2D 15 O2D H1 H1 H 0 1 N N N -41.298 -3.230 -38.560 1.647 1.993 0.581 H1 O2D 16 O2D H2 H2 H 0 1 N N N -39.079 -0.283 -35.198 -2.315 -0.368 1.708 H2 O2D 17 O2D H3 H3 H 0 1 N N N -40.822 0.140 -35.292 -1.253 -1.342 0.662 H3 O2D 18 O2D H4 H4 H 0 1 N N N -39.255 -0.911 -32.928 -3.208 -1.991 -0.718 H4 O2D 19 O2D H5 H5 H 0 1 N N N -40.119 0.656 -33.088 -3.447 -2.452 0.984 H5 O2D 20 O2D H6 H6 H 0 1 N N N -41.790 -0.384 -32.029 -5.488 -1.395 0.055 H6 O2D 21 O2D H7 H7 H 0 1 N N N -41.119 -2.014 -32.375 -4.787 -0.399 1.353 H7 O2D 22 O2D H8 H8 H 0 1 N N N -42.560 -0.267 -34.376 -4.364 0.024 -1.640 H8 O2D 23 O2D H9 H9 H 0 1 N N N -43.312 -1.593 -33.427 -5.425 0.997 -0.594 H9 O2D 24 O2D H10 H10 H 0 1 N N N -42.436 -2.166 -35.779 -3.232 2.108 -0.916 H10 O2D 25 O2D H11 H11 H 0 1 N N N -41.942 -3.236 -34.423 -3.470 1.646 0.786 H11 O2D 26 O2D H12 H12 H 0 1 N N N -40.896 -6.338 -39.172 4.343 1.748 0.721 H12 O2D 27 O2D H13 H13 H 0 1 N N N -39.094 -2.318 -36.803 -0.954 1.605 1.170 H13 O2D 28 O2D H14 H14 H 0 1 N N N -40.675 -1.591 -37.249 -0.811 2.185 -0.506 H14 O2D 29 O2D H15 H15 H 0 1 N N N -39.792 -2.612 -34.531 -1.891 0.055 -1.285 H15 O2D 30 O2D H16 H16 H 0 1 N N N -44.143 -4.335 -37.393 2.106 -1.581 -0.633 H16 O2D 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 O2D N4 C10 DOUB Y N 1 O2D N4 N3 SING Y N 2 O2D C10 N2 SING Y N 3 O2D N3 C9 DOUB Y N 4 O2D N2 C9 SING Y N 5 O2D N2 N1 SING N N 6 O2D N1 C1 SING N N 7 O2D C1 C2 SING N N 8 O2D C1 O1 DOUB N N 9 O2D C2 C3 SING N N 10 O2D C3 C8 SING N N 11 O2D C3 C4 SING N N 12 O2D C8 C7 SING N N 13 O2D C4 C5 SING N N 14 O2D C7 C6 SING N N 15 O2D C5 C6 SING N N 16 O2D N1 H1 SING N N 17 O2D C4 H2 SING N N 18 O2D C4 H3 SING N N 19 O2D C5 H4 SING N N 20 O2D C5 H5 SING N N 21 O2D C6 H6 SING N N 22 O2D C6 H7 SING N N 23 O2D C7 H8 SING N N 24 O2D C7 H9 SING N N 25 O2D C8 H10 SING N N 26 O2D C8 H11 SING N N 27 O2D C10 H12 SING N N 28 O2D C2 H13 SING N N 29 O2D C2 H14 SING N N 30 O2D C3 H15 SING N N 31 O2D C9 H16 SING N N 32 # # 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 O2D SMILES ACDLabs 12.01 "N(C(CC1CCCCC1)=O)n2cnnc2" O2D InChI InChI 1.03 "InChI=1S/C10H16N4O/c15-10(13-14-7-11-12-8-14)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,13,15)" O2D InChIKey InChI 1.03 AOBWCUAFPHIXSM-UHFFFAOYSA-N O2D SMILES_CANONICAL CACTVS 3.385 "O=C(CC1CCCCC1)Nn2cnnc2" O2D SMILES CACTVS 3.385 "O=C(CC1CCCCC1)Nn2cnnc2" O2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nncn1NC(=O)CC2CCCCC2" O2D SMILES "OpenEye OEToolkits" 2.0.6 "c1nncn1NC(=O)CC2CCCCC2" # # 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 O2D "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide" O2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclohexyl-~{N}-(1,2,4-triazol-4-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O2D "Create component" 2019-06-05 RCSB O2D "Initial release" 2019-08-21 RCSB ##