data_EM6 # _chem_comp.id EM6 _chem_comp.name "6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-10 _chem_comp.pdbx_modified_date 2015-10-16 _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 202.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EM6 _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 5FJK _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 EM6 C01 C01 C 0 1 N N N -9.077 -18.237 -6.199 -3.855 -0.061 1.049 C01 EM6 1 EM6 C02 C02 C 0 1 N N N -10.203 -17.457 -5.526 -3.238 -0.176 -0.347 C02 EM6 2 EM6 C03 C03 C 0 1 N N N -11.267 -18.470 -5.174 -1.736 -0.162 -0.235 C03 EM6 3 EM6 C04 C04 C 0 1 N N N -11.360 -19.131 -3.838 -1.034 -1.332 -0.188 C04 EM6 4 EM6 C05 C05 C 0 1 N N N -10.329 -18.786 -2.789 -1.763 -2.649 -0.247 C05 EM6 5 EM6 N06 N06 N 0 1 N N N -12.342 -20.030 -3.601 0.293 -1.312 -0.090 N06 EM6 6 EM6 C07 C07 C 0 1 N N N -13.231 -20.316 -4.605 0.960 -0.175 -0.036 C07 EM6 7 EM6 C08 C08 C 0 1 N N N -14.348 -21.149 -4.682 2.396 0.130 0.072 C08 EM6 8 EM6 C09 C09 C 0 1 N N N -14.751 -22.017 -3.752 3.468 -0.817 0.147 C09 EM6 9 EM6 N10 N10 N 0 1 N N N -14.988 -22.865 -2.965 4.318 -1.567 0.207 N10 EM6 10 EM6 C11 C11 C 0 1 N N N -14.950 -21.099 -5.950 2.508 1.504 0.086 C11 EM6 11 EM6 N12 N12 N 0 1 N N N -14.219 -20.171 -6.650 1.268 2.045 -0.003 N12 EM6 12 EM6 N13 N13 N 0 1 N N N -13.216 -19.741 -5.790 0.311 1.028 -0.079 N13 EM6 13 EM6 C14 C14 C 0 1 N N N -12.271 -18.851 -6.173 -1.035 1.057 -0.184 C14 EM6 14 EM6 O15 O15 O 0 1 N N N -12.293 -18.327 -7.333 -1.632 2.119 -0.228 O15 EM6 15 EM6 H01 H01 H 0 1 N N N -8.268 -17.546 -6.479 -3.533 0.872 1.512 H01 EM6 16 EM6 H01A H01A H 0 0 N N N -8.688 -18.994 -5.502 -4.942 -0.071 0.968 H01A EM6 17 EM6 H01B H01B H 0 0 N N N -9.464 -18.734 -7.101 -3.528 -0.902 1.661 H01B EM6 18 EM6 H02 H02 H 0 1 N N N -9.833 -16.961 -4.616 -3.560 -1.109 -0.810 H02 EM6 19 EM6 H02A H02A H 0 0 N N N -10.609 -16.702 -6.216 -3.565 0.665 -0.958 H02A EM6 20 EM6 H05 H05 H 0 1 N N N -10.526 -19.366 -1.875 -1.864 -2.963 -1.286 H05 EM6 21 EM6 H05A H05A H 0 0 N N N -9.325 -19.029 -3.168 -1.201 -3.401 0.307 H05A EM6 22 EM6 H05B H05B H 0 0 N N N -10.384 -17.712 -2.560 -2.753 -2.537 0.195 H05B EM6 23 EM6 H11 H11 H 0 1 N N N -15.801 -21.666 -6.298 3.432 2.059 0.158 H11 EM6 24 EM6 HN12 HN12 H 0 0 N N N -13.820 -20.588 -7.467 1.074 2.995 -0.014 HN12 EM6 25 # 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 EM6 C01 C02 SING N N 1 EM6 C02 C03 SING N N 2 EM6 C03 C04 DOUB N N 3 EM6 C03 C14 SING N N 4 EM6 C04 C05 SING N N 5 EM6 C04 N06 SING N N 6 EM6 N06 C07 DOUB N N 7 EM6 C07 C08 SING N N 8 EM6 C07 N13 SING N N 9 EM6 C08 C09 SING N N 10 EM6 C08 C11 DOUB N N 11 EM6 C09 N10 TRIP N N 12 EM6 C11 N12 SING N N 13 EM6 N12 N13 SING N N 14 EM6 N13 C14 SING N N 15 EM6 C14 O15 DOUB N N 16 EM6 C01 H01 SING N N 17 EM6 C01 H01A SING N N 18 EM6 C01 H01B SING N N 19 EM6 C02 H02 SING N N 20 EM6 C02 H02A SING N N 21 EM6 C05 H05 SING N N 22 EM6 C05 H05A SING N N 23 EM6 C05 H05B SING N N 24 EM6 C11 H11 SING N N 25 EM6 N12 HN12 SING N N 26 # 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 EM6 InChI InChI 1.03 "InChI=1S/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,12H,3H2,1-2H3" EM6 InChIKey InChI 1.03 PJIRQIUNBLUWJK-UHFFFAOYSA-N EM6 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)N=C2N(NC=C2C#N)C1=O" EM6 SMILES CACTVS 3.385 "CCC1=C(C)N=C2N(NC=C2C#N)C1=O" EM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC1=C(N=C2C(=CNN2C1=O)C#N)C" EM6 SMILES "OpenEye OEToolkits" 1.7.6 "CCC1=C(N=C2C(=CNN2C1=O)C#N)C" # 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 EM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EM6 "Create component" 2015-10-10 EBI EM6 "Initial release" 2015-10-21 RCSB #