data_6X9 # _chem_comp.id 6X9 _chem_comp.name "6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-12 _chem_comp.pdbx_modified_date 2016-08-12 _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 216.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6X9 _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 5KR7 _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 6X9 C1 C1 C 0 1 N N N 32.853 48.377 8.923 1.119 -1.077 -0.195 C1 6X9 1 6X9 C3 C2 C 0 1 Y N N 31.891 46.912 10.606 -0.702 0.394 -0.045 C3 6X9 2 6X9 C5 C3 C 0 1 N N N 33.873 48.061 11.115 1.493 1.283 -0.174 C5 6X9 3 6X9 C6 C4 C 0 1 N N N 33.903 48.678 9.830 1.994 0.028 -0.232 C6 6X9 4 6X9 N2 N1 N 0 1 Y N N 31.800 47.529 9.340 -0.211 -0.874 -0.103 N2 6X9 5 6X9 C7 C5 C 0 1 Y N N 30.783 46.076 10.642 -2.088 0.292 0.045 C7 6X9 6 6X9 C8 C6 C 0 1 Y N N 30.206 46.140 9.381 -2.403 -1.085 0.039 C8 6X9 7 6X9 C11 C7 C 0 1 N N N 35.009 49.641 9.388 3.482 -0.189 -0.335 C11 6X9 8 6X9 C12 C8 C 0 1 N N N 36.043 48.786 8.634 4.062 -0.414 1.063 C12 6X9 9 6X9 C13 C9 C 0 1 N N N 34.981 48.313 12.164 2.422 2.469 -0.212 C13 6X9 10 6X9 C14 C10 C 0 1 N N N 28.875 45.483 8.993 -3.788 -1.672 0.119 C14 6X9 11 6X9 C15 C11 C 0 1 N N N 30.351 45.172 11.672 -3.018 1.377 0.128 C15 6X9 12 6X9 N4 N2 N 0 1 N N N 32.929 47.159 11.445 0.147 1.472 -0.081 N4 6X9 13 6X9 N16 N3 N 0 1 N N N 29.968 44.422 12.445 -3.756 2.239 0.195 N16 6X9 14 6X9 N9 N4 N 0 1 Y N N 30.841 47.064 8.682 -1.292 -1.763 -0.048 N9 6X9 15 6X9 O10 O1 O 0 1 N N N 32.817 48.849 7.768 1.562 -2.210 -0.252 O10 6X9 16 6X9 H2 H2 H 0 1 N N N 35.473 50.117 10.264 3.680 -1.063 -0.956 H2 6X9 17 6X9 H3 H3 H 0 1 N N N 34.598 50.416 8.724 3.947 0.689 -0.784 H3 6X9 18 6X9 H4 H4 H 0 1 N N N 36.868 49.427 8.289 5.139 -0.571 0.988 H4 6X9 19 6X9 H5 H5 H 0 1 N N N 36.438 48.010 9.307 3.865 0.460 1.684 H5 6X9 20 6X9 H6 H6 H 0 1 N N N 35.562 48.309 7.767 3.598 -1.292 1.512 H6 6X9 21 6X9 H7 H7 H 0 1 N N N 34.759 47.741 13.077 1.839 3.389 -0.155 H7 6X9 22 6X9 H8 H8 H 0 1 N N N 35.951 47.992 11.757 3.108 2.421 0.633 H8 6X9 23 6X9 H9 H9 H 0 1 N N N 35.021 49.386 12.404 2.990 2.456 -1.143 H9 6X9 24 6X9 H10 H10 H 0 1 N N N 28.525 45.900 8.037 -4.190 -1.794 -0.887 H10 6X9 25 6X9 H11 H11 H 0 1 N N N 29.019 44.397 8.889 -3.743 -2.643 0.612 H11 6X9 26 6X9 H12 H12 H 0 1 N N N 28.127 45.681 9.775 -4.433 -1.004 0.690 H12 6X9 27 6X9 H1 H1 H 0 1 N N N 32.993 46.668 12.314 -0.213 2.372 -0.040 H1 6X9 28 # 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 6X9 O10 C1 DOUB N N 1 6X9 C12 C11 SING N N 2 6X9 N9 N2 SING Y N 3 6X9 N9 C8 DOUB Y N 4 6X9 C1 N2 SING N N 5 6X9 C1 C6 SING N N 6 6X9 C14 C8 SING N N 7 6X9 N2 C3 SING Y N 8 6X9 C8 C7 SING Y N 9 6X9 C11 C6 SING N N 10 6X9 C6 C5 DOUB N N 11 6X9 C3 C7 DOUB Y N 12 6X9 C3 N4 SING N N 13 6X9 C7 C15 SING N N 14 6X9 C5 N4 SING N N 15 6X9 C5 C13 SING N N 16 6X9 C15 N16 TRIP N N 17 6X9 C11 H2 SING N N 18 6X9 C11 H3 SING N N 19 6X9 C12 H4 SING N N 20 6X9 C12 H5 SING N N 21 6X9 C12 H6 SING N N 22 6X9 C13 H7 SING N N 23 6X9 C13 H8 SING N N 24 6X9 C13 H9 SING N N 25 6X9 C14 H10 SING N N 26 6X9 C14 H11 SING N N 27 6X9 C14 H12 SING N N 28 6X9 N4 H1 SING N N 29 # 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 6X9 InChI InChI 1.03 "InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3" 6X9 InChIKey InChI 1.03 ZCAHZFVKTFERAJ-UHFFFAOYSA-N 6X9 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O" 6X9 SMILES CACTVS 3.385 "CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O" 6X9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C" 6X9 SMILES "OpenEye OEToolkits" 2.0.5 "CCC1=C(Nc2c(c(nn2C1=O)C)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 6X9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-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 6X9 "Create component" 2016-07-12 RCSB 6X9 "Initial release" 2016-08-17 RCSB #