data_6E8 # _chem_comp.id 6E8 _chem_comp.name "5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[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 2016-03-21 _chem_comp.pdbx_modified_date 2016-07-22 _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 6E8 _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 5IVE _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 6E8 C10 C1 C 0 1 Y N N -22.996 17.689 7.240 2.611 1.669 0.004 C10 6E8 1 6E8 N12 N1 N 0 1 Y N N -23.796 19.386 8.242 0.507 1.007 -0.000 N12 6E8 2 6E8 C13 C2 C 0 1 N N N -24.128 20.244 9.213 -0.839 0.928 -0.002 C13 6E8 3 6E8 C15 C3 C 0 1 N N N -23.754 18.181 4.867 3.729 -0.611 0.003 C15 6E8 4 6E8 C01 C4 C 0 1 N N N -24.243 22.882 10.928 -3.525 0.208 1.265 C01 6E8 5 6E8 C02 C5 C 0 1 N N N -25.313 22.482 9.884 -2.971 -0.432 -0.010 C02 6E8 6 6E8 C03 C6 C 0 1 N N N -26.533 21.998 10.670 -3.528 0.301 -1.232 C03 6E8 7 6E8 C04 C7 C 0 1 N N N -24.913 21.455 8.816 -1.467 -0.335 -0.008 C04 6E8 8 6E8 C05 C8 C 0 1 N N N -25.262 21.618 7.514 -0.714 -1.458 -0.012 C05 6E8 9 6E8 C06 C9 C 0 1 N N N -26.054 22.759 6.926 -1.376 -2.811 -0.020 C06 6E8 10 6E8 N07 N2 N 0 1 N N N -24.885 20.668 6.571 0.646 -1.363 -0.011 N07 6E8 11 6E8 C08 C10 C 0 1 Y N N -24.148 19.551 6.956 1.253 -0.131 0.005 C08 6E8 12 6E8 C09 C11 C 0 1 Y N N -23.640 18.467 6.260 2.590 0.257 0.004 C09 6E8 13 6E8 N11 N3 N 0 1 Y N N -23.071 18.241 8.456 1.380 2.101 0.005 N11 6E8 14 6E8 O14 O1 O 0 1 N N N -23.792 20.029 10.372 -1.511 1.944 0.003 O14 6E8 15 6E8 N16 N4 N 0 1 N N N -23.827 17.893 3.733 4.632 -1.300 0.003 N16 6E8 16 6E8 H1 H1 H 0 1 N N N -22.498 16.753 7.034 3.497 2.287 0.008 H1 6E8 17 6E8 H2 H2 H 0 1 N N N -24.668 23.620 11.625 -4.613 0.137 1.263 H2 6E8 18 6E8 H3 H3 H 0 1 N N N -23.925 21.990 11.488 -3.128 -0.314 2.135 H3 6E8 19 6E8 H4 H4 H 0 1 N N N -23.375 23.321 10.414 -3.229 1.256 1.303 H4 6E8 20 6E8 H5 H5 H 0 1 N N N -25.608 23.401 9.357 -3.267 -1.480 -0.049 H5 6E8 21 6E8 H6 H6 H 0 1 N N N -26.802 22.748 11.429 -3.232 1.349 -1.194 H6 6E8 22 6E8 H7 H7 H 0 1 N N N -27.379 21.853 9.982 -3.133 -0.155 -2.140 H7 6E8 23 6E8 H8 H8 H 0 1 N N N -26.296 21.045 11.165 -4.615 0.230 -1.234 H8 6E8 24 6E8 H9 H9 H 0 1 N N N -26.319 23.471 7.722 -1.623 -3.090 -1.044 H9 6E8 25 6E8 H10 H10 H 0 1 N N N -25.449 23.271 6.163 -0.696 -3.551 0.404 H10 6E8 26 6E8 H11 H11 H 0 1 N N N -26.972 22.368 6.464 -2.288 -2.773 0.576 H11 6E8 27 6E8 H12 H12 H 0 1 N N N -25.144 20.787 5.613 1.187 -2.168 -0.007 H12 6E8 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 6E8 N16 C15 TRIP N N 1 6E8 C15 C09 SING N N 2 6E8 C09 C08 DOUB Y N 3 6E8 C09 C10 SING Y N 4 6E8 N07 C08 SING N N 5 6E8 N07 C05 SING N N 6 6E8 C06 C05 SING N N 7 6E8 C08 N12 SING Y N 8 6E8 C10 N11 DOUB Y N 9 6E8 C05 C04 DOUB N N 10 6E8 N12 N11 SING Y N 11 6E8 N12 C13 SING N N 12 6E8 C04 C13 SING N N 13 6E8 C04 C02 SING N N 14 6E8 C13 O14 DOUB N N 15 6E8 C02 C03 SING N N 16 6E8 C02 C01 SING N N 17 6E8 C10 H1 SING N N 18 6E8 C01 H2 SING N N 19 6E8 C01 H3 SING N N 20 6E8 C01 H4 SING N N 21 6E8 C02 H5 SING N N 22 6E8 C03 H6 SING N N 23 6E8 C03 H7 SING N N 24 6E8 C03 H8 SING N N 25 6E8 C06 H9 SING N N 26 6E8 C06 H10 SING N N 27 6E8 C06 H11 SING N N 28 6E8 N07 H12 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 6E8 SMILES ACDLabs 12.01 "c2nn1C(=O)C(C(C)C)=C(C)Nc1c2C#N" 6E8 InChI InChI 1.03 "InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3" 6E8 InChIKey InChI 1.03 UHVUUCAAVHIPKM-UHFFFAOYSA-N 6E8 SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O" 6E8 SMILES CACTVS 3.385 "CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O" 6E8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C" 6E8 SMILES "OpenEye OEToolkits" 2.0.4 "CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)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 6E8 "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" 6E8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methyl-7-oxidanylidene-6-propan-2-yl-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 6E8 "Create component" 2016-03-21 RCSB 6E8 "Initial release" 2016-07-27 RCSB #