data_OAW # _chem_comp.id OAW _chem_comp.name "2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 285.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAW _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 3OAW _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 OAW N1 N1 N 0 1 Y N N 47.344 13.085 28.405 3.092 -1.944 -0.001 N1 OAW 1 OAW C2 C2 C 0 1 Y N N 47.952 14.105 29.009 3.558 -0.700 -0.000 C2 OAW 2 OAW N3 N3 N 0 1 Y N N 47.311 14.865 29.882 2.758 0.355 0.000 N3 OAW 3 OAW C4 C4 C 0 1 Y N N 46.013 14.698 30.142 1.439 0.202 0.000 C4 OAW 4 OAW C5 C5 C 0 1 Y N N 45.333 13.621 29.518 0.903 -1.104 -0.000 C5 OAW 5 OAW C6 C6 C 0 1 Y N N 46.059 12.824 28.611 1.795 -2.189 -0.001 C6 OAW 6 OAW N7 N7 N 0 1 N N N 49.279 14.373 28.729 4.925 -0.500 0.001 N7 OAW 7 OAW C8 C8 C 0 1 N N N 46.094 16.690 31.579 1.149 2.650 0.000 C8 OAW 8 OAW C9 C9 C 0 1 N N N 45.401 11.685 27.885 1.282 -3.605 -0.001 C9 OAW 9 OAW N10 N10 N 0 1 N N N 45.341 15.535 31.023 0.601 1.291 0.000 N10 OAW 10 OAW C11 C11 C 0 1 N N N 44.021 15.255 31.317 -0.735 1.091 -0.000 C11 OAW 11 OAW C12 C12 C 0 1 N N N 43.363 14.080 30.666 -1.256 -0.288 -0.001 C12 OAW 12 OAW N13 N13 N 0 1 N N N 44.041 13.358 29.800 -0.425 -1.304 -0.001 N13 OAW 13 OAW O14 O14 O 0 1 N N N 43.378 15.955 32.090 -1.500 2.038 0.000 O14 OAW 14 OAW C15 C15 C 0 1 Y N N 41.945 13.694 30.933 -2.717 -0.527 -0.001 C15 OAW 15 OAW C16 C16 C 0 1 N N N 45.468 18.058 31.297 0.671 3.393 -1.249 C16 OAW 16 OAW C17 C17 C 0 1 N N N 46.503 16.521 33.044 0.670 3.393 1.250 C17 OAW 17 OAW C18 C18 C 0 1 Y N N 41.228 12.768 30.210 -3.343 -1.754 0.004 C18 OAW 18 OAW N19 N19 N 0 1 Y N N 40.003 12.708 30.754 -4.671 -1.528 0.002 N19 OAW 19 OAW N20 N20 N 0 1 Y N N 39.932 13.600 31.837 -4.883 -0.144 -0.004 N20 OAW 20 OAW C21 C21 C 0 1 Y N N 41.086 14.177 31.959 -3.726 0.459 -0.000 C21 OAW 21 OAW HN7 HN7 H 0 1 N N N 49.619 13.711 28.061 5.526 -1.261 0.001 HN7 OAW 22 OAW HN7A HN7A H 0 0 N N N 49.361 15.297 28.354 5.284 0.401 0.001 HN7A OAW 23 OAW H8 H8 H 0 1 N N N 47.031 16.681 31.002 2.238 2.603 0.000 H8 OAW 24 OAW H9 H9 H 0 1 N N N 46.137 11.190 27.234 1.158 -3.947 1.027 H9 OAW 25 OAW H9A H9A H 0 1 N N N 45.012 10.960 28.616 0.321 -3.644 -0.515 H9A OAW 26 OAW H9B H9B H 0 1 N N N 44.572 12.070 27.274 1.995 -4.251 -0.515 H9B OAW 27 OAW H16 H16 H 0 1 N N N 46.091 18.846 31.744 1.078 4.404 -1.249 H16 OAW 28 OAW H16A H16A H 0 0 N N N 45.403 18.214 30.210 1.011 2.864 -2.139 H16A OAW 29 OAW H16B H16B H 0 0 N N N 44.459 18.096 31.734 -0.418 3.440 -1.249 H16B OAW 30 OAW H17 H17 H 0 1 N N N 47.053 17.414 33.377 -0.419 3.440 1.250 H17 OAW 31 OAW H17A H17A H 0 0 N N N 45.603 16.392 33.663 1.011 2.864 2.139 H17A OAW 32 OAW H17B H17B H 0 0 N N N 47.147 15.635 33.145 1.078 4.404 1.250 H17B OAW 33 OAW H18 H18 H 0 1 N N N 41.584 12.198 29.365 -2.859 -2.719 0.009 H18 OAW 34 OAW H21 H21 H 0 1 N N N 41.351 14.903 32.713 -3.568 1.528 0.001 H21 OAW 35 OAW HN19 HN19 H 0 0 N N N 39.258 12.121 30.438 -5.363 -2.208 0.004 HN19 OAW 36 # 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 OAW N1 C6 DOUB Y N 1 OAW N1 C2 SING Y N 2 OAW N7 C2 SING N N 3 OAW C2 N3 DOUB Y N 4 OAW N3 C4 SING Y N 5 OAW C5 C4 DOUB Y N 6 OAW C4 N10 SING N N 7 OAW C6 C5 SING Y N 8 OAW C5 N13 SING N N 9 OAW C9 C6 SING N N 10 OAW N7 HN7 SING N N 11 OAW N7 HN7A SING N N 12 OAW N10 C8 SING N N 13 OAW C16 C8 SING N N 14 OAW C8 C17 SING N N 15 OAW C8 H8 SING N N 16 OAW C9 H9 SING N N 17 OAW C9 H9A SING N N 18 OAW C9 H9B SING N N 19 OAW N10 C11 SING N N 20 OAW C12 C11 SING N N 21 OAW C11 O14 DOUB N N 22 OAW N13 C12 DOUB N N 23 OAW C12 C15 SING N N 24 OAW C18 C15 DOUB Y N 25 OAW C15 C21 SING Y N 26 OAW C16 H16 SING N N 27 OAW C16 H16A SING N N 28 OAW C16 H16B SING N N 29 OAW C17 H17 SING N N 30 OAW C17 H17A SING N N 31 OAW C17 H17B SING N N 32 OAW C18 N19 SING Y N 33 OAW C18 H18 SING N N 34 OAW N19 N20 SING Y N 35 OAW N20 C21 DOUB Y N 36 OAW C21 H21 SING N N 37 OAW N19 HN19 SING N N 38 # 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 OAW SMILES ACDLabs 12.01 "O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)c3cnnc3" OAW SMILES_CANONICAL CACTVS 3.370 "CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3" OAW SMILES CACTVS 3.370 "CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3" OAW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C" OAW SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C" OAW InChI InChI 1.03 "InChI=1S/C13H15N7O/c1-6(2)20-11-9(7(3)17-13(14)19-11)18-10(12(20)21)8-4-15-16-5-8/h4-6H,1-3H3,(H,15,16)(H2,14,17,19)" OAW InChIKey InChI 1.03 YIFGKPFEGAUADP-UHFFFAOYSA-N # 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 OAW "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-methyl-8-(propan-2-yl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one" OAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-4-methyl-8-propan-2-yl-6-(1H-pyrazol-4-yl)pteridin-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OAW "Create component" 2010-08-11 RCSB OAW "Modify aromatic_flag" 2011-06-04 RCSB OAW "Modify descriptor" 2011-06-04 RCSB #