data_Q9G # _chem_comp.id Q9G _chem_comp.name "5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-19 _chem_comp.pdbx_modified_date 2011-11-25 _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 296.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q9G _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 2XYU _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 Q9G N01 N01 N 0 1 Y N N 3.079 12.670 19.513 -0.384 -1.526 0.305 N01 Q9G 1 Q9G C02 C02 C 0 1 Y N N 4.069 13.586 19.844 -1.709 -1.523 0.370 C02 Q9G 2 Q9G C03 C03 C 0 1 Y N N 5.428 13.350 20.096 -2.416 -0.323 0.164 C03 Q9G 3 Q9G C04 C04 C 0 1 Y N N 5.860 11.958 19.989 -1.714 0.862 -0.109 C04 Q9G 4 Q9G C05 C05 C 0 1 Y N N 4.957 11.001 19.672 -0.356 0.810 -0.159 C05 Q9G 5 Q9G C06 C06 C 0 1 Y N N 3.537 11.382 19.422 0.291 -0.419 0.052 C06 Q9G 6 Q9G C07 C07 C 0 1 Y N N 2.561 10.311 19.077 1.772 -0.475 -0.010 C07 Q9G 7 Q9G C08 C08 C 0 1 N N N 7.296 11.593 20.244 -2.494 2.127 -0.340 C08 Q9G 8 Q9G C09 C09 C 0 1 N N N 7.443 10.179 20.678 -1.592 3.350 -0.190 C09 Q9G 9 Q9G C10 C10 C 0 1 N N N 6.823 9.292 19.668 -0.343 3.138 -1.054 C10 Q9G 10 Q9G C11 C11 C 0 1 N N N 5.361 9.557 19.555 0.493 2.023 -0.427 C11 Q9G 11 Q9G N12 N12 N 0 1 Y N N 3.873 14.949 20.005 -2.643 -2.494 0.612 N12 Q9G 12 Q9G N13 N13 N 0 1 Y N N 4.973 15.622 20.322 -3.921 -1.928 0.561 N13 Q9G 13 Q9G C14 C14 C 0 1 Y N N 5.939 14.660 20.389 -3.836 -0.650 0.300 C14 Q9G 14 Q9G N15 N15 N 0 1 N N N 7.290 14.993 20.722 -4.904 0.241 0.174 N15 Q9G 15 Q9G C16 C16 C 0 1 Y N N 1.907 9.630 20.104 2.538 0.340 0.821 C16 Q9G 16 Q9G C17 C17 C 0 1 Y N N 0.996 8.639 19.828 3.917 0.283 0.759 C17 Q9G 17 Q9G F18 F18 F 0 1 N N N 0.412 8.004 20.855 4.662 1.072 1.564 F18 Q9G 18 Q9G C19 C19 C 0 1 Y N N 0.693 8.303 18.522 4.537 -0.584 -0.127 C19 Q9G 19 Q9G C20 C20 C 0 1 Y N N 1.318 8.975 17.482 3.780 -1.394 -0.953 C20 Q9G 20 Q9G C21 C21 C 0 1 Y N N 2.260 9.985 17.744 2.402 -1.348 -0.895 C21 Q9G 21 Q9G C22 C22 C 0 1 N N N 2.940 10.713 16.630 1.579 -2.237 -1.793 C22 Q9G 22 Q9G H12 H12 H 0 1 N N N 2.981 15.387 19.892 -2.450 -3.427 0.789 H12 Q9G 23 Q9G H081 H081 H 0 0 N N N 7.865 11.736 19.314 -2.915 2.111 -1.345 H081 Q9G 24 Q9G H082 H082 H 0 0 N N N 7.674 12.238 21.051 -3.305 2.187 0.387 H082 Q9G 25 Q9G H111 H111 H 0 0 N N N 4.860 9.006 20.365 0.919 2.378 0.511 H111 Q9G 26 Q9G H112 H112 H 0 0 N N N 5.068 9.237 18.544 1.301 1.754 -1.108 H112 Q9G 27 Q9G H16 H16 H 0 1 N N N 2.120 9.886 21.132 2.055 1.015 1.512 H16 Q9G 28 Q9G H091 H091 H 0 0 N N N 8.511 9.934 20.778 -2.123 4.241 -0.524 H091 Q9G 29 Q9G H092 H092 H 0 0 N N N 6.946 10.037 21.649 -1.300 3.466 0.854 H092 Q9G 30 Q9G H101 H101 H 0 0 N N N 7.297 9.474 18.692 -0.640 2.851 -2.063 H101 Q9G 31 Q9G H102 H102 H 0 0 N N N 6.969 8.247 19.979 0.240 4.058 -1.090 H102 Q9G 32 Q9G H151 H151 H 0 0 N N N 7.831 15.071 19.884 -4.736 1.176 -0.022 H151 Q9G 33 Q9G H152 H152 H 0 0 N N N 7.307 15.865 21.212 -5.815 -0.075 0.282 H152 Q9G 34 Q9G H19 H19 H 0 1 N N N -0.025 7.523 18.313 5.615 -0.626 -0.173 H19 Q9G 35 Q9G H20 H20 H 0 1 N N N 1.078 8.720 16.460 4.268 -2.068 -1.641 H20 Q9G 36 Q9G H221 H221 H 0 0 N N N 3.107 11.760 16.924 1.294 -1.684 -2.688 H221 Q9G 37 Q9G H222 H222 H 0 0 N N N 3.907 10.234 16.415 2.166 -3.110 -2.076 H222 Q9G 38 Q9G H223 H223 H 0 0 N N N 2.307 10.681 15.731 0.682 -2.558 -1.263 H223 Q9G 39 # 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 Q9G N01 C02 SING Y N 1 Q9G N01 C06 DOUB Y N 2 Q9G C02 C03 DOUB Y N 3 Q9G C02 N12 SING Y N 4 Q9G C03 C04 SING Y N 5 Q9G C03 C14 SING Y N 6 Q9G C04 C05 DOUB Y N 7 Q9G C04 C08 SING N N 8 Q9G C05 C06 SING Y N 9 Q9G C05 C11 SING N N 10 Q9G C06 C07 SING Y N 11 Q9G C07 C16 SING Y N 12 Q9G C07 C21 DOUB Y N 13 Q9G C08 C09 SING N N 14 Q9G C09 C10 SING N N 15 Q9G C10 C11 SING N N 16 Q9G N12 N13 SING Y N 17 Q9G N13 C14 DOUB Y N 18 Q9G C14 N15 SING N N 19 Q9G C16 C17 DOUB Y N 20 Q9G C17 F18 SING N N 21 Q9G C17 C19 SING Y N 22 Q9G C19 C20 DOUB Y N 23 Q9G C20 C21 SING Y N 24 Q9G C21 C22 SING N N 25 Q9G N12 H12 SING N N 26 Q9G C08 H081 SING N N 27 Q9G C08 H082 SING N N 28 Q9G C11 H111 SING N N 29 Q9G C11 H112 SING N N 30 Q9G C16 H16 SING N N 31 Q9G C09 H091 SING N N 32 Q9G C09 H092 SING N N 33 Q9G C10 H101 SING N N 34 Q9G C10 H102 SING N N 35 Q9G N15 H151 SING N N 36 Q9G N15 H152 SING N N 37 Q9G C19 H19 SING N N 38 Q9G C20 H20 SING N N 39 Q9G C22 H221 SING N N 40 Q9G C22 H222 SING N N 41 Q9G C22 H223 SING N N 42 # 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 Q9G SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24" Q9G SMILES CACTVS 3.352 "Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24" Q9G SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccc(cc1c2c3c(c4c(n[nH]c4n2)N)CCCC3)F" Q9G SMILES "OpenEye OEToolkits" 1.6.1 "Cc1ccc(cc1c2c3c(c4c(n[nH]c4n2)N)CCCC3)F" Q9G InChI InChI 1.03 "InChI=1S/C17H17FN4/c1-9-6-7-10(18)8-13(9)15-12-5-3-2-4-11(12)14-16(19)21-22-17(14)20-15/h6-8H,2-5H2,1H3,(H3,19,20,21,22)" Q9G InChIKey InChI 1.03 YPULTKAHHAYKOE-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 Q9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-(5-fluoro-2-methyl-phenyl)-6,7,8,9-tetrahydro-3H-pyrazolo[5,4-c]isoquinolin-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q9G "Create component" 2010-11-19 EBI Q9G "Modify aromatic_flag" 2011-06-04 RCSB Q9G "Modify descriptor" 2011-06-04 RCSB #