data_LJ9 # _chem_comp.id LJ9 _chem_comp.name "3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-26 _chem_comp.pdbx_modified_date 2011-07-29 _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 332.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJ9 _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 3RO4 _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 LJ9 C01 C01 C 0 1 N N N -3.055 -1.177 14.933 -3.975 -3.881 1.090 C01 LJ9 1 LJ9 C02 C02 C 0 1 N N N -2.595 -0.282 16.066 -3.640 -3.364 -0.311 C02 LJ9 2 LJ9 C03 C03 C 0 1 Y N N -3.271 -0.637 17.335 -2.909 -2.051 -0.200 C03 LJ9 3 LJ9 N04 N04 N 0 1 Y N N -3.202 -1.814 17.967 -3.455 -0.869 -0.169 N04 LJ9 4 LJ9 N05 N05 N 0 1 Y N N -4.053 -1.725 19.045 -2.467 0.115 -0.061 N05 LJ9 5 LJ9 C06 C06 C 0 1 Y N N -4.753 -0.508 19.058 -1.235 -0.490 -0.023 C06 LJ9 6 LJ9 C07 C07 C 0 1 Y N N -5.723 0.029 19.916 0.068 -0.013 0.076 C07 LJ9 7 LJ9 C08 C08 C 0 1 Y N N -6.167 1.320 19.660 1.125 -0.905 0.088 C08 LJ9 8 LJ9 C09 C09 C 0 1 Y N N -5.653 2.067 18.553 0.893 -2.279 0.003 C09 LJ9 9 LJ9 C10 C10 C 0 1 Y N N -4.699 1.527 17.722 -0.378 -2.763 -0.095 C10 LJ9 10 LJ9 C11 C11 C 0 1 Y N N -4.237 0.246 17.965 -1.462 -1.878 -0.104 C11 LJ9 11 LJ9 N12 N12 N 0 1 N N N -7.203 1.844 20.526 2.433 -0.428 0.187 N12 LJ9 12 LJ9 C13 C13 C 0 1 N N N -8.069 3.028 20.216 3.379 -1.314 -0.538 C13 LJ9 13 LJ9 C14 C14 C 0 1 N N S -9.282 2.892 21.165 4.618 -0.433 -0.802 C14 LJ9 14 LJ9 C15 C15 C 0 1 N N N -9.187 3.723 22.459 5.567 -0.534 0.411 C15 LJ9 15 LJ9 N16 N16 N 0 1 N N N -9.009 2.751 23.566 5.993 0.864 0.674 N16 LJ9 16 LJ9 C17 C17 C 0 1 N N N -9.622 1.477 23.132 4.761 1.666 0.459 C17 LJ9 17 LJ9 C18 C18 C 0 1 N N R -9.348 1.418 21.622 4.084 1.024 -0.770 C18 LJ9 18 LJ9 C19 C19 C 0 1 N N N -7.973 0.812 21.295 2.573 0.886 -0.490 C19 LJ9 19 LJ9 C20 C20 C 0 1 Y N N -4.313 -2.835 19.938 -2.698 1.495 -0.001 C20 LJ9 20 LJ9 C21 C21 C 0 1 Y N N -4.532 -4.094 19.390 -1.878 2.304 0.774 C21 LJ9 21 LJ9 C22 C22 C 0 1 Y N N -4.865 -5.156 20.231 -2.108 3.665 0.831 C22 LJ9 22 LJ9 C23 C23 C 0 1 Y N N -4.981 -4.966 21.600 -3.153 4.221 0.117 C23 LJ9 23 LJ9 C24 C24 C 0 1 Y N N -4.771 -3.703 22.134 -3.971 3.418 -0.656 C24 LJ9 24 LJ9 C25 C25 C 0 1 Y N N -4.442 -2.629 21.310 -3.743 2.058 -0.722 C25 LJ9 25 LJ9 H01 H01 H 0 1 N N N -2.537 -0.891 14.006 -4.606 -3.155 1.603 H01 LJ9 26 LJ9 H01A H01A H 0 0 N N N -2.821 -2.224 15.175 -4.503 -4.830 1.010 H01A LJ9 27 LJ9 H01B H01B H 0 0 N N N -4.141 -1.066 14.796 -3.053 -4.024 1.654 H01B LJ9 28 LJ9 H02 H02 H 0 1 N N N -1.509 -0.400 16.195 -3.008 -4.089 -0.824 H02 LJ9 29 LJ9 H02A H02A H 0 0 N N N -2.833 0.762 15.815 -4.561 -3.221 -0.875 H02A LJ9 30 LJ9 H07 H07 H 0 1 N N N -6.111 -0.541 20.747 0.254 1.049 0.142 H07 LJ9 31 LJ9 H09 H09 H 0 1 N N N -6.018 3.066 18.368 1.727 -2.965 0.014 H09 LJ9 32 LJ9 H10 H10 H 0 1 N N N -4.315 2.097 16.889 -0.548 -3.827 -0.161 H10 LJ9 33 LJ9 H13 H13 H 0 1 N N N -7.530 3.970 20.397 3.647 -2.171 0.080 H13 LJ9 34 LJ9 H13A H13A H 0 0 N N N -8.388 3.019 19.163 2.942 -1.646 -1.480 H13A LJ9 35 LJ9 H14 H14 H 0 1 N N N -10.155 3.247 20.598 5.108 -0.678 -1.744 H14 LJ9 36 LJ9 H15 H15 H 0 1 N N N -8.333 4.415 22.412 5.039 -0.939 1.274 H15 LJ9 37 LJ9 H15A H15A H 0 0 N N N -10.104 4.313 22.607 6.430 -1.154 0.167 H15A LJ9 38 LJ9 HN16 HN16 H 0 0 N N N -8.036 2.619 23.758 6.331 0.967 1.619 HN16 LJ9 39 LJ9 H17 H17 H 0 1 N N N -9.170 0.620 23.652 4.109 1.601 1.330 H17 LJ9 40 LJ9 H17A H17A H 0 0 N N N -10.702 1.463 23.342 5.016 2.706 0.254 H17A LJ9 41 LJ9 H18 H18 H 0 1 N N N -10.123 0.806 21.137 4.296 1.566 -1.691 H18 LJ9 42 LJ9 H19 H19 H 0 1 N N N -8.093 -0.100 20.692 2.012 0.894 -1.424 H19 LJ9 43 LJ9 H19A H19A H 0 0 N N N -7.441 0.554 22.223 2.234 1.689 0.165 H19A LJ9 44 LJ9 H21 H21 H 0 1 N N N -4.445 -4.248 18.325 -1.061 1.870 1.332 H21 LJ9 45 LJ9 H22 H22 H 0 1 N N N -5.034 -6.137 19.812 -1.470 4.295 1.434 H22 LJ9 46 LJ9 H23 H23 H 0 1 N N N -5.233 -5.795 22.245 -3.331 5.286 0.164 H23 LJ9 47 LJ9 H24 H24 H 0 1 N N N -4.863 -3.551 23.199 -4.787 3.856 -1.212 H24 LJ9 48 LJ9 H25 H25 H 0 1 N N N -4.288 -1.646 21.731 -4.380 1.432 -1.329 H25 LJ9 49 # 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 LJ9 C01 C02 SING N N 1 LJ9 C01 H01 SING N N 2 LJ9 C01 H01A SING N N 3 LJ9 C01 H01B SING N N 4 LJ9 C02 C03 SING N N 5 LJ9 C02 H02 SING N N 6 LJ9 C02 H02A SING N N 7 LJ9 C03 C11 SING Y N 8 LJ9 C03 N04 DOUB Y N 9 LJ9 N04 N05 SING Y N 10 LJ9 N05 C06 SING Y N 11 LJ9 N05 C20 SING Y N 12 LJ9 C11 C06 DOUB Y N 13 LJ9 C06 C07 SING Y N 14 LJ9 C08 C07 DOUB Y N 15 LJ9 C07 H07 SING N N 16 LJ9 C09 C08 SING Y N 17 LJ9 C08 N12 SING N N 18 LJ9 C10 C09 DOUB Y N 19 LJ9 C09 H09 SING N N 20 LJ9 C10 C11 SING Y N 21 LJ9 C10 H10 SING N N 22 LJ9 C13 N12 SING N N 23 LJ9 N12 C19 SING N N 24 LJ9 C13 C14 SING N N 25 LJ9 C13 H13 SING N N 26 LJ9 C13 H13A SING N N 27 LJ9 C14 C18 SING N N 28 LJ9 C14 C15 SING N N 29 LJ9 C14 H14 SING N N 30 LJ9 C15 N16 SING N N 31 LJ9 C15 H15 SING N N 32 LJ9 C15 H15A SING N N 33 LJ9 C17 N16 SING N N 34 LJ9 N16 HN16 SING N N 35 LJ9 C18 C17 SING N N 36 LJ9 C17 H17 SING N N 37 LJ9 C17 H17A SING N N 38 LJ9 C19 C18 SING N N 39 LJ9 C18 H18 SING N N 40 LJ9 C19 H19 SING N N 41 LJ9 C19 H19A SING N N 42 LJ9 C21 C20 DOUB Y N 43 LJ9 C20 C25 SING Y N 44 LJ9 C21 C22 SING Y N 45 LJ9 C21 H21 SING N N 46 LJ9 C22 C23 DOUB Y N 47 LJ9 C22 H22 SING N N 48 LJ9 C23 C24 SING Y N 49 LJ9 C23 H23 SING N N 50 LJ9 C25 C24 DOUB Y N 51 LJ9 C24 H24 SING N N 52 LJ9 C25 H25 SING N N 53 # 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 LJ9 SMILES ACDLabs 12.01 "n2c(c1ccc(cc1n2c3ccccc3)N5CC4CNCC4C5)CC" LJ9 SMILES_CANONICAL CACTVS 3.370 "CCc1nn(c2ccccc2)c3cc(ccc13)N4C[C@@H]5CNC[C@@H]5C4" LJ9 SMILES CACTVS 3.370 "CCc1nn(c2ccccc2)c3cc(ccc13)N4C[CH]5CNC[CH]5C4" LJ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c2ccc(cc2n(n1)c3ccccc3)N4C[C@H]5CNC[C@H]5C4" LJ9 SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c2ccc(cc2n(n1)c3ccccc3)N4CC5CNCC5C4" LJ9 InChI InChI 1.03 "InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3/t15-,16+" LJ9 InChIKey InChI 1.03 JRGJWNYNELQBIY-IYBDPMFKSA-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 LJ9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole" LJ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-1-phenyl-indazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJ9 "Create component" 2011-04-26 RCSB LJ9 "Modify aromatic_flag" 2011-06-04 RCSB LJ9 "Modify descriptor" 2011-06-04 RCSB #