data_1JR # _chem_comp.id 1JR _chem_comp.name "(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2013-02-19 _chem_comp.pdbx_modified_date 2013-07-05 _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 276.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JR _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 4J93 _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 1JR C1 C1 C 0 1 Y N N -3.111 8.175 10.420 4.475 -0.048 0.288 C1 LIG 1 1JR C2 C2 C 0 1 Y N N -3.617 7.505 11.533 3.615 0.012 1.370 C2 LIG 2 1JR C3 C3 C 0 1 Y N N -2.619 7.447 9.335 4.063 0.400 -0.955 C3 LIG 3 1JR C4 C4 C 0 1 Y N N -3.955 5.176 5.467 0.182 -3.521 0.204 C4 LIG 4 1JR C5 C5 C 0 1 Y N N -3.633 6.106 11.554 2.339 0.513 1.215 C5 LIG 5 1JR C6 C6 C 0 1 Y N N -2.629 6.049 9.357 2.792 0.910 -1.121 C6 LIG 6 1JR C7 C7 C 0 1 Y N N -3.081 4.525 6.333 -0.020 -2.311 0.851 C7 LIG 7 1JR C8 C8 C 0 1 Y N N -5.271 4.750 5.415 -0.598 -3.837 -0.892 C8 LIG 8 1JR C9 C9 C 0 1 Y N N -4.884 3.118 6.987 -1.751 -1.850 -0.727 C9 LIG 9 1JR C10 C10 C 0 1 Y N N -3.144 5.364 10.468 1.916 0.961 -0.037 C10 LIG 10 1JR C11 C11 C 0 1 Y N N -3.543 3.473 7.135 -1.007 -1.464 0.372 C11 LIG 11 1JR C12 C12 C 0 1 Y N N -2.942 2.953 9.491 -0.602 0.969 0.266 C12 LIG 12 1JR C13 C13 C 0 1 Y N N -3.164 3.904 10.511 0.551 1.506 -0.208 C13 LIG 13 1JR C14 C14 C 0 1 Y N N -3.079 1.735 10.103 -1.636 1.839 -0.148 C14 LIG 14 1JR C15 C15 C 0 1 N N N -2.887 0.650 9.213 -2.912 1.293 0.347 C15 LIG 15 1JR C16 C16 C 0 1 N N S -2.601 2.751 8.058 -1.265 -0.138 1.041 C16 LIG 16 1JR N17 N17 N 0 1 Y N N -5.759 3.735 6.158 -1.525 -3.004 -1.323 N17 LIG 17 1JR N18 N18 N 0 1 Y N N -3.426 3.270 11.680 0.206 2.647 -0.875 N18 LIG 18 1JR N19 N19 N 0 1 Y N N -3.371 1.947 11.396 -1.067 2.816 -0.825 N19 LIG 19 1JR N20 N20 N 0 1 N N N -2.751 1.281 7.976 -2.703 0.154 1.029 N20 LIG 20 1JR O21 O21 O 0 1 N N N -2.873 -0.545 9.445 -4.002 1.801 0.164 O21 LIG 21 1JR H1 H1 H 0 1 N N N -3.100 9.255 10.397 5.472 -0.441 0.414 H1 LIG 22 1JR H2 H2 H 0 1 N N N -3.995 8.064 12.376 3.944 -0.335 2.339 H2 LIG 23 1JR H3 H3 H 0 1 N N N -2.228 7.967 8.473 4.739 0.351 -1.796 H3 LIG 24 1JR H4 H4 H 0 1 N N N -3.614 5.994 4.850 0.942 -4.206 0.550 H4 LIG 25 1JR H5 H5 H 0 1 N N N -4.027 5.590 12.417 1.669 0.558 2.061 H5 LIG 26 1JR H6 H6 H 0 1 N N N -2.239 5.495 8.516 2.472 1.260 -2.092 H6 LIG 27 1JR H7 H7 H 0 1 N N N -2.047 4.831 6.387 0.577 -2.036 1.708 H7 LIG 28 1JR H8 H8 H 0 1 N N N -5.945 5.259 4.742 -0.447 -4.777 -1.401 H8 LIG 29 1JR H9 H9 H 0 1 N N N -5.251 2.291 7.577 -2.522 -1.195 -1.107 H9 LIG 30 1JR H10 H10 H 0 1 N N N -1.561 3.050 7.859 -0.889 -0.156 2.064 H10 LIG 31 1JR H11 H11 H 0 1 N N N -3.619 3.691 12.566 0.830 3.241 -1.321 H11 LIG 32 1JR H12 H12 H 0 1 N N N -2.755 0.783 7.109 -3.391 -0.386 1.449 H12 LIG 33 # 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 1JR C8 C4 DOUB Y N 1 1JR C8 N17 SING Y N 2 1JR C4 C7 SING Y N 3 1JR N17 C9 DOUB Y N 4 1JR C7 C11 DOUB Y N 5 1JR C9 C11 SING Y N 6 1JR C11 C16 SING N N 7 1JR N20 C16 SING N N 8 1JR N20 C15 SING N N 9 1JR C16 C12 SING N N 10 1JR C15 O21 DOUB N N 11 1JR C15 C14 SING N N 12 1JR C3 C6 DOUB Y N 13 1JR C3 C1 SING Y N 14 1JR C6 C10 SING Y N 15 1JR C12 C14 SING Y N 16 1JR C12 C13 DOUB Y N 17 1JR C14 N19 DOUB Y N 18 1JR C1 C2 DOUB Y N 19 1JR C10 C13 SING N N 20 1JR C10 C5 DOUB Y N 21 1JR C13 N18 SING Y N 22 1JR N19 N18 SING Y N 23 1JR C2 C5 SING Y N 24 1JR C1 H1 SING N N 25 1JR C2 H2 SING N N 26 1JR C3 H3 SING N N 27 1JR C4 H4 SING N N 28 1JR C5 H5 SING N N 29 1JR C6 H6 SING N N 30 1JR C7 H7 SING N N 31 1JR C8 H8 SING N N 32 1JR C9 H9 SING N N 33 1JR C16 H10 SING N N 34 1JR N18 H11 SING N N 35 1JR N20 H12 SING N N 36 # 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 1JR SMILES ACDLabs 12.01 "O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc4" 1JR InChI InChI 1.03 "InChI=1S/C16H12N4O/c21-16-15-12(13(18-16)11-7-4-8-17-9-11)14(19-20-15)10-5-2-1-3-6-10/h1-9,13H,(H,18,21)(H,19,20)/t13-/m0/s1" 1JR InChIKey InChI 1.03 OHFQLOFZGKOEBH-ZDUSSCGKSA-N 1JR SMILES_CANONICAL CACTVS 3.370 "O=C1N[C@@H](c2cccnc2)c3c([nH]nc13)c4ccccc4" 1JR SMILES CACTVS 3.370 "O=C1N[CH](c2cccnc2)c3c([nH]nc13)c4ccccc4" 1JR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c3c(n[nH]2)C(=O)N[C@H]3c4cccnc4" 1JR SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c3c(n[nH]2)C(=O)NC3c4cccnc4" # 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 1JR "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one" 1JR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-3-phenyl-4-pyridin-3-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-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 1JR "Create component" 2013-02-19 RCSB 1JR "Initial release" 2013-07-10 RCSB #