data_NGJ # _chem_comp.id NGJ _chem_comp.name "5-amino-3-ethylisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-07 _chem_comp.pdbx_modified_date 2015-07-24 _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 188.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGJ _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 4UVP _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 NGJ CAL CAL C 0 1 N N N -54.592 -42.425 18.773 3.155 0.879 -0.464 CAL NGJ 1 NGJ CAI CAI C 0 1 N N N -54.838 -42.571 17.231 1.785 0.275 -0.301 CAI NGJ 2 NGJ CAH CAH C 0 1 N N N -55.778 -43.530 16.753 0.720 1.091 -0.241 CAH NGJ 3 NGJ CAE CAE C 0 1 Y N N -56.007 -43.679 15.376 -0.617 0.519 -0.082 CAE NGJ 4 NGJ CAD CAD C 0 1 Y N N -56.940 -44.644 14.879 -1.764 1.321 -0.014 CAD NGJ 5 NGJ NAM NAM N 0 1 N N N -57.686 -45.443 15.673 -1.658 2.711 -0.096 NAM NGJ 6 NGJ CAC CAC C 0 1 Y N N -57.135 -44.783 13.491 -3.003 0.724 0.136 CAC NGJ 7 NGJ CAB CAB C 0 1 Y N N -56.379 -43.974 12.628 -3.118 -0.657 0.219 CAB NGJ 8 NGJ CAA CAA C 0 1 Y N N -55.494 -43.019 13.122 -2.003 -1.463 0.154 CAA NGJ 9 NGJ CAF CAF C 0 1 Y N N -55.276 -42.857 14.478 -0.741 -0.886 0.002 CAF NGJ 10 NGJ CAG CAG C 0 1 N N N -54.352 -41.889 14.931 0.479 -1.698 -0.073 CAG NGJ 11 NGJ OAK OAK O 0 1 N N N -53.712 -41.151 14.178 0.416 -2.912 -0.004 OAK NGJ 12 NGJ NAJ NAJ N 0 1 N N N -54.112 -41.766 16.309 1.669 -1.085 -0.225 NAJ NGJ 13 NGJ CAN CAN C 0 1 N N N -53.562 -41.403 19.246 3.808 1.043 0.910 CAN NGJ 14 NGJ HAL1 HAL1 H 0 0 N N N -55.554 -42.155 19.233 3.770 0.225 -1.082 HAL1 NGJ 15 NGJ HAL2 HAL2 H 0 0 N N N -54.271 -43.409 19.146 3.068 1.855 -0.943 HAL2 NGJ 16 NGJ HAN1 HAN1 H 0 0 N N N -53.505 -41.420 20.344 3.896 0.068 1.389 HAN1 NGJ 17 NGJ HAN2 HAN2 H 0 0 N N N -52.577 -41.653 18.824 4.799 1.480 0.792 HAN2 NGJ 18 NGJ HAN3 HAN3 H 0 0 N N N -53.861 -40.399 18.910 3.193 1.697 1.528 HAN3 NGJ 19 NGJ HAH HAH H 0 1 N N N -56.318 -44.147 17.456 0.850 2.161 -0.308 HAH NGJ 20 NGJ HAJ HAJ H 0 1 N N N -53.432 -41.113 16.642 2.472 -1.627 -0.278 HAJ NGJ 21 NGJ HAM1 HAM1 H 0 0 N N N -58.262 -46.033 15.107 -0.787 3.125 -0.202 HAM1 NGJ 22 NGJ HAM2 HAM2 H 0 0 N N N -57.084 -46.008 16.237 -2.454 3.262 -0.049 HAM2 NGJ 23 NGJ HAC HAC H 0 1 N N N -57.848 -45.494 13.101 -3.890 1.338 0.189 HAC NGJ 24 NGJ HAB HAB H 0 1 N N N -56.486 -44.095 11.560 -4.093 -1.105 0.337 HAB NGJ 25 NGJ HAA HAA H 0 1 N N N -54.963 -42.387 12.426 -2.105 -2.536 0.220 HAA NGJ 26 # 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 NGJ CAL CAI SING N N 1 NGJ CAL CAN SING N N 2 NGJ CAI CAH DOUB N N 3 NGJ CAI NAJ SING N N 4 NGJ CAH CAE SING N N 5 NGJ CAE CAD SING Y N 6 NGJ CAE CAF DOUB Y N 7 NGJ CAD NAM SING N N 8 NGJ CAD CAC DOUB Y N 9 NGJ CAC CAB SING Y N 10 NGJ CAB CAA DOUB Y N 11 NGJ CAA CAF SING Y N 12 NGJ CAF CAG SING N N 13 NGJ CAG OAK DOUB N N 14 NGJ CAG NAJ SING N N 15 NGJ CAL HAL1 SING N N 16 NGJ CAL HAL2 SING N N 17 NGJ CAN HAN1 SING N N 18 NGJ CAN HAN2 SING N N 19 NGJ CAN HAN3 SING N N 20 NGJ CAH HAH SING N N 21 NGJ NAJ HAJ SING N N 22 NGJ NAM HAM1 SING N N 23 NGJ NAM HAM2 SING N N 24 NGJ CAC HAC SING N N 25 NGJ CAB HAB SING N N 26 NGJ CAA HAA SING N N 27 # 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 NGJ SMILES ACDLabs 12.01 "O=C1c2cccc(c2C=C(N1)CC)N" NGJ InChI InChI 1.03 "InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)" NGJ InChIKey InChI 1.03 RCAAJXYONDUGJS-UHFFFAOYSA-N NGJ SMILES_CANONICAL CACTVS 3.385 "CCC1=Cc2c(N)cccc2C(=O)N1" NGJ SMILES CACTVS 3.385 "CCC1=Cc2c(N)cccc2C(=O)N1" NGJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC1=Cc2c(cccc2N)C(=O)N1" NGJ SMILES "OpenEye OEToolkits" 1.7.6 "CCC1=Cc2c(cccc2N)C(=O)N1" # 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 NGJ "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-3-ethylisoquinolin-1(2H)-one" NGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-azanyl-3-ethyl-2H-isoquinolin-1-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 NGJ "Create component" 2014-08-07 EBI NGJ "Initial release" 2015-07-29 RCSB #