data_R4E # _chem_comp.id R4E _chem_comp.name "5-amino-3-pentylisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-08 _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 230.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R4E _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 4UVS _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 R4E CAA CAA C 0 1 Y N N -9.756 -43.403 13.145 -3.463 0.971 -0.493 CAA R4E 1 R4E CAB CAB C 0 1 Y N N -10.686 -44.361 12.738 -4.321 -0.096 -0.640 CAB R4E 2 R4E CAC CAC C 0 1 Y N N -11.428 -45.077 13.675 -3.889 -1.394 -0.407 CAC R4E 3 R4E CAD CAD C 0 1 Y N N -11.221 -44.852 15.028 -2.584 -1.644 -0.020 CAD R4E 4 R4E CAE CAE C 0 1 Y N N -10.260 -43.898 15.460 -1.695 -0.572 0.136 CAE R4E 5 R4E CAF CAF C 0 1 Y N N -9.532 -43.158 14.499 -2.141 0.747 -0.104 CAF R4E 6 R4E CAG CAG C 0 1 N N N -8.592 -42.180 14.904 -1.186 1.847 0.068 CAG R4E 7 R4E CAH CAH C 0 1 N N N -10.003 -43.660 16.824 -0.304 -0.772 0.542 CAH R4E 8 R4E CAI CAI C 0 1 N N N -9.050 -42.695 17.211 0.505 0.292 0.676 CAI R4E 9 R4E NAJ NAJ N 0 1 N N N -8.364 -41.963 16.249 0.078 1.569 0.445 NAJ R4E 10 R4E OAK OAK O 0 1 N N N -7.934 -41.489 14.120 -1.530 2.999 -0.129 OAK R4E 11 R4E CAL CAL C 0 1 N N N -8.687 -42.345 18.665 1.935 0.069 1.096 CAL R4E 12 R4E NAM NAM N 0 1 N N N -11.941 -45.603 15.874 -2.158 -2.952 0.214 NAM R4E 13 R4E CAN CAN C 0 1 N N N -9.092 -43.390 19.708 2.826 -0.003 -0.146 CAN R4E 14 R4E CAO CAO C 0 1 N N N -8.242 -43.298 20.989 4.278 -0.230 0.280 CAO R4E 15 R4E CAP CAP C 0 1 N N N -8.383 -41.963 21.725 5.169 -0.302 -0.962 CAP R4E 16 R4E CAQ CAQ C 0 1 N N N -7.789 -42.046 23.152 6.621 -0.528 -0.535 CAQ R4E 17 R4E HAA HAA H 0 1 N N N -9.204 -42.845 12.403 -3.809 1.977 -0.682 HAA R4E 18 R4E HAB HAB H 0 1 N N N -10.832 -44.549 11.685 -5.343 0.080 -0.941 HAB R4E 19 R4E HAC HAC H 0 1 N N N -12.159 -45.802 13.350 -4.578 -2.217 -0.528 HAC R4E 20 R4E HAH HAH H 0 1 N N N -10.538 -44.219 17.577 0.069 -1.768 0.734 HAH R4E 21 R4E HNAJ HNAJ H 0 0 N N N -7.699 -41.273 16.533 0.705 2.300 0.556 HNAJ R4E 22 R4E HAL HAL H 0 1 N N N -7.596 -42.213 18.721 2.261 0.894 1.729 HAL R4E 23 R4E HALA HALA H 0 0 N N N -9.184 -41.398 18.921 2.009 -0.867 1.651 HALA R4E 24 R4E HNAM HNAM H 0 0 N N N -11.712 -45.357 16.816 -2.777 -3.691 0.105 HNAM R4E 25 R4E HNAA HNAA H 0 0 N N N -12.915 -45.443 15.715 -1.242 -3.123 0.485 HNAA R4E 26 R4E HAN HAN H 0 1 N N N -10.148 -43.235 19.973 2.500 -0.829 -0.780 HAN R4E 27 R4E HANA HANA H 0 0 N N N -8.967 -44.392 19.272 2.752 0.932 -0.701 HANA R4E 28 R4E HAO HAO H 0 1 N N N -8.551 -44.105 21.670 4.603 0.596 0.913 HAO R4E 29 R4E HAOA HAOA H 0 0 N N N -7.185 -43.434 20.715 4.352 -1.165 0.835 HAOA R4E 30 R4E HAP HAP H 0 1 N N N -7.851 -41.184 21.160 4.843 -1.127 -1.595 HAP R4E 31 R4E HAPA HAPA H 0 0 N N N -9.449 -41.702 21.795 5.094 0.633 -1.517 HAPA R4E 32 R4E HAQ HAQ H 0 1 N N N -7.905 -41.075 23.655 7.255 -0.579 -1.420 HAQ R4E 33 R4E HAQA HAQA H 0 0 N N N -8.319 -42.821 23.725 6.946 0.297 0.098 HAQA R4E 34 R4E HAQB HAQB H 0 0 N N N -6.721 -42.302 23.090 6.695 -1.463 0.020 HAQB R4E 35 # 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 R4E CAA CAB DOUB Y N 1 R4E CAA CAF SING Y N 2 R4E CAB CAC SING Y N 3 R4E CAC CAD DOUB Y N 4 R4E CAD CAE SING Y N 5 R4E CAD NAM SING N N 6 R4E CAE CAF DOUB Y N 7 R4E CAE CAH SING N N 8 R4E CAF CAG SING N N 9 R4E CAG NAJ SING N N 10 R4E CAG OAK DOUB N N 11 R4E CAH CAI DOUB N N 12 R4E CAI NAJ SING N N 13 R4E CAI CAL SING N N 14 R4E CAL CAN SING N N 15 R4E CAN CAO SING N N 16 R4E CAO CAP SING N N 17 R4E CAP CAQ SING N N 18 R4E CAA HAA SING N N 19 R4E CAB HAB SING N N 20 R4E CAC HAC SING N N 21 R4E CAH HAH SING N N 22 R4E NAJ HNAJ SING N N 23 R4E CAL HAL SING N N 24 R4E CAL HALA SING N N 25 R4E NAM HNAM SING N N 26 R4E NAM HNAA SING N N 27 R4E CAN HAN SING N N 28 R4E CAN HANA SING N N 29 R4E CAO HAO SING N N 30 R4E CAO HAOA SING N N 31 R4E CAP HAP SING N N 32 R4E CAP HAPA SING N N 33 R4E CAQ HAQ SING N N 34 R4E CAQ HAQA SING N N 35 R4E CAQ HAQB 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 R4E SMILES ACDLabs 12.01 "O=C1c2cccc(c2C=C(N1)CCCCC)N" R4E InChI InChI 1.03 "InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)" R4E InChIKey InChI 1.03 LHCBLZMUDUKRFG-UHFFFAOYSA-N R4E SMILES_CANONICAL CACTVS 3.385 "CCCCCC1=Cc2c(N)cccc2C(=O)N1" R4E SMILES CACTVS 3.385 "CCCCCC1=Cc2c(N)cccc2C(=O)N1" R4E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC1=Cc2c(cccc2N)C(=O)N1" R4E SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC1=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 R4E "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-3-pentylisoquinolin-1(2H)-one" R4E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-azanyl-3-pentyl-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 R4E "Create component" 2014-08-08 EBI R4E "Initial release" 2015-07-29 RCSB #