data_4DB # _chem_comp.id 4DB _chem_comp.name "(2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-23 _chem_comp.pdbx_modified_date 2023-11-03 _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 291.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DB _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 3JXT _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4DB C C C 0 1 N N N Y N Y 5.883 -15.733 -8.216 5.148 0.092 -0.921 C 4DB 1 4DB N N N 0 1 N N N Y Y N 7.885 -16.178 -9.560 4.519 1.360 1.054 N 4DB 2 4DB O O O 0 1 N N N Y N Y 5.560 -14.865 -9.014 5.562 1.130 -1.378 O 4DB 3 4DB CA CA C 0 1 N N S Y N N 7.282 -16.305 -8.244 4.303 0.102 0.327 CA 4DB 4 4DB CB CB C 0 1 N N N N N N 8.253 -15.544 -7.347 2.827 -0.019 -0.055 CB 4DB 5 4DB CAD CAD C 0 1 N N N N N N 11.243 -18.552 0.118 -6.299 -0.185 -0.905 CAD 4DB 6 4DB CAE CAE C 0 1 N N N N N N 9.866 -20.652 0.274 -5.289 2.111 -0.521 CAE 4DB 7 4DB CAF CAF C 0 1 Y N N N N N 8.383 -19.793 -1.918 -3.789 -1.318 -0.317 CAF 4DB 8 4DB CAG CAG C 0 1 Y N N N N N 7.610 -19.402 -3.016 -2.573 -1.914 -0.039 CAG 4DB 9 4DB CAH CAH C 0 1 Y N N N N N 9.713 -17.771 -2.066 -2.825 0.867 0.050 CAH 4DB 10 4DB CAI CAI C 0 1 Y N N N N N 9.424 -18.987 -1.449 -3.920 0.065 -0.276 CAI 4DB 11 4DB CAJ CAJ C 0 1 N N N N N N 7.376 -17.482 -4.703 -0.070 -1.414 0.624 CAJ 4DB 12 4DB CAK CAK C 0 1 N N N N N N 8.939 -16.285 -4.001 -0.268 0.795 0.690 CAK 4DB 13 4DB CAL CAL C 0 1 Y N N N N N 7.910 -18.187 -3.621 -1.475 -1.127 0.281 CAL 4DB 14 4DB CAM CAM C 0 1 Y N N N N N 8.938 -17.393 -3.156 -1.604 0.278 0.323 CAM 4DB 15 4DB NAN NAN N 0 1 N N N N N N 10.160 -19.386 -0.379 -5.147 0.653 -0.562 NAN 4DB 16 4DB NAO NAO N 0 1 N N N N N N 7.997 -16.321 -4.955 0.565 -0.250 0.847 NAO 4DB 17 4DB OAP OAP O 0 1 N N N N N N 6.386 -17.903 -5.405 0.431 -2.519 0.693 OAP 4DB 18 4DB OAQ OAQ O 0 1 N N N N N N 9.767 -15.312 -3.880 0.027 1.965 0.827 OAQ 4DB 19 4DB CAR CAR C 0 1 N N N N N N 7.691 -15.300 -5.962 1.979 -0.134 1.213 CAR 4DB 20 4DB OXT OXT O 0 1 N Y N Y N Y 4.969 -16.459 -7.503 5.435 -1.071 -1.528 OXT 4DB 21 4DB H HN H 0 1 N N N Y Y N 8.807 -16.565 -9.543 5.473 1.434 1.374 HN 4DB 22 4DB H2 HNA H 0 1 N Y N Y Y N 7.329 -16.670 -10.230 4.266 2.155 0.485 HNA 4DB 23 4DB HA HA H 0 1 N N N Y N N 7.146 -17.348 -7.921 4.584 -0.737 0.963 HA 4DB 24 4DB HB HB H 0 1 N N N N N N 9.175 -16.136 -7.250 2.523 0.865 -0.617 HB 4DB 25 4DB HBA HBA H 0 1 N N N N N N 8.468 -14.571 -7.812 2.682 -0.907 -0.670 HBA 4DB 26 4DB HAD HAD H 0 1 N N N N N N 11.317 -17.642 -0.495 -6.517 -0.859 -0.077 HAD 4DB 27 4DB HADA HADA H 0 0 N N N N N N 11.042 -18.274 1.163 -7.165 0.449 -1.095 HADA 4DB 28 4DB HADB HADB H 0 0 N N N N N N 12.190 -19.109 0.062 -6.071 -0.767 -1.798 HADB 4DB 29 4DB HAE HAE H 0 1 N N N N N N 9.022 -21.141 -0.235 -5.067 2.526 -1.504 HAE 4DB 30 4DB HAEA HAEA H 0 0 N N N N N N 10.751 -21.304 0.225 -6.310 2.369 -0.240 HAEA 4DB 31 4DB HAEB HAEB H 0 0 N N N N N N 9.603 -20.469 1.326 -4.595 2.523 0.212 HAEB 4DB 32 4DB HAF HAF H 0 1 N N N N N N 8.173 -20.731 -1.426 -4.642 -1.931 -0.571 HAF 4DB 33 4DB HAG HAG H 0 1 N N N N N N 6.806 -20.024 -3.382 -2.478 -2.989 -0.072 HAG 4DB 34 4DB HAH HAH H 0 1 N N N N N N 10.515 -17.142 -1.708 -2.928 1.941 0.080 HAH 4DB 35 4DB HAR HAR H 0 1 N N N N N N 8.109 -14.348 -5.602 2.283 -1.017 1.774 HAR 4DB 36 4DB HARA HARA H 0 0 N N N N N N 6.596 -15.250 -6.056 2.123 0.755 1.828 HARA 4DB 37 4DB HXT HOXT H 0 0 N Y N Y N Y 4.091 -16.177 -7.733 5.977 -1.026 -2.327 HOXT 4DB 38 # 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 4DB O C DOUB N N 1 4DB CA C SING N N 2 4DB C OXT SING N N 3 4DB N CA SING N N 4 4DB N H SING N N 5 4DB N H2 SING N N 6 4DB CA CB SING N N 7 4DB CA HA SING N N 8 4DB CB CAR SING N N 9 4DB CB HB SING N N 10 4DB CB HBA SING N N 11 4DB NAN CAD SING N N 12 4DB CAD HAD SING N N 13 4DB CAD HADA SING N N 14 4DB CAD HADB SING N N 15 4DB NAN CAE SING N N 16 4DB CAE HAE SING N N 17 4DB CAE HAEA SING N N 18 4DB CAE HAEB SING N N 19 4DB CAG CAF DOUB Y N 20 4DB CAF CAI SING Y N 21 4DB CAF HAF SING N N 22 4DB CAL CAG SING Y N 23 4DB CAG HAG SING N N 24 4DB CAM CAH SING Y N 25 4DB CAH CAI DOUB Y N 26 4DB CAH HAH SING N N 27 4DB CAI NAN SING N N 28 4DB OAP CAJ DOUB N N 29 4DB NAO CAJ SING N N 30 4DB CAJ CAL SING N N 31 4DB NAO CAK SING N N 32 4DB CAK OAQ DOUB N N 33 4DB CAK CAM SING N N 34 4DB CAL CAM DOUB Y N 35 4DB CAR NAO SING N N 36 4DB CAR HAR SING N N 37 4DB CAR HARA SING N N 38 4DB OXT HXT SING N N 39 # 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 4DB SMILES ACDLabs 11.02 "O=C(O)C(N)CCN2C(=O)c1ccc(cc1C2=O)N(C)C" 4DB SMILES_CANONICAL CACTVS 3.352 "CN(C)c1ccc2C(=O)N(CC[C@H](N)C(O)=O)C(=O)c2c1" 4DB SMILES CACTVS 3.352 "CN(C)c1ccc2C(=O)N(CC[CH](N)C(O)=O)C(=O)c2c1" 4DB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1ccc2c(c1)C(=O)N(C2=O)CC[C@@H](C(=O)O)N" 4DB SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1ccc2c(c1)C(=O)N(C2=O)CCC(C(=O)O)N" 4DB InChI InChI 1.03 "InChI=1S/C14H17N3O4/c1-16(2)8-3-4-9-10(7-8)13(19)17(12(9)18)6-5-11(15)14(20)21/h3-4,7,11H,5-6,15H2,1-2H3,(H,20,21)/t11-/m0/s1" 4DB InChIKey InChI 1.03 PYWIWJYKCYMUMG-NSHDSACASA-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 4DB "SYSTEMATIC NAME" ACDLabs 11.02 "(2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid" 4DB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-azanyl-4-[5-(dimethylamino)-1,3-dioxo-isoindol-2-yl]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DB "Create component" 2009-09-23 RCSB 4DB "Modify aromatic_flag" 2011-06-04 RCSB 4DB "Modify descriptor" 2011-06-04 RCSB 4DB "Modify backbone" 2023-11-03 PDBE #