data_GUS # _chem_comp.id GUS _chem_comp.name "(E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms m-guanidinosalicylidene-L-alanine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 250.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUS _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 3AAS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 GUS C C C 0 1 N N N -0.574 18.800 21.280 -4.189 0.552 0.634 C GUS 1 GUS N N N 0 1 N N N -1.173 16.828 19.923 -2.024 0.086 -0.359 N GUS 2 GUS O O O 0 1 N N N -0.844 19.935 21.730 -3.949 -0.387 1.356 O GUS 3 GUS CA CA C 0 1 N N S -1.576 18.192 20.297 -3.192 0.969 -0.416 CA GUS 4 GUS CB CB C 0 1 N N N -2.960 18.148 20.946 -3.838 0.871 -1.800 CB GUS 5 GUS NAA NAA N 0 1 N N N -2.554 14.261 14.158 3.457 1.822 -0.697 NAA GUS 6 GUS CAB CAB C 0 1 N N N -2.598 13.008 14.599 4.288 1.165 0.062 CAB GUS 7 GUS NAC NAC N 0 1 N N N -2.452 12.696 15.863 3.960 -0.094 0.512 NAC GUS 8 GUS CAD CAD C 0 1 Y N N -1.883 13.119 16.989 2.689 -0.622 0.252 CAD GUS 9 GUS CAE CAE C 0 1 Y N N -0.996 12.324 17.708 2.533 -1.989 0.052 CAE GUS 10 GUS CAF CAF C 0 1 Y N N -0.394 12.819 18.859 1.283 -2.517 -0.204 CAF GUS 11 GUS NAG NAG N 0 1 N N N -2.808 12.019 13.733 5.493 1.728 0.412 NAG GUS 12 GUS CAH CAH C 0 1 Y N N -2.165 14.403 17.437 1.589 0.219 0.199 CAH GUS 13 GUS CAI CAI C 0 1 Y N N -1.566 14.902 18.585 0.323 -0.309 -0.061 CAI GUS 14 GUS CAJ CAJ C 0 1 Y N N -0.674 14.107 19.299 0.175 -1.688 -0.266 CAJ GUS 15 GUS OAK OAK O 0 1 N N N -0.068 14.585 20.419 -1.053 -2.210 -0.520 OAK GUS 16 GUS CAL CAL C 0 1 N N N -1.848 16.209 18.975 -0.852 0.579 -0.118 CAL GUS 17 GUS OXT OXT O 0 1 N N N 0.439 18.122 21.559 -5.346 1.219 0.763 OXT GUS 18 GUS HA HA H 0 1 N N N -1.603 18.815 19.391 -2.880 1.997 -0.233 HA GUS 19 GUS HB HB H 0 1 N N N -3.682 17.711 20.241 -3.116 1.173 -2.560 HB GUS 20 GUS HBA HBA H 0 1 N N N -2.918 17.532 21.857 -4.150 -0.157 -1.984 HBA GUS 21 GUS HBB HBB H 0 1 N N N -3.275 19.169 21.208 -4.707 1.528 -1.843 HBB GUS 22 GUS HNAA HNAA H 0 0 N N N -2.692 14.315 13.169 3.688 2.710 -1.014 HNAA GUS 23 GUS HNAC HNAC H 0 0 N N N -2.938 11.841 16.045 4.610 -0.615 1.009 HNAC GUS 24 GUS HAE HAE H 0 1 N N N -0.775 11.322 17.372 3.393 -2.640 0.098 HAE GUS 25 GUS HAF HAF H 0 1 N N N 0.295 12.199 19.414 1.169 -3.580 -0.358 HAF GUS 26 GUS HNAG HNAG H 0 0 N N N -2.850 11.073 14.055 5.687 2.647 0.169 HNAG GUS 27 GUS HNAB HNAB H 0 0 N N N -2.924 12.222 12.761 6.148 1.207 0.902 HNAB GUS 28 GUS HAH HAH H 0 1 N N N -2.859 15.020 16.885 1.711 1.280 0.359 HAH GUS 29 GUS HOAK HOAK H 0 0 N N N -0.363 15.473 20.585 -1.540 -2.472 0.273 HOAK GUS 30 GUS HAL HAL H 0 1 N N N -2.651 16.736 18.481 -0.734 1.641 0.041 HAL GUS 31 GUS HXT HXT H 0 1 N N N 0.983 18.602 22.173 -5.956 0.912 1.448 HXT GUS 32 # # 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 GUS C O DOUB N N 1 GUS C CA SING N N 2 GUS C OXT SING N N 3 GUS N CA SING N N 4 GUS N CAL DOUB N N 5 GUS CA CB SING N N 6 GUS NAA CAB DOUB N N 7 GUS CAB NAC SING N N 8 GUS CAB NAG SING N N 9 GUS NAC CAD SING N N 10 GUS CAD CAE DOUB Y N 11 GUS CAD CAH SING Y N 12 GUS CAE CAF SING Y N 13 GUS CAF CAJ DOUB Y N 14 GUS CAH CAI DOUB Y N 15 GUS CAI CAJ SING Y N 16 GUS CAI CAL SING N N 17 GUS CAJ OAK SING N N 18 GUS CA HA SING N N 19 GUS CB HB SING N N 20 GUS CB HBA SING N N 21 GUS CB HBB SING N N 22 GUS NAA HNAA SING N N 23 GUS NAC HNAC SING N N 24 GUS CAE HAE SING N N 25 GUS CAF HAF SING N N 26 GUS NAG HNAG SING N N 27 GUS NAG HNAB SING N N 28 GUS CAH HAH SING N N 29 GUS OAK HOAK SING N N 30 GUS CAL HAL SING N N 31 GUS OXT HXT SING N N 32 # # 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 GUS SMILES_CANONICAL CACTVS 3.352 "C[C@H](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O" GUS SMILES CACTVS 3.352 "C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O" GUS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/Nc1ccc(c(c1)/C=N/[C@@H](C)C(=O)O)O" GUS SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(=O)O)N=Cc1cc(ccc1O)NC(=N)N" GUS InChI InChI 1.03 "InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1" GUS InChIKey InChI 1.03 XIDJFBOMDZEVTM-JHKKWMAKSA-N # _pdbx_chem_comp_identifier.comp_id GUS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]propanoic 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 GUS "Create component" 2009-12-03 PDBJ GUS "Modify aromatic_flag" 2011-06-04 RCSB GUS "Modify descriptor" 2011-06-04 RCSB GUS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GUS _pdbx_chem_comp_synonyms.name m-guanidinosalicylidene-L-alanine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##