data_108 # _chem_comp.id 108 _chem_comp.name "2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 237.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 108 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1G3D _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 108 C1 C1 C 0 1 Y N N 43.987 -2.697 26.326 0.062 -0.026 2.921 C1 108 1 108 C2 C2 C 0 1 Y N N 43.347 -3.241 27.436 0.629 0.346 1.702 C2 108 2 108 C3 C3 C 0 1 Y N N 43.198 -2.508 28.620 -0.168 0.489 0.588 C3 108 3 108 C4 C4 C 0 1 Y N N 43.703 -1.210 28.678 -1.537 0.269 0.679 C4 108 4 108 C5 C5 C 0 1 Y N N 44.339 -0.674 27.564 -2.104 -0.106 1.890 C5 108 5 108 C6 C6 C 0 1 Y N N 44.480 -1.405 26.404 -1.312 -0.252 3.008 C6 108 6 108 C7 C7 C 0 1 N N N 42.522 -3.120 29.750 0.442 0.892 -0.729 C7 108 7 108 C8 C8 C 0 1 N N N 44.213 -3.492 25.132 0.916 -0.182 4.119 C8 108 8 108 O1 O1 O 0 1 N N N 43.621 -0.401 29.754 -2.320 0.412 -0.420 O1 108 9 108 N1 N1 N 0 1 N N N 44.613 -2.906 24.012 0.354 -0.550 5.322 N1 108 10 108 N2 N2 N 0 1 N N N 44.027 -4.804 25.156 2.199 0.028 4.036 N2 108 11 108 N N N 0 1 N N N 42.318 -2.543 30.902 0.189 -0.154 -1.727 N 108 12 108 CA CA C 0 1 N N S 41.619 -3.318 31.925 0.808 0.298 -2.980 CA 108 13 108 CB CB C 0 1 N N N 42.580 -4.292 32.589 2.254 -0.197 -3.043 CB 108 14 108 C C C 0 1 N N N 40.993 -2.406 32.973 0.036 -0.255 -4.150 C 108 15 108 O O O 0 1 N N N 40.261 -2.911 33.833 -0.930 -0.955 -3.959 O 108 16 108 OXT OXT O 0 1 N N N 41.274 -1.153 32.890 0.421 0.028 -5.404 OXT 108 17 108 H2 H2 H 0 1 N N N 42.951 -4.269 27.376 1.693 0.521 1.631 H2 108 18 108 H5 H5 H 0 1 N N N 44.740 0.352 27.601 -3.168 -0.281 1.956 H5 108 19 108 H6 H6 H 0 1 N N N 44.989 -0.954 25.535 -1.754 -0.541 3.950 H6 108 20 108 H71 1H7 H 0 1 N N N 41.526 -3.462 29.381 1.517 1.024 -0.605 H71 108 21 108 H72 2H7 H 0 1 N N N 43.051 -4.078 29.960 -0.001 1.829 -1.064 H72 108 22 108 HO1 HO1 H 0 1 N N N 43.965 0.483 29.793 -2.618 1.332 -0.433 HO1 108 23 108 HN11 1HN1 H 0 0 N N N 44.771 -3.464 23.173 0.914 -0.652 6.108 HN11 108 24 108 HN12 2HN1 H 0 0 N N N 45.460 -2.374 24.210 -0.600 -0.707 5.384 HN12 108 25 108 HN2 HN2 H 0 1 N N N 43.081 -5.184 25.137 2.759 -0.074 4.822 HN2 108 26 108 H H H 0 1 N N N 41.831 -1.658 30.756 -0.807 -0.170 -1.884 H 108 27 108 HA HA H 0 1 N N N 40.800 -3.889 31.428 0.795 1.387 -3.019 HA 108 28 108 HB1 1HB H 0 1 N N N 42.046 -4.883 33.369 2.267 -1.286 -3.004 HB1 108 29 108 HB2 2HB H 0 1 N N N 43.090 -4.947 31.845 2.713 0.138 -3.973 HB2 108 30 108 HB3 3HB H 0 1 N N N 43.480 -3.776 32.998 2.812 0.203 -2.197 HB3 108 31 108 HXT HXT H 0 1 N N N 40.883 -0.584 33.543 -0.073 -0.326 -6.154 HXT 108 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 108 C1 C2 DOUB Y N 1 108 C1 C6 SING Y N 2 108 C1 C8 SING N N 3 108 C2 C3 SING Y N 4 108 C2 H2 SING N N 5 108 C3 C4 DOUB Y N 6 108 C3 C7 SING N N 7 108 C4 C5 SING Y N 8 108 C4 O1 SING N N 9 108 C5 C6 DOUB Y N 10 108 C5 H5 SING N N 11 108 C6 H6 SING N N 12 108 C7 N SING N N 13 108 C7 H71 SING N N 14 108 C7 H72 SING N N 15 108 C8 N1 SING N N 16 108 C8 N2 DOUB N N 17 108 O1 HO1 SING N N 18 108 N1 HN11 SING N N 19 108 N1 HN12 SING N N 20 108 N2 HN2 SING N N 21 108 N CA SING N N 22 108 N H SING N N 23 108 CA CB SING N N 24 108 CA C SING N N 25 108 CA HA SING N N 26 108 CB HB1 SING N N 27 108 CB HB2 SING N N 28 108 CB HB3 SING N N 29 108 C O DOUB N N 30 108 C OXT SING N N 31 108 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 108 SMILES ACDLabs 10.04 "O=C(O)C(NCc1cc(ccc1O)C(=[N@H])N)C" 108 SMILES_CANONICAL CACTVS 3.341 "C[C@H](NCc1cc(ccc1O)C(N)=N)C(O)=O" 108 SMILES CACTVS 3.341 "C[CH](NCc1cc(ccc1O)C(N)=N)C(O)=O" 108 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NCc1cc(ccc1O)C(=N)N" 108 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NCc1cc(ccc1O)C(=N)N" 108 InChI InChI 1.03 "InChI=1S/C11H15N3O3/c1-6(11(16)17)14-5-8-4-7(10(12)13)2-3-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/t6-/m0/s1" 108 InChIKey InChI 1.03 CUGPJCUEKAARCR-LURJTMIESA-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 108 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(5-carbamimidoyl-2-hydroxybenzyl)-L-alanine" 108 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(5-carbamimidoyl-2-hydroxy-phenyl)methylamino]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 108 "Create component" 2000-10-30 RCSB 108 "Modify descriptor" 2011-06-04 RCSB #