data_LO1 # _chem_comp.id LO1 _chem_comp.name "[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID," _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-28 _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 194.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LO1 _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 1WAX _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 LO1 C1 C1 C 0 1 N N N 42.489 16.710 64.108 -0.002 -0.062 -3.564 C1 LO1 1 LO1 O1 O1 O 0 1 N N N 43.698 17.138 64.107 -1.109 0.178 -3.997 O1 LO1 2 LO1 OXT OXT O 0 1 N N N 41.468 17.354 63.665 1.018 -0.279 -4.413 OXT LO1 3 LO1 C2 C2 C 0 1 N N N 42.250 15.377 64.680 0.226 -0.117 -2.090 C2 LO1 4 LO1 O2 O2 O 0 1 N N N 41.702 14.561 63.960 1.334 -0.358 -1.657 O2 LO1 5 LO1 "C1'" "C1'" C 0 1 Y N N 42.603 14.060 66.772 -0.561 0.161 0.135 "C1'" LO1 6 LO1 "C2'" "C2'" C 0 1 Y N N 43.500 13.971 67.827 -1.521 -0.298 1.027 "C2'" LO1 7 LO1 "C3'" "C3'" C 0 1 Y N N 43.486 12.869 68.661 -1.285 -0.234 2.386 "C3'" LO1 8 LO1 "C4'" "C4'" C 0 1 Y N N 42.577 11.859 68.451 -0.095 0.285 2.860 "C4'" LO1 9 LO1 "C5'" "C5'" C 0 1 Y N N 41.669 11.940 67.413 0.860 0.749 1.974 "C5'" LO1 10 LO1 "C6'" "C6'" C 0 1 Y N N 41.673 13.035 66.568 0.633 0.684 0.614 "C6'" LO1 11 LO1 C C C 0 1 N N N 42.573 10.675 69.368 0.158 0.353 4.343 C LO1 12 LO1 N1 N1 N 0 1 N N N 41.526 10.951 70.349 0.809 -0.887 4.786 N1 LO1 13 LO1 N7 N7 N 0 1 N N N 42.673 15.207 65.965 -0.796 0.099 -1.240 N7 LO1 14 LO1 HXT HXT H 0 1 N N N 40.572 17.037 63.665 0.870 -0.243 -5.368 HXT LO1 15 LO1 "H2'" "H2'" H 0 1 N N N 44.227 14.783 68.001 -2.451 -0.705 0.658 "H2'" LO1 16 LO1 "H3'" "H3'" H 0 1 N N N 44.204 12.800 69.495 -2.031 -0.592 3.080 "H3'" LO1 17 LO1 "H5'" "H5'" H 0 1 N N N 40.938 11.129 67.257 1.789 1.155 2.347 "H5'" LO1 18 LO1 "H6'" "H6'" H 0 1 N N N 40.948 13.100 65.739 1.382 1.042 -0.076 "H6'" LO1 19 LO1 HC1 1HC H 0 1 N N N 43.567 10.454 69.822 -0.788 0.474 4.869 HC1 LO1 20 LO1 HC2 2HC H 0 1 N N N 42.451 9.699 68.842 0.807 1.201 4.563 HC2 LO1 21 LO1 H1N1 1H1N H 0 0 N N N 41.472 11.764 70.962 0.958 -0.798 5.780 H1N1 LO1 22 LO1 H1N2 2H1N H 0 0 N N N 41.372 10.452 71.225 0.136 -1.628 4.660 H1N2 LO1 23 LO1 H7 H7 H 0 1 N N N 43.099 16.025 66.400 -1.696 0.213 -1.584 H7 LO1 24 # 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 LO1 C1 O1 DOUB N N 1 LO1 C1 OXT SING N N 2 LO1 C1 C2 SING N N 3 LO1 OXT HXT SING N N 4 LO1 C2 O2 DOUB N N 5 LO1 C2 N7 SING N N 6 LO1 "C1'" "C2'" DOUB Y N 7 LO1 "C1'" "C6'" SING Y N 8 LO1 "C1'" N7 SING N N 9 LO1 "C2'" "C3'" SING Y N 10 LO1 "C2'" "H2'" SING N N 11 LO1 "C3'" "C4'" DOUB Y N 12 LO1 "C3'" "H3'" SING N N 13 LO1 "C4'" "C5'" SING Y N 14 LO1 "C4'" C SING N N 15 LO1 "C5'" "C6'" DOUB Y N 16 LO1 "C5'" "H5'" SING N N 17 LO1 "C6'" "H6'" SING N N 18 LO1 C N1 SING N N 19 LO1 C HC1 SING N N 20 LO1 C HC2 SING N N 21 LO1 N1 H1N1 SING N N 22 LO1 N1 H1N2 SING N N 23 LO1 N7 H7 SING N N 24 # 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 LO1 SMILES ACDLabs 10.04 "O=C(Nc1ccc(cc1)CN)C(=O)O" LO1 SMILES_CANONICAL CACTVS 3.341 "NCc1ccc(NC(=O)C(O)=O)cc1" LO1 SMILES CACTVS 3.341 "NCc1ccc(NC(=O)C(O)=O)cc1" LO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN)NC(=O)C(=O)O" LO1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN)NC(=O)C(=O)O" LO1 InChI InChI 1.03 "InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)" LO1 InChIKey InChI 1.03 RKILOCCSAVHHJT-UHFFFAOYSA-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 LO1 "SYSTEMATIC NAME" ACDLabs 10.04 "{[4-(aminomethyl)phenyl]amino}(oxo)acetic acid" LO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-(aminomethyl)phenyl]amino]-2-oxo-ethanoic 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 LO1 "Create component" 2004-10-28 EBI LO1 "Modify descriptor" 2011-06-04 RCSB #