data_4OO # _chem_comp.id 4OO _chem_comp.name 4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-04-29 _chem_comp.pdbx_modified_date 2015-09-11 _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 207.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OO _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 4ZIN _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 4OO N1 N1 N 0 1 N N N 19.373 8.937 -25.070 -3.833 0.608 -0.347 N1 4OO 1 4OO N2 N2 N 1 1 N N N 19.177 10.166 -25.048 -4.489 -0.291 -0.189 N2 4OO 2 4OO N3 N3 N 0 1 N N N 18.960 11.446 -25.020 -5.146 -1.189 -0.030 N3 4OO 3 4OO C C1 C 0 1 N N N 12.614 5.693 -23.369 3.881 -0.088 -0.136 C 4OO 4 4OO O O1 O 0 1 N N N 11.913 4.967 -24.046 4.472 -1.105 0.140 O 4OO 5 4OO CA C2 C 0 1 N N S 14.077 5.756 -23.569 2.401 -0.130 -0.415 CA 4OO 6 4OO N N4 N 0 1 N N N 14.732 4.453 -23.767 2.006 -1.502 -0.761 N 4OO 7 4OO CB C3 C 0 1 N N N 14.248 6.612 -24.822 1.634 0.323 0.829 CB 4OO 8 4OO CG C4 C 0 1 Y N N 15.595 7.231 -24.874 0.163 0.400 0.512 CG 4OO 9 4OO CD2 C5 C 0 1 Y N N 16.589 6.638 -25.642 -0.375 1.585 0.025 CD2 4OO 10 4OO CE2 C6 C 0 1 Y N N 17.848 7.186 -25.703 -1.704 1.670 -0.266 CE2 4OO 11 4OO CZ C7 C 0 1 Y N N 18.123 8.347 -25.006 -2.539 0.540 -0.069 CZ 4OO 12 4OO CE1 C8 C 0 1 Y N N 17.116 8.977 -24.253 -1.975 -0.662 0.429 CE1 4OO 13 4OO CD1 C9 C 0 1 Y N N 15.857 8.401 -24.161 -0.641 -0.717 0.706 CD1 4OO 14 4OO H1 H1 H 0 1 N N N 18.049 11.664 -24.670 -5.273 -1.829 -0.748 H1 4OO 15 4OO H3 H3 H 0 1 N N N 14.541 6.276 -22.718 2.169 0.536 -1.247 H3 4OO 16 4OO H4 H4 H 0 1 N N N 14.619 3.894 -22.945 2.450 -1.801 -1.617 H4 4OO 17 4OO H5 H5 H 0 1 N N N 14.316 3.986 -24.547 2.210 -2.138 -0.006 H5 4OO 18 4OO H7 H7 H 0 1 N N N 13.488 7.408 -24.819 1.795 -0.392 1.636 H7 4OO 19 4OO H8 H8 H 0 1 N N N 14.111 5.978 -25.710 1.991 1.306 1.138 H8 4OO 20 4OO H9 H9 H 0 1 N N N 16.370 5.737 -26.197 0.264 2.443 -0.124 H9 4OO 21 4OO H10 H10 H 0 1 N N N 18.618 6.712 -26.293 -2.119 2.592 -0.644 H10 4OO 22 4OO H11 H11 H 0 1 N N N 17.322 9.908 -23.747 -2.598 -1.530 0.585 H11 4OO 23 4OO H12 H12 H 0 1 N N N 15.092 8.852 -23.547 -0.207 -1.632 1.081 H12 4OO 24 4OO O1 O2 O 0 1 N Y N 12.111 6.514 -22.469 4.543 1.078 -0.194 O1 4OO 25 4OO H13 H13 H 0 1 N N N 11.165 6.430 -22.457 5.491 1.055 -0.007 H13 4OO 26 # 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 4OO CE2 CD2 DOUB Y N 1 4OO CE2 CZ SING Y N 2 4OO CD2 CG SING Y N 3 4OO N1 N2 DOUB N N 4 4OO N1 CZ SING N N 5 4OO N2 N3 DOUB N N 6 4OO CZ CE1 DOUB Y N 7 4OO CG CB SING N N 8 4OO CG CD1 DOUB Y N 9 4OO CB CA SING N N 10 4OO CE1 CD1 SING Y N 11 4OO O C DOUB N N 12 4OO N CA SING N N 13 4OO CA C SING N N 14 4OO N3 H1 SING N N 15 4OO CA H3 SING N N 16 4OO N H4 SING N N 17 4OO N H5 SING N N 18 4OO CB H7 SING N N 19 4OO CB H8 SING N N 20 4OO CD2 H9 SING N N 21 4OO CE2 H10 SING N N 22 4OO CE1 H11 SING N N 23 4OO CD1 H12 SING N N 24 4OO C O1 SING N N 25 4OO O1 H13 SING N N 26 # 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 4OO SMILES ACDLabs 12.01 "N(=[N+]=N)\c1ccc(CC(C(O)=O)N)cc1" 4OO InChI InChI 1.03 "InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8,11H,5,10H2/p+1/t8-/m0/s1" 4OO InChIKey InChI 1.03 PELCQEFOHMFUSP-QMMMGPOBSA-O 4OO SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(cc1)N=[N+]=N)C(O)=O" 4OO SMILES CACTVS 3.385 "N[CH](Cc1ccc(cc1)N=[N+]=N)C(O)=O" 4OO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C[C@@H](C(=O)O)N)N=[N+]=N" 4OO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(C(=O)O)N)N=[N+]=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 4OO "SYSTEMATIC NAME" ACDLabs 12.01 4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine 4OO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "azanylidene-[4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]imino-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4OO "Create component" 2015-04-29 EBI 4OO "Initial release" 2015-09-16 RCSB #