data_AZY # _chem_comp.id AZY _chem_comp.name 3-AZIDO-L-TYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N4 O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-11 _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 222.201 _chem_comp.one_letter_code Y _chem_comp.three_letter_code AZY _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 ? _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 AZY OXT OXT O 0 1 N Y N 5.074 28.195 17.788 3.913 1.734 0.116 OXT AZY 1 AZY C C C 0 1 N N N 5.471 28.307 16.608 3.685 0.427 -0.088 C AZY 2 AZY O O O 0 1 N N N 4.759 28.479 15.596 4.596 -0.363 -0.018 O AZY 3 AZY CA CA C 0 1 N N S 6.984 28.237 16.396 2.292 -0.055 -0.404 CA AZY 4 AZY N N N 0 1 N N N 7.289 27.745 15.043 2.364 -1.377 -1.039 N AZY 5 AZY CB CB C 0 1 N N N 7.566 29.639 16.597 1.481 -0.154 0.890 CB AZY 6 AZY CG CG C 0 1 Y N N 9.097 29.598 16.568 0.056 -0.517 0.562 CG AZY 7 AZY CD2 CD2 C 0 1 Y N N 9.782 28.930 17.578 -0.848 0.473 0.328 CD2 AZY 8 AZY CD1 CD1 C 0 1 Y N N 9.795 30.166 15.505 -0.309 -1.856 0.499 CD1 AZY 9 AZY CE1 CE1 C 0 1 Y N N 11.182 30.045 15.453 -1.606 -2.237 0.202 CE1 AZY 10 AZY CZ CZ C 0 1 Y N N 11.864 29.364 16.457 -2.572 -1.276 -0.041 CZ AZY 11 AZY OH OH O 0 1 N N N 13.212 29.197 16.376 -3.845 -1.637 -0.333 OH AZY 12 AZY CE2 CE2 C 0 1 Y N N 11.168 28.809 17.528 -2.192 0.141 0.019 CE2 AZY 13 AZY N1 N1 N 0 1 N N N 11.802 28.177 18.515 -3.086 1.090 -0.211 N1 AZY 14 AZY N2 N2 N 1 1 N N N 12.916 28.042 18.527 -2.783 2.171 -0.162 N2 AZY 15 AZY N3 N3 N -1 1 N N N 14.028 27.898 18.545 -2.480 3.253 -0.113 N3 AZY 16 AZY HXT HXT H 0 1 N Y N 4.127 28.261 17.811 4.822 1.996 0.315 HXT AZY 17 AZY HA HA H 0 1 N N N 7.431 27.539 17.119 1.810 0.649 -1.082 HA AZY 18 AZY HN1 1HN H 0 1 N N N 7.358 28.519 14.414 2.840 -1.326 -1.928 HN1 AZY 19 AZY HN2 2HN H 0 1 N N N 8.157 27.248 15.057 2.808 -2.048 -0.430 HN2 AZY 20 AZY HB1 1HB H 0 1 N N N 7.209 30.296 15.790 1.913 -0.922 1.532 HB1 AZY 21 AZY HB2 2HB H 0 1 N N N 7.240 30.021 17.575 1.502 0.806 1.406 HB2 AZY 22 AZY HD2 HD2 H 0 1 N N N 9.235 28.503 18.406 -0.544 1.508 0.378 HD2 AZY 23 AZY HD1 HD1 H 0 1 N N N 9.265 30.696 14.727 0.435 -2.617 0.686 HD1 AZY 24 AZY HE1 HE1 H 0 1 N N N 11.730 30.481 14.631 -1.864 -3.284 0.159 HE1 AZY 25 AZY HOH HOH H 0 1 N N N 13.472 29.158 15.463 -4.416 -1.727 0.442 HOH AZY 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 AZY OXT C SING N N 1 AZY OXT HXT SING N N 2 AZY C O DOUB N N 3 AZY C CA SING N N 4 AZY CA N SING N N 5 AZY CA CB SING N N 6 AZY CA HA SING N N 7 AZY N HN1 SING N N 8 AZY N HN2 SING N N 9 AZY CB CG SING N N 10 AZY CB HB1 SING N N 11 AZY CB HB2 SING N N 12 AZY CG CD1 SING Y N 13 AZY CG CD2 DOUB Y N 14 AZY CD2 CE2 SING Y N 15 AZY CD2 HD2 SING N N 16 AZY CD1 CE1 DOUB Y N 17 AZY CD1 HD1 SING N N 18 AZY CE1 CZ SING Y N 19 AZY CE1 HE1 SING N N 20 AZY CZ OH SING N N 21 AZY CZ CE2 DOUB Y N 22 AZY OH HOH SING N N 23 AZY CE2 N1 SING N N 24 AZY N1 N2 DOUB N N 25 AZY N2 N3 DOUB 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 AZY SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccc(O)c(\N=[N+]=[N-])c1" AZY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O" AZY SMILES CACTVS 3.341 "N[CH](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O" AZY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)N=[N+]=[N-])O" AZY SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)N=[N+]=[N-])O" AZY InChI InChI 1.03 "InChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1" AZY InChIKey InChI 1.03 VGCRDUSYLLNJSS-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 AZY "SYSTEMATIC NAME" ACDLabs 10.04 3-azido-L-tyrosine AZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3-azido-4-hydroxy-phenyl)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 AZY "Create component" 2007-07-11 RCSB AZY "Modify descriptor" 2011-06-04 RCSB #