data_3CT # _chem_comp.id 3CT _chem_comp.name 3-chloro-L-tyrosine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 Cl N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 215.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3CT _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 3WNA _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 3CT N N N 0 1 N N N Y Y N 31.599 5.859 -32.094 -1.854 1.290 -0.972 N 3CT 1 3CT CA CA C 0 1 N N S Y N N 30.165 5.764 -32.055 -2.318 0.009 -0.423 CA 3CT 2 3CT CB CB C 0 1 N N N N N N 29.618 5.233 -33.336 -1.519 -0.324 0.839 CB 3CT 3 3CT CG CG C 0 1 Y N N N N N 30.116 3.891 -33.793 -0.074 -0.547 0.475 CG 3CT 4 3CT CD2 CD2 C 0 1 Y N N N N N 29.489 2.710 -33.381 0.810 0.516 0.475 CD2 3CT 5 3CT CE2 CE2 C 0 1 Y N N N N N 29.930 1.459 -33.829 2.136 0.314 0.142 CE2 3CT 6 3CT CL CL CL 0 0 N N N N N N 29.261 0.172 -33.367 3.245 1.650 0.143 CL 3CT 7 3CT CZ CZ C 0 1 Y N N N N N 31.001 1.426 -34.727 2.579 -0.958 -0.193 CZ 3CT 8 3CT OH OH O 0 1 N N N N N N 31.471 0.225 -35.203 3.883 -1.160 -0.521 OH 3CT 9 3CT CE1 CE1 C 0 1 Y N N N N N 31.624 2.599 -35.142 1.691 -2.022 -0.193 CE1 3CT 10 3CT CD1 CD1 C 0 1 Y N N N N N 31.173 3.830 -34.691 0.367 -1.815 0.146 CD1 3CT 11 3CT C C C 0 1 N N N Y N Y 29.720 4.897 -30.926 -3.782 0.111 -0.079 C 3CT 12 3CT O O O 0 1 N N N Y N Y 30.508 4.110 -30.431 -4.291 1.195 0.079 O 3CT 13 3CT OXT OXT O 0 1 N Y N Y N Y 28.460 5.030 -30.517 -4.519 -1.003 0.054 OXT 3CT 14 3CT H H H 0 1 N N N Y Y N 31.934 6.217 -31.222 -2.321 1.501 -1.841 H 3CT 15 3CT H2 H2 H 0 1 N Y N Y Y N 31.989 4.952 -32.253 -1.978 2.036 -0.304 H2 3CT 16 3CT HA HA H 0 1 N N N Y N N 29.748 6.770 -31.897 -2.173 -0.778 -1.163 HA 3CT 17 3CT HB2 HB2 H 0 1 N N N N N N 29.858 5.961 -34.125 -1.593 0.503 1.545 HB2 3CT 18 3CT HB3 HB3 H 0 1 N N N N N N 28.526 5.160 -33.224 -1.922 -1.228 1.296 HB3 3CT 19 3CT HD2 HD2 H 0 1 N N N N N N 28.649 2.764 -32.705 0.463 1.506 0.736 HD2 3CT 20 3CT HH HH H 0 1 N N N N N N 30.955 -0.484 -34.839 4.449 -1.376 0.232 HH 3CT 21 3CT HE1 HE1 H 0 1 N N N N N N 32.464 2.550 -35.819 2.033 -3.013 -0.454 HE1 3CT 22 3CT HD1 HD1 H 0 1 N N N N N N 31.643 4.739 -35.037 -0.326 -2.644 0.147 HD1 3CT 23 3CT HXT HXT H 0 1 N Y N Y N Y 28.294 4.428 -29.802 -5.453 -0.887 0.275 HXT 3CT 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 3CT OH CZ SING N N 1 3CT CE1 CZ DOUB Y N 2 3CT CE1 CD1 SING Y N 3 3CT CZ CE2 SING Y N 4 3CT CD1 CG DOUB Y N 5 3CT CE2 CD2 DOUB Y N 6 3CT CE2 CL SING N N 7 3CT CG CD2 SING Y N 8 3CT CG CB SING N N 9 3CT CB CA SING N N 10 3CT N CA SING N N 11 3CT CA C SING N N 12 3CT C O DOUB N N 13 3CT C OXT SING N N 14 3CT N H SING N N 15 3CT N H2 SING N N 16 3CT CA HA SING N N 17 3CT CB HB2 SING N N 18 3CT CB HB3 SING N N 19 3CT CD2 HD2 SING N N 20 3CT OH HH SING N N 21 3CT CE1 HE1 SING N N 22 3CT CD1 HD1 SING N N 23 3CT OXT HXT 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 3CT SMILES ACDLabs 12.01 "Clc1cc(ccc1O)CC(C(=O)O)N" 3CT InChI InChI 1.03 "InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" 3CT InChIKey InChI 1.03 ACWBBAGYTKWBCD-ZETCQYMHSA-N 3CT SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O" 3CT SMILES CACTVS 3.385 "N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O" 3CT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O" 3CT SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1CC(C(=O)O)N)Cl)O" # 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 3CT "SYSTEMATIC NAME" ACDLabs 12.01 3-chloro-L-tyrosine 3CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(3-chloranyl-4-oxidanyl-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 3CT "Create component" 2013-12-18 PDBJ 3CT "Initial release" 2015-08-19 RCSB 3CT "Modify backbone" 2023-11-03 PDBE #