data_0AF # _chem_comp.id 0AF _chem_comp.name 7-hydroxy-L-tryptophan _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-11 _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 220.225 _chem_comp.one_letter_code W _chem_comp.three_letter_code 0AF _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 1MAE _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.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 0AF N N N 0 1 N N N Y Y N 13.456 68.398 92.573 -1.740 1.171 -0.961 N 0AF 1 0AF CA CA C 0 1 N N S Y N N 12.900 69.560 93.216 -2.300 -0.091 -0.457 CA 0AF 2 0AF C C C 0 1 N N N Y N Y 13.023 70.621 92.165 -3.760 0.101 -0.134 C 0AF 3 0AF O O O 0 1 N N N Y N Y 13.829 70.473 91.258 -4.198 1.212 0.047 O 0AF 4 0AF CB CB C 0 1 N N N N N N 13.461 69.948 94.585 -1.549 -0.513 0.807 CB 0AF 5 0AF CG CG C 0 1 Y N N N N N 14.956 70.061 94.641 -0.116 -0.824 0.460 CG 0AF 6 0AF CD1 CD1 C 0 1 Y N N N N N 15.627 71.182 94.340 0.394 -2.034 0.181 CD1 0AF 7 0AF CD2 CD2 C 0 1 Y N N N N N 15.971 69.053 95.011 0.983 0.139 0.356 CD2 0AF 8 0AF NE1 NE1 N 0 1 Y N N N N N 16.959 70.973 94.492 1.731 -1.925 -0.087 NE1 0AF 9 0AF CE2 CE2 C 0 1 Y N N N N N 17.207 69.699 94.886 2.122 -0.608 0.012 CE2 0AF 10 0AF CE3 CE3 C 0 1 Y N N N N N 15.993 67.686 95.384 1.081 1.523 0.524 CE3 0AF 11 0AF CZ2 CZ2 C 0 1 Y N N N N N 18.417 69.056 95.145 3.343 0.047 -0.160 CZ2 0AF 12 0AF O1 O1 O 0 1 N N N N N N 19.442 69.669 95.022 4.456 -0.658 -0.494 O1 0AF 13 0AF CZ3 CZ3 C 0 1 Y N N N N N 17.180 67.075 95.688 2.284 2.146 0.353 CZ3 0AF 14 0AF CH2 CH2 C 0 1 Y N N N N N 18.395 67.716 95.559 3.414 1.417 0.011 CH2 0AF 15 0AF OXT OXT O 0 1 N Y N Y N Y 12.161 71.614 92.168 -4.573 -0.964 -0.047 OXT 0AF 16 0AF H HN1 H 0 1 N N N Y Y N 13.585 68.585 91.599 -2.176 1.438 -1.831 HN1 0AF 17 0AF H2 HN2 H 0 1 N Y N Y Y N 14.338 68.177 92.989 -1.826 1.904 -0.273 HN2 0AF 18 0AF HA HA H 0 1 N N N Y N N 11.863 69.368 93.530 -2.195 -0.864 -1.218 HA 0AF 19 0AF HBC1 HBC1 H 0 0 N N N N N N 13.040 70.928 94.855 -1.579 0.297 1.536 HBC1 0AF 20 0AF HBC2 HBC2 H 0 0 N N N N N N 13.181 69.141 95.279 -2.021 -1.400 1.230 HBC2 0AF 21 0AF HXT HXT H 0 1 N Y N Y N Y 12.285 72.144 91.389 -5.501 -0.791 0.162 HXT 0AF 22 0AF HD1 HD1 H 0 1 N N N N N N 15.176 72.111 94.024 -0.168 -2.956 0.171 HD1 0AF 23 0AF HE1 HE1 H 0 1 N N N N N N 17.663 71.665 94.335 2.316 -2.665 -0.315 HE1 0AF 24 0AF HE3 HE3 H 0 1 N N N N N N 15.071 67.125 95.429 0.206 2.099 0.789 HE3 0AF 25 0AF HZ3 HZ3 H 0 1 N N N N N N 17.165 66.055 96.041 2.356 3.216 0.483 HZ3 0AF 26 0AF H1 H1 H 0 1 N N N N N N 19.606 69.831 94.100 4.595 -0.746 -1.447 H1 0AF 27 0AF HH2 HH2 H 0 1 N N N N N N 19.316 67.194 95.774 4.359 1.924 -0.122 HH2 0AF 28 # 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 0AF N CA SING N N 1 0AF N H SING N N 2 0AF N H2 SING N N 3 0AF CA C SING N N 4 0AF CA CB SING N N 5 0AF CA HA SING N N 6 0AF C O DOUB N N 7 0AF C OXT SING N N 8 0AF CB CG SING N N 9 0AF CB HBC1 SING N N 10 0AF CB HBC2 SING N N 11 0AF CG CD1 DOUB Y N 12 0AF CG CD2 SING Y N 13 0AF CD1 NE1 SING Y N 14 0AF CD1 HD1 SING N N 15 0AF CD2 CE2 DOUB Y N 16 0AF CD2 CE3 SING Y N 17 0AF NE1 CE2 SING Y N 18 0AF NE1 HE1 SING N N 19 0AF CE2 CZ2 SING Y N 20 0AF CE3 CZ3 DOUB Y N 21 0AF CE3 HE3 SING N N 22 0AF CZ2 O1 SING N N 23 0AF CZ2 CH2 DOUB Y N 24 0AF O1 H1 SING N N 25 0AF CZ3 CH2 SING Y N 26 0AF CZ3 HZ3 SING N N 27 0AF CH2 HH2 SING N N 28 0AF OXT HXT SING N N 29 # 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 0AF SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1cccc(O)c1nc2" 0AF SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O" 0AF SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2c(O)cccc12)C(O)=O" 0AF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c[nH]c2c(c1)O)C[C@@H](C(=O)O)N" 0AF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c[nH]c2c(c1)O)CC(C(=O)O)N" 0AF InChI InChI 1.03 "InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)/t8-/m0/s1" 0AF InChIKey InChI 1.03 VQSRKJZICBNQJG-QMMMGPOBSA-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 0AF "SYSTEMATIC NAME" ACDLabs 10.04 7-hydroxy-L-tryptophan 0AF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)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 0AF "Create component" 2007-11-11 RCSB 0AF "Modify descriptor" 2011-06-04 RCSB 0AF "Modify leaving atom flag" 2013-06-26 RCSB 0AF "Modify backbone" 2023-11-03 PDBE #