data_1TQ # _chem_comp.id 1TQ _chem_comp.name "6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H13 N3 O4" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-22 _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 263.249 _chem_comp.one_letter_code W _chem_comp.three_letter_code 1TQ _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 ? _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.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 1TQ N N N 0 1 N N N Y Y N 3.049 -6.543 47.189 -4.379 2.520 5.380 N 1TQ 1 1TQ CA CA C 0 1 N N S Y N N 3.895 -5.913 48.168 -3.676 1.440 6.026 CA 1TQ 2 1TQ C C C 0 1 N N N Y N Y 2.955 -5.369 49.250 -4.070 1.327 7.491 C 1TQ 3 1TQ O O O 0 1 N N N Y N Y 1.733 -5.270 49.014 -4.342 2.300 8.187 O 1TQ 4 1TQ CB CB C 0 1 N N N N N N 4.845 -4.858 47.559 -2.146 1.616 5.874 CB 1TQ 5 1TQ CG CG C 0 1 Y N N N N N 4.238 -3.731 46.789 -1.378 0.362 6.017 CG 1TQ 6 1TQ CD1 CD1 C 0 1 Y N N N N N 3.946 -2.533 47.306 -1.049 -0.500 4.997 CD1 1TQ 7 1TQ CD2 CD2 C 0 1 Y N N N N N 3.909 -3.636 45.374 -0.847 -0.172 7.224 CD2 1TQ 8 1TQ NE1 NE1 N 0 1 Y N N N N N 3.470 -1.688 46.356 -0.338 -1.539 5.536 NE1 1TQ 9 1TQ CE2 CE2 C 0 1 Y N N N N N 3.421 -2.342 45.163 -0.199 -1.365 6.894 CE2 1TQ 10 1TQ CE3 CE3 C 0 1 Y N N N N N 3.985 -4.499 44.279 -0.855 0.246 8.570 CE3 1TQ 11 1TQ CZ2 CZ2 C 0 1 Y N N N N N 3.005 -1.892 43.944 0.444 -2.164 7.847 CZ2 1TQ 12 1TQ CZ3 CZ3 C 0 1 Y N N N N N 3.587 -4.038 43.035 -0.216 -0.544 9.533 CZ3 1TQ 13 1TQ CH2 CH2 C 0 1 Y N N N N N 3.094 -2.744 42.884 0.423 -1.729 9.175 CH2 1TQ 14 1TQ OXT OXT O 0 1 N Y N Y N Y 3.511 -5.095 50.421 -4.109 0.061 7.974 OXT 1TQ 15 1TQ O2 O2 O 0 1 N N N N N N 2.409 -0.587 43.857 1.069 -3.326 7.493 O2 1TQ 16 1TQ CH3 CH3 C 0 1 N N N N N N 2.830 -2.851 40.233 1.127 -2.211 11.530 CH3 1TQ 17 1TQ N2 N2 N 0 1 N N N N N N 2.625 -2.190 41.502 1.048 -2.487 10.170 N2 1TQ 18 1TQ O1 O1 O 0 1 N N N N N N 2.861 -4.065 40.170 0.679 -1.265 12.163 O1 1TQ 19 1TQ H 1HN H 0 1 N N N Y Y N 2.140 -6.689 47.578 -4.881 3.183 5.946 H 1TQ 20 1TQ H2 2HN H 0 1 N Y N Y Y N 2.976 -5.955 46.384 -4.527 2.480 4.386 H2 1TQ 21 1TQ HA HA H 0 1 N N N Y N N 4.599 -6.633 48.611 -4.010 0.520 5.534 HA 1TQ 22 1TQ HB2 1HB H 0 1 N N N N N N 5.510 -5.393 46.866 -1.933 2.073 4.886 HB2 1TQ 23 1TQ HB3 2HB H 0 1 N N N N N N 5.325 -4.379 48.425 -1.804 2.384 6.599 HB3 1TQ 24 1TQ HD1 HD1 H 0 1 N N N N N N 4.073 -2.271 48.346 -1.255 -0.469 3.936 HD1 1TQ 25 1TQ HE1 HNE1 H 0 1 N N N N N N 3.199 -0.738 46.508 0.032 -2.320 5.013 HE1 1TQ 26 1TQ HE3 HE3 H 0 1 N N N N N N 4.348 -5.509 44.400 -1.348 1.167 8.865 HE3 1TQ 27 1TQ HZ3 HZ3 H 0 1 N N N N N N 3.660 -4.687 42.175 -0.226 -0.215 10.571 HZ3 1TQ 28 1TQ HXT HOXT H 0 1 N Y N Y N Y 2.840 -4.818 51.034 -4.369 -0.012 8.916 HXT 1TQ 29 1TQ HO2 HO2 H 0 1 N N N N N N 2.278 -0.240 44.731 0.438 -3.926 7.070 HO2 1TQ 30 1TQ HH3 HH3 H 0 1 N N N N N N 2.956 -2.263 39.336 1.690 -3.008 12.044 HH3 1TQ 31 1TQ HN2 HN2 H 0 1 N N N N N N 2.147 -1.312 41.494 1.507 -3.352 9.871 HN2 1TQ 32 # 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 1TQ N CA SING N N 1 1TQ N H SING N N 2 1TQ N H2 SING N N 3 1TQ CA CB SING N N 4 1TQ CA C SING N N 5 1TQ CA HA SING N N 6 1TQ C O DOUB N N 7 1TQ C OXT SING N N 8 1TQ CB CG SING N N 9 1TQ CB HB2 SING N N 10 1TQ CB HB3 SING N N 11 1TQ CG CD2 SING Y N 12 1TQ CG CD1 DOUB Y N 13 1TQ CD1 NE1 SING Y N 14 1TQ CD1 HD1 SING N N 15 1TQ CD2 CE3 DOUB Y N 16 1TQ CD2 CE2 SING Y N 17 1TQ NE1 CE2 SING Y N 18 1TQ NE1 HE1 SING N N 19 1TQ CE2 CZ2 DOUB Y N 20 1TQ CE3 CZ3 SING Y N 21 1TQ CE3 HE3 SING N N 22 1TQ CZ2 CH2 SING Y N 23 1TQ CZ2 O2 SING N N 24 1TQ CZ3 CH2 DOUB Y N 25 1TQ CZ3 HZ3 SING N N 26 1TQ CH2 N2 SING N N 27 1TQ OXT HXT SING N N 28 1TQ O2 HO2 SING N N 29 1TQ CH3 O1 DOUB N N 30 1TQ CH3 N2 SING N N 31 1TQ CH3 HH3 SING N N 32 1TQ N2 HN2 SING N N 33 # 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 1TQ SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=O" 1TQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)=O" 1TQ SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)=O" 1TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)NC=O" 1TQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NC=O" 1TQ InChI InChI 1.03 "InChI=1S/C12H13N3O4/c13-8(12(18)19)3-6-4-14-10-7(6)1-2-9(11(10)17)15-5-16/h1-2,4-5,8,14,17H,3,13H2,(H,15,16)(H,18,19)/t8-/m0/s1" 1TQ InChIKey InChI 1.03 KQHVKFIVZSZCEC-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 1TQ "SYSTEMATIC NAME" ACDLabs 10.04 "6-(formylamino)-7-hydroxy-L-tryptophan" 1TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-formamido-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 1TQ "Create component" 2006-08-22 EBI 1TQ "Modify descriptor" 2011-06-04 RCSB 1TQ "Modify backbone" 2023-11-03 PDBE #