data_ZIQ # _chem_comp.id ZIQ _chem_comp.name alpha-methyl-L-tryptophan _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-13 _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 218.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZIQ _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 6DQK _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 ZIQ N N N 0 1 N N N Y Y N 38.036 -30.097 -62.667 -1.202 -1.001 0.977 N ZIQ 1 ZIQ CA CA C 0 1 N N S Y N N 39.288 -29.361 -62.990 -1.880 0.101 0.281 CA ZIQ 2 ZIQ CB CB C 0 1 N N N N N N 39.406 -28.171 -62.071 -1.056 0.518 -0.938 CB ZIQ 3 ZIQ CG CG C 0 1 Y N N N N N 39.510 -28.455 -60.557 0.348 0.854 -0.505 CG ZIQ 4 ZIQ CD2 CD2 C 0 1 Y N N N N N 38.531 -28.124 -59.513 1.455 -0.088 -0.329 CD2 ZIQ 5 ZIQ CE3 CE3 C 0 1 Y N N N N N 37.257 -27.563 -59.575 1.587 -1.470 -0.481 CE3 ZIQ 6 ZIQ CZ3 CZ3 C 0 1 Y N N N N N 36.590 -27.323 -58.387 2.790 -2.068 -0.231 CZ3 ZIQ 7 ZIQ CH2 CH2 C 0 1 Y N N N N N 37.137 -27.724 -57.167 3.882 -1.314 0.174 CH2 ZIQ 8 ZIQ CZ2 CZ2 C 0 1 Y N N N N N 38.381 -28.337 -57.087 3.774 0.051 0.330 CZ2 ZIQ 9 ZIQ CE2 CE2 C 0 1 Y N N N N N 39.114 -28.563 -58.246 2.560 0.681 0.081 CE2 ZIQ 10 ZIQ NE1 NE1 N 0 1 Y N N N N N 40.321 -29.094 -58.495 2.140 1.991 0.145 NE1 ZIQ 11 ZIQ CD1 CD1 C 0 1 Y N N N N N 40.560 -29.057 -59.839 0.822 2.076 -0.212 CD1 ZIQ 12 ZIQ C1 C C 0 1 N N N N N N 39.290 -28.932 -64.468 -2.024 1.292 1.231 C ZIQ 13 ZIQ C C1 C 0 1 N N N Y N Y 40.498 -30.225 -62.764 -3.246 -0.353 -0.167 C1 ZIQ 14 ZIQ O O1 O 0 1 N N N Y N Y 41.612 -29.741 -63.074 -3.705 0.053 -1.208 O1 ZIQ 15 ZIQ OXT O2 O 0 1 N N N Y N Y 40.328 -31.374 -62.262 -3.951 -1.207 0.591 O2 ZIQ 16 ZIQ H H1 H 0 1 N N N Y Y N 38.048 -30.370 -61.705 -1.094 -1.800 0.370 H1 ZIQ 17 ZIQ H2 H2 H 0 1 N N N Y Y N 37.248 -29.505 -62.836 -0.310 -0.703 1.344 H2 ZIQ 18 ZIQ H4 H4 H 0 1 N N N N N N 40.307 -27.614 -62.366 -1.027 -0.302 -1.656 H4 ZIQ 19 ZIQ H5 H5 H 0 1 N N N N N N 38.518 -27.542 -62.229 -1.511 1.392 -1.403 H5 ZIQ 20 ZIQ H6 H6 H 0 1 N N N N N N 36.803 -27.322 -60.525 0.741 -2.063 -0.795 H6 ZIQ 21 ZIQ H7 H7 H 0 1 N N N N N N 35.635 -26.819 -58.404 2.891 -3.137 -0.349 H7 ZIQ 22 ZIQ H8 H8 H 0 1 N N N N N N 36.577 -27.553 -56.259 4.826 -1.801 0.368 H8 ZIQ 23 ZIQ H9 H9 H 0 1 N N N N N N 38.777 -28.637 -56.128 4.630 0.630 0.646 H9 ZIQ 24 ZIQ H10 H10 H 0 1 N N N N N N 40.946 -29.459 -57.805 2.698 2.743 0.401 H10 ZIQ 25 ZIQ H11 H11 H 0 1 N N N N N N 41.456 -29.447 -60.300 0.248 2.990 -0.251 H11 ZIQ 26 ZIQ H12 H12 H 0 1 N N N N N N 38.414 -28.296 -64.667 -2.612 0.995 2.100 H12 ZIQ 27 ZIQ H13 H13 H 0 1 N N N N N N 40.209 -28.368 -64.685 -1.037 1.620 1.555 H13 ZIQ 28 ZIQ H14 H14 H 0 1 N N N N N N 39.248 -29.825 -65.109 -2.527 2.109 0.715 H14 ZIQ 29 ZIQ HXT H15 H 0 1 N N N Y N Y 41.169 -31.803 -62.160 -4.822 -1.469 0.262 H15 ZIQ 30 # 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 ZIQ C1 CA SING N N 1 ZIQ O C DOUB N N 2 ZIQ CA C SING N N 3 ZIQ CA N SING N N 4 ZIQ CA CB SING N N 5 ZIQ C OXT SING N N 6 ZIQ CB CG SING N N 7 ZIQ CG CD1 DOUB Y N 8 ZIQ CG CD2 SING Y N 9 ZIQ CD1 NE1 SING Y N 10 ZIQ CE3 CD2 DOUB Y N 11 ZIQ CE3 CZ3 SING Y N 12 ZIQ CD2 CE2 SING Y N 13 ZIQ NE1 CE2 SING Y N 14 ZIQ CZ3 CH2 DOUB Y N 15 ZIQ CE2 CZ2 DOUB Y N 16 ZIQ CH2 CZ2 SING Y N 17 ZIQ N H SING N N 18 ZIQ N H2 SING N N 19 ZIQ CB H4 SING N N 20 ZIQ CB H5 SING N N 21 ZIQ CE3 H6 SING N N 22 ZIQ CZ3 H7 SING N N 23 ZIQ CH2 H8 SING N N 24 ZIQ CZ2 H9 SING N N 25 ZIQ NE1 H10 SING N N 26 ZIQ CD1 H11 SING N N 27 ZIQ C1 H12 SING N N 28 ZIQ C1 H13 SING N N 29 ZIQ C1 H14 SING N N 30 ZIQ OXT HXT SING N N 31 # 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 ZIQ SMILES ACDLabs 12.01 "NC(C(O)=O)(Cc1cnc2c1cccc2)C" ZIQ InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)/t12-/m0/s1" ZIQ InChIKey InChI 1.03 ZTTWHZHBPDYSQB-LBPRGKRZSA-N ZIQ SMILES_CANONICAL CACTVS 3.385 "C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O" ZIQ SMILES CACTVS 3.385 "C[C](N)(Cc1c[nH]c2ccccc12)C(O)=O" ZIQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](Cc1c[nH]c2c1cccc2)(C(=O)O)N" ZIQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(Cc1c[nH]c2c1cccc2)(C(=O)O)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 ZIQ "SYSTEMATIC NAME" ACDLabs 12.01 alpha-methyl-L-tryptophan ZIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-2-methyl-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 ZIQ "Create component" 2018-06-13 RCSB ZIQ "Initial release" 2020-01-01 RCSB ZIQ "Modify backbone" 2023-11-03 PDBE #