data_TRP # _chem_comp.id TRP _chem_comp.name TRYPTOPHAN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 LTR _chem_comp.formula_weight 204.225 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _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 TRP N N N 0 1 N N N Y Y N 74.708 60.512 32.843 1.278 1.121 2.059 N TRP 1 TRP CA CA C 0 1 N N S Y N N 74.400 61.735 32.114 -0.008 0.417 1.970 CA TRP 2 TRP C C C 0 1 N N N Y N Y 73.588 61.411 30.840 -0.490 0.076 3.357 C TRP 3 TRP O O O 0 1 N N N Y N Y 72.939 62.292 30.277 0.308 -0.130 4.240 O TRP 4 TRP CB CB C 0 1 N N N N N N 75.684 62.473 31.706 0.168 -0.868 1.161 CB TRP 5 TRP CG CG C 0 1 Y N N N N N 76.675 62.727 32.832 0.650 -0.526 -0.225 CG TRP 6 TRP CD1 CD1 C 0 1 Y N N N N N 77.753 61.964 33.157 1.928 -0.418 -0.622 CD1 TRP 7 TRP CD2 CD2 C 0 1 Y N N N N N 76.646 63.805 33.777 -0.186 -0.256 -1.396 CD2 TRP 8 TRP NE1 NE1 N 0 1 Y N N N N N 78.403 62.494 34.247 1.978 -0.095 -1.951 NE1 TRP 9 TRP CE2 CE2 C 0 1 Y N N N N N 77.741 63.625 34.650 0.701 0.014 -2.454 CE2 TRP 10 TRP CE3 CE3 C 0 1 Y N N N N N 75.796 64.902 33.974 -1.564 -0.210 -1.615 CE3 TRP 11 TRP CZ2 CZ2 C 0 1 Y N N N N N 78.014 64.499 35.709 0.190 0.314 -3.712 CZ2 TRP 12 TRP CZ3 CZ3 C 0 1 Y N N N N N 76.065 65.776 35.031 -2.044 0.086 -2.859 CZ3 TRP 13 TRP CH2 CH2 C 0 1 Y N N N N N 77.168 65.565 35.884 -1.173 0.348 -3.907 CH2 TRP 14 TRP OXT OXT O 0 1 N Y N Y N Y 73.495 60.470 30.438 -1.806 0.001 3.610 OXT TRP 15 TRP H H H 0 1 N N N Y Y N 75.244 60.725 33.684 1.921 0.493 2.518 H TRP 16 TRP H2 HN2 H 0 1 N Y N Y Y N 75.182 59.827 32.253 1.611 1.237 1.113 H2 TRP 17 TRP HA HA H 0 1 N N N Y N N 73.801 62.387 32.790 -0.740 1.058 1.479 HA TRP 18 TRP HB2 1HB H 0 1 N N N N N N 76.185 61.933 30.869 0.900 -1.509 1.652 HB2 TRP 19 TRP HB3 2HB H 0 1 N N N N N N 75.429 63.431 31.197 -0.786 -1.390 1.095 HB3 TRP 20 TRP HD1 HD1 H 0 1 N N N N N N 78.055 61.051 32.616 2.789 -0.564 0.012 HD1 TRP 21 TRP HE1 HE1 H 0 1 N N N N N N 79.240 62.110 34.685 2.791 0.036 -2.462 HE1 TRP 22 TRP HE3 HE3 H 0 1 N N N N N N 74.932 65.074 33.310 -2.248 -0.413 -0.804 HE3 TRP 23 TRP HZ2 HZ2 H 0 1 N N N N N N 78.871 64.351 36.386 0.860 0.521 -4.534 HZ2 TRP 24 TRP HZ3 HZ3 H 0 1 N N N N N N 75.400 66.641 35.193 -3.110 0.116 -3.029 HZ3 TRP 25 TRP HH2 HH2 H 0 1 N N N N N N 77.376 66.257 36.716 -1.567 0.582 -4.885 HH2 TRP 26 TRP HXT HXT H 0 1 N Y N Y N Y 72.995 60.270 29.654 -2.115 -0.217 4.500 HXT TRP 27 # 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 TRP N CA SING N N 1 TRP N H SING N N 2 TRP N H2 SING N N 3 TRP CA C SING N N 4 TRP CA CB SING N N 5 TRP CA HA SING N N 6 TRP C O DOUB N N 7 TRP C OXT SING N N 8 TRP CB CG SING N N 9 TRP CB HB2 SING N N 10 TRP CB HB3 SING N N 11 TRP CG CD1 DOUB Y N 12 TRP CG CD2 SING Y N 13 TRP CD1 NE1 SING Y N 14 TRP CD1 HD1 SING N N 15 TRP CD2 CE2 DOUB Y N 16 TRP CD2 CE3 SING Y N 17 TRP NE1 CE2 SING Y N 18 TRP NE1 HE1 SING N N 19 TRP CE2 CZ2 SING Y N 20 TRP CE3 CZ3 DOUB Y N 21 TRP CE3 HE3 SING N N 22 TRP CZ2 CH2 DOUB Y N 23 TRP CZ2 HZ2 SING N N 24 TRP CZ3 CH2 SING Y N 25 TRP CZ3 HZ3 SING N N 26 TRP CH2 HH2 SING N N 27 TRP OXT HXT SING N N 28 # 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 TRP SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1ccccc1nc2" TRP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" TRP SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2ccccc12)C(O)=O" TRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N" TRP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N" TRP InChI InChI 1.03 "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" TRP InChIKey InChI 1.03 QIVBCDIJIAJPQS-VIFPVBQESA-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 TRP "SYSTEMATIC NAME" ACDLabs 10.04 L-tryptophan TRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(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 TRP "Create component" 1999-07-08 EBI TRP "Modify descriptor" 2011-06-04 RCSB TRP "Modify backbone" 2023-11-03 PDBE #