data_ITR # _chem_comp.id ITR _chem_comp.name IMINO-TRYPTOPHAN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 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 2011-06-04 _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 202.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ITR _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 1DDO _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.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 ITR N N N 0 1 N N N 147.113 70.528 39.506 -0.182 -1.375 1.544 N ITR 1 ITR CA CA C 0 1 N N N 148.004 69.557 39.419 -0.093 -0.192 2.025 CA ITR 2 ITR CB CB C 0 1 N N N 147.805 68.318 40.236 -0.400 1.000 1.156 CB ITR 3 ITR CG CG C 0 1 Y N N 148.231 68.619 41.629 -0.783 0.530 -0.223 CG ITR 4 ITR CD1 CD1 C 0 1 Y N N 149.331 68.148 42.299 -2.021 0.236 -0.651 CD1 ITR 5 ITR NE1 NE1 N 0 1 Y N N 149.368 68.687 43.559 -1.980 -0.155 -1.962 NE1 ITR 6 ITR CE2 CE2 C 0 1 Y N N 148.284 69.509 43.723 -0.682 -0.122 -2.420 CE2 ITR 7 ITR CZ2 CZ2 C 0 1 Y N N 147.881 70.261 44.826 -0.092 -0.414 -3.645 CZ2 ITR 8 ITR CH2 CH2 C 0 1 Y N N 146.735 71.010 44.716 1.270 -0.279 -3.797 CH2 ITR 9 ITR CZ3 CZ3 C 0 1 Y N N 146.011 71.040 43.525 2.062 0.146 -2.739 CZ3 ITR 10 ITR CE3 CE3 C 0 1 Y N N 146.430 70.309 42.403 1.502 0.438 -1.527 CE3 ITR 11 ITR CD2 CD2 C 0 1 Y N N 147.576 69.519 42.514 0.123 0.314 -1.353 CD2 ITR 12 ITR C C C 0 1 N N N 149.311 69.758 38.712 0.310 0.005 3.438 C ITR 13 ITR O O O 0 1 N N N 149.603 70.928 38.380 0.394 1.126 3.894 O ITR 14 ITR OXT OXT O 0 1 N N N 150.027 68.753 38.535 0.585 -1.060 4.215 OXT ITR 15 ITR HN HN H 0 1 N N N 147.418 71.498 39.438 -0.446 -1.504 0.620 HN ITR 16 ITR HB1 1HB H 0 1 N N N 146.763 67.923 40.177 -1.226 1.563 1.591 HB1 ITR 17 ITR HB2 2HB H 0 1 N N N 148.323 67.429 39.807 0.480 1.638 1.091 HB2 ITR 18 ITR HD1 HD1 H 0 1 N N N 150.072 67.443 41.887 -2.916 0.299 -0.050 HD1 ITR 19 ITR HE1 HE1 H 0 1 N N N 150.085 68.505 44.260 -2.751 -0.418 -2.489 HE1 ITR 20 ITR HZ2 HZ2 H 0 1 N N N 148.457 70.263 45.766 -0.699 -0.747 -4.474 HZ2 ITR 21 ITR HH2 HH2 H 0 1 N N N 146.394 71.590 45.589 1.727 -0.506 -4.749 HH2 ITR 22 ITR HZ3 HZ3 H 0 1 N N N 145.094 71.650 43.469 3.128 0.247 -2.875 HZ3 ITR 23 ITR HE3 HE3 H 0 1 N N N 145.870 70.354 41.453 2.124 0.769 -0.708 HE3 ITR 24 ITR HXT HXT H 0 1 N N N 150.855 68.880 38.087 0.849 -0.931 5.136 HXT ITR 25 # 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 ITR N CA DOUB N N 1 ITR N HN SING N N 2 ITR CA CB SING N N 3 ITR CA C SING N N 4 ITR CB CG SING N N 5 ITR CB HB1 SING N N 6 ITR CB HB2 SING N N 7 ITR CG CD1 DOUB Y N 8 ITR CG CD2 SING Y N 9 ITR CD1 NE1 SING Y N 10 ITR CD1 HD1 SING N N 11 ITR NE1 CE2 SING Y N 12 ITR NE1 HE1 SING N N 13 ITR CE2 CZ2 DOUB Y N 14 ITR CE2 CD2 SING Y N 15 ITR CZ2 CH2 SING Y N 16 ITR CZ2 HZ2 SING N N 17 ITR CH2 CZ3 DOUB Y N 18 ITR CH2 HH2 SING N N 19 ITR CZ3 CE3 SING Y N 20 ITR CZ3 HZ3 SING N N 21 ITR CE3 CD2 DOUB Y N 22 ITR CE3 HE3 SING N N 23 ITR C O DOUB N N 24 ITR C OXT SING N N 25 ITR OXT HXT SING N N 26 # 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 ITR SMILES ACDLabs 10.04 "O=C(O)C(=[N@H])Cc2c1ccccc1nc2" ITR SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=N)Cc1c[nH]c2ccccc12" ITR SMILES CACTVS 3.341 "OC(=O)C(=N)Cc1c[nH]c2ccccc12" ITR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)O" ITR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)O" ITR InChI InChI 1.03 "InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-" ITR InChIKey InChI 1.03 LKYWXXAVLLVJAS-XFXZXTDPSA-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 ITR "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-imino-3-(1H-indol-3-yl)propanoic acid" ITR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-imino-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 ITR "Create component" 1999-07-08 RCSB ITR "Modify descriptor" 2011-06-04 RCSB #