data_4AW # _chem_comp.id 4AW _chem_comp.name 4-AZATRYPTOPHAN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-16 _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 205.213 _chem_comp.one_letter_code W _chem_comp.three_letter_code 4AW _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 4B2M _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 4AW N N N 0 1 N N N Y Y N 7.622 22.561 -2.022 1.376 1.212 0.936 N 4AW 1 4AW CA CA C 0 1 N N S Y N N 7.430 21.686 -0.856 1.976 -0.037 0.449 CA 4AW 2 4AW C C C 0 1 N N N Y N Y 7.974 20.338 -1.173 3.416 0.209 0.077 C 4AW 3 4AW O O O 0 1 N N N Y N Y 8.688 20.180 -2.209 3.798 1.333 -0.146 O 4AW 4 4AW CB CB C 0 1 N N N N N N 5.921 21.560 -0.557 1.208 -0.527 -0.780 CB 4AW 5 4AW CG CG C 0 1 Y N N N N N 5.238 20.525 -1.398 -0.199 -0.890 -0.381 CG 4AW 6 4AW CD1 CD1 C 0 1 Y N N N N N 5.278 19.160 -1.235 -0.646 -2.115 -0.056 CD1 4AW 7 4AW CD2 CD2 C 0 1 Y N N N N N 4.439 20.848 -2.492 -1.336 0.026 -0.270 CD2 4AW 8 4AW NE1 NE1 N 0 1 Y N N N N N 4.531 18.654 -2.304 -1.976 -2.060 0.250 NE1 4AW 9 4AW CE2 CE2 C 0 1 Y N N N N N 3.990 19.666 -3.059 -2.430 -0.766 0.129 CE2 4AW 10 4AW NE3 NE3 N 0 1 Y N N N N N 4.030 22.030 -3.069 -1.485 1.333 -0.461 NE3 4AW 11 4AW CZ2 CZ2 C 0 1 Y N N N N N 3.152 19.647 -4.164 -3.667 -0.158 0.319 CZ2 4AW 12 4AW CZ3 CZ3 C 0 1 Y N N N N N 3.124 21.999 -4.204 -2.649 1.923 -0.287 CZ3 4AW 13 4AW CH2 CH2 C 0 1 Y N N N N N 2.712 20.796 -4.818 -3.768 1.205 0.106 CH2 4AW 14 4AW OXT OXT O 0 1 N Y N Y N Y 8.162 19.564 0.056 4.273 -0.820 -0.007 OXT 4AW 15 4AW H H H 0 1 N N N Y Y N 8.599 22.645 -2.219 1.408 1.929 0.228 H 4AW 16 4AW H2 H2 H 0 1 N Y N Y Y N 7.155 22.168 -2.814 0.430 1.059 1.253 H2 4AW 17 4AW HA HA H 0 1 N N N Y N N 7.942 22.103 0.024 1.928 -0.794 1.233 HA 4AW 18 4AW HB2 HB2 H 0 1 N N N N N N 5.796 21.289 0.502 1.181 0.264 -1.530 HB2 4AW 19 4AW HB3 HB3 H 0 1 N N N N N N 5.445 22.534 -0.745 1.706 -1.404 -1.194 HB3 4AW 20 4AW HD1 HD1 H 0 1 N N N N N N 5.776 18.603 -0.455 -0.042 -3.010 -0.038 HD1 4AW 21 4AW HE1 HE1 H 0 1 N N N N N N 4.407 17.680 -2.494 -2.520 -2.818 0.515 HE1 4AW 22 4AW HZ2 HZ2 H 0 1 N N N N N N 2.822 18.689 -4.538 -4.527 -0.736 0.624 HZ2 4AW 23 4AW HZ3 HZ3 H 0 1 N N N N N N 2.750 22.934 -4.594 -2.733 2.987 -0.451 HZ3 4AW 24 4AW HH2 HH2 H 0 1 N N N N N N 2.110 20.769 -5.714 -4.714 1.707 0.244 HH2 4AW 25 4AW HXT HXT H 0 1 N Y N Y N Y 8.880 18.953 -0.061 5.186 -0.613 -0.250 HXT 4AW 26 # 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 4AW N CA SING N N 1 4AW CA CB SING N N 2 4AW CA C SING N N 3 4AW CB CG SING N N 4 4AW CG CD1 DOUB Y N 5 4AW CG CD2 SING Y N 6 4AW CD1 NE1 SING Y N 7 4AW CD2 CE2 SING Y N 8 4AW CD2 NE3 DOUB Y N 9 4AW CE2 NE1 SING Y N 10 4AW CE2 CZ2 DOUB Y N 11 4AW CZ3 CH2 DOUB Y N 12 4AW CZ3 NE3 SING Y N 13 4AW CZ2 CH2 SING Y N 14 4AW C O DOUB N N 15 4AW C OXT SING N N 16 4AW N H SING N N 17 4AW N H2 SING N N 18 4AW CA HA SING N N 19 4AW CB HB2 SING N N 20 4AW CB HB3 SING N N 21 4AW CD1 HD1 SING N N 22 4AW NE1 HE1 SING N N 23 4AW CZ2 HZ2 SING N N 24 4AW CZ3 HZ3 SING N N 25 4AW CH2 HH2 SING N N 26 4AW OXT HXT SING N N 27 # 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 4AW SMILES ACDLabs 12.01 "O=C(O)C(N)Cc2c1ncccc1nc2" 4AW InChI InChI 1.03 "InChI=1S/C10H11N3O2/c11-7(10(14)15)4-6-5-13-8-2-1-3-12-9(6)8/h1-3,5,7,13H,4,11H2,(H,14,15)/t7-/m0/s1" 4AW InChIKey InChI 1.03 FICCYWIDRZLXIS-ZETCQYMHSA-N 4AW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1c[nH]c2cccnc12)C(O)=O" 4AW SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2cccnc12)C(O)=O" 4AW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c[nH]2)C[C@@H](C(=O)O)N)nc1" 4AW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c[nH]2)CC(C(=O)O)N)nc1" # 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 4AW "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1H-pyrrolo[3,2-b]pyridin-3-yl)-L-alanine" 4AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(1H-pyrrolo[3,2-b]pyridin-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 4AW "Create component" 2012-07-16 EBI 4AW "Other modification" 2012-07-18 EBI 4AW "Initial release" 2013-05-29 RCSB 4AW "Modify descriptor" 2014-09-05 RCSB 4AW "Other modification" 2019-04-16 EBI 4AW "Modify backbone" 2023-11-03 PDBE #