data_6ZB # _chem_comp.id 6ZB _chem_comp.name N-hydroxy-L-tryptophanamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-hydroxy-L-tryptophanamide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 219.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZB _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 5L03 _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 6ZB O O1 O 0 1 N N N 2.751 -26.777 13.837 3.349 -1.496 0.090 O 6ZB 1 6ZB C C1 C 0 1 N N N 3.368 -27.597 14.493 3.001 -0.357 -0.139 C 6ZB 2 6ZB N03 N1 N 0 1 N N N 3.151 -27.543 15.954 3.899 0.646 -0.081 N03 6ZB 3 6ZB O04 O2 O 0 1 N N N 2.296 -26.573 16.414 5.249 0.370 0.247 O04 6ZB 4 6ZB CA C2 C 0 1 N N S 4.330 -28.700 13.842 1.566 -0.064 -0.495 CA 6ZB 5 6ZB N N2 N 0 1 N N N 5.295 -29.018 14.817 0.917 -1.296 -0.962 N 6ZB 6 6ZB CB C3 C 0 1 N N N 3.488 -29.898 13.438 0.832 0.462 0.740 CB 6ZB 7 6ZB CG C4 C 0 1 Y N N 2.217 -29.562 12.811 -0.567 0.871 0.357 CG 6ZB 8 6ZB CD2 C5 C 0 1 Y N N 0.951 -29.420 13.439 -1.738 -0.005 0.274 CD2 6ZB 9 6ZB CE2 C6 C 0 1 Y N N 0.012 -29.064 12.399 -2.811 0.816 -0.118 CE2 6ZB 10 6ZB NE1 N3 N 0 1 Y N N 0.682 -28.973 11.170 -2.314 2.093 -0.259 NE1 6ZB 11 6ZB CD1 C7 C 0 1 Y N N 1.998 -29.275 11.452 -0.977 2.107 0.033 CD1 6ZB 12 6ZB CE3 C8 C 0 1 Y N N 0.476 -29.550 14.737 -1.949 -1.368 0.494 CE3 6ZB 13 6ZB CZ3 C9 C 0 1 Y N N -0.858 -29.344 15.011 -3.197 -1.897 0.327 CZ3 6ZB 14 6ZB CH2 C10 C 0 1 Y N N -1.775 -28.996 13.997 -4.259 -1.091 -0.060 CH2 6ZB 15 6ZB CZ2 C11 C 0 1 Y N N -1.350 -28.848 12.695 -4.073 0.257 -0.283 CZ2 6ZB 16 6ZB H1 H1 H 0 1 N N N 3.604 -28.181 16.576 3.621 1.557 -0.264 H1 6ZB 17 6ZB H2 H2 H 0 1 N N N 1.961 -26.071 15.680 5.817 1.152 0.264 H2 6ZB 18 6ZB HA H3 H 0 1 N N N 4.801 -28.265 12.948 1.534 0.687 -1.284 HA 6ZB 19 6ZB H H4 H 0 1 N N N 5.820 -28.198 15.047 1.343 -1.628 -1.814 H 6ZB 20 6ZB HN2 H5 H 0 1 N N N 4.839 -29.362 15.637 0.934 -2.008 -0.248 HN2 6ZB 21 6ZB HB1 H7 H 0 1 N N N 3.279 -30.491 14.341 0.788 -0.320 1.498 HB1 6ZB 22 6ZB HB2 H8 H 0 1 N N N 4.071 -30.504 12.729 1.366 1.325 1.140 HB2 6ZB 23 6ZB HE1 H9 H 0 1 N N N 0.290 -28.739 10.280 -2.835 2.868 -0.521 HE1 6ZB 24 6ZB HD1 H10 H 0 1 N N N 2.779 -29.290 10.706 -0.345 2.981 0.001 HD1 6ZB 25 6ZB HE3 H11 H 0 1 N N N 1.155 -29.814 15.535 -1.127 -2.001 0.795 HE3 6ZB 26 6ZB HZ3 H12 H 0 1 N N N -1.210 -29.451 16.026 -3.360 -2.951 0.497 HZ3 6ZB 27 6ZB HH2 H13 H 0 1 N N N -2.816 -28.845 14.243 -5.240 -1.523 -0.189 HH2 6ZB 28 6ZB HZ2 H14 H 0 1 N N N -2.046 -28.572 11.916 -4.905 0.876 -0.583 HZ2 6ZB 29 # # 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 6ZB NE1 CD1 SING Y N 1 6ZB NE1 CE2 SING Y N 2 6ZB CD1 CG DOUB Y N 3 6ZB CE2 CZ2 DOUB Y N 4 6ZB CE2 CD2 SING Y N 5 6ZB CZ2 CH2 SING Y N 6 6ZB CG CB SING N N 7 6ZB CG CD2 SING Y N 8 6ZB CB CA SING N N 9 6ZB CD2 CE3 DOUB Y N 10 6ZB O C DOUB N N 11 6ZB CA C SING N N 12 6ZB CA N SING N N 13 6ZB CH2 CZ3 DOUB Y N 14 6ZB C N03 SING N N 15 6ZB CE3 CZ3 SING Y N 16 6ZB N03 O04 SING N N 17 6ZB N03 H1 SING N N 18 6ZB O04 H2 SING N N 19 6ZB CA HA SING N N 20 6ZB N H SING N N 21 6ZB N HN2 SING N N 22 6ZB CB HB1 SING N N 23 6ZB CB HB2 SING N N 24 6ZB NE1 HE1 SING N N 25 6ZB CD1 HD1 SING N N 26 6ZB CE3 HE3 SING N N 27 6ZB CZ3 HZ3 SING N N 28 6ZB CH2 HH2 SING N N 29 6ZB CZ2 HZ2 SING N N 30 # # 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 6ZB SMILES ACDLabs 12.01 "O=C(NO)C(N)Cc2c1ccccc1nc2" 6ZB InChI InChI 1.03 "InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1" 6ZB InChIKey InChI 1.03 LBMAEBPZXXNKMZ-VIFPVBQESA-N 6ZB SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO" 6ZB SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2ccccc12)C(=O)NO" 6ZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NO)N" 6ZB SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)NO)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 6ZB "SYSTEMATIC NAME" ACDLabs 12.01 N-hydroxy-L-tryptophanamide 6ZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-oxidanyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZB "Create component" 2016-07-28 RCSB 6ZB "Initial release" 2017-11-08 RCSB 6ZB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6ZB _pdbx_chem_comp_synonyms.name N-hydroxy-L-tryptophanamide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##