data_1TZ # _chem_comp.id 1TZ _chem_comp.name "(2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methyleneamino]propanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 348.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TZ _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 4KUP _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 1TZ C18 C18 C 0 1 N N N 26.028 7.464 56.794 -2.949 0.809 0.298 C18 1TZ 1 1TZ C01 C01 C 0 1 Y N N 25.124 8.673 56.755 -4.353 0.415 0.075 C01 1TZ 2 1TZ C02 C02 C 0 1 Y N N 25.496 9.873 57.415 -5.346 1.391 -0.034 C02 1TZ 3 1TZ C03 C03 C 0 1 N N N 26.833 10.081 58.165 -4.986 2.851 0.075 C03 1TZ 4 1TZ C04 C04 C 0 1 Y N N 24.624 10.975 57.380 -6.657 1.016 -0.242 C04 1TZ 5 1TZ C05 C05 C 0 1 Y N N 23.411 10.886 56.714 -6.989 -0.323 -0.343 C05 1TZ 6 1TZ C06 C06 C 0 1 N N N 22.463 12.089 56.683 -8.424 -0.725 -0.571 C06 1TZ 7 1TZ C07 C07 C 0 1 Y N N 23.047 9.704 56.070 -6.011 -1.295 -0.236 C07 1TZ 8 1TZ C08 C08 C 0 1 Y N N 23.891 8.582 56.081 -4.695 -0.935 -0.033 C08 1TZ 9 1TZ C09 C09 C 0 1 N N N 23.415 7.302 55.360 -3.630 -1.995 0.083 C09 1TZ 10 1TZ N24 N24 N 0 1 N N N 26.461 7.098 57.926 -2.014 -0.091 0.286 N24 1TZ 11 1TZ N01 N01 N 0 1 N N N 27.150 5.862 57.997 -0.679 0.284 0.492 N01 1TZ 12 1TZ C23 C23 C 0 1 N N N 27.802 5.498 59.101 0.292 -0.650 0.480 C23 1TZ 13 1TZ O23 O23 O 0 1 N N N 27.858 6.171 60.120 0.011 -1.815 0.291 O23 1TZ 14 1TZ C11 C11 C 0 1 N N S 28.487 4.164 59.035 1.727 -0.248 0.701 C11 1TZ 15 1TZ N22 N22 N 0 1 N N N 29.965 4.382 59.031 2.507 -1.422 1.115 N22 1TZ 16 1TZ C10 C10 C 0 1 N N N 28.000 3.227 60.163 2.305 0.315 -0.599 C10 1TZ 17 1TZ C12 C12 C 0 1 Y N N 26.500 3.105 60.324 3.699 0.830 -0.348 C12 1TZ 18 1TZ C2 C2 C 0 1 Y N N 25.583 4.040 60.704 4.043 2.096 -0.064 C2 1TZ 19 1TZ N23 N23 N 0 1 Y N N 24.367 3.512 60.745 5.398 2.186 0.100 N23 1TZ 20 1TZ C13 C13 C 0 1 Y N N 24.430 2.183 60.429 5.974 0.948 -0.079 C13 1TZ 21 1TZ C14 C14 C 0 1 Y N N 23.395 1.235 60.348 7.285 0.485 -0.027 C14 1TZ 22 1TZ C15 C15 C 0 1 Y N N 23.750 -0.069 59.996 7.550 -0.847 -0.257 C15 1TZ 23 1TZ C16 C16 C 0 1 Y N N 25.091 -0.412 59.712 6.521 -1.735 -0.541 C16 1TZ 24 1TZ C17 C17 C 0 1 Y N N 26.124 0.530 59.784 5.226 -1.301 -0.598 C17 1TZ 25 1TZ C C C 0 1 Y N N 25.752 1.829 60.138 4.934 0.043 -0.361 C 1TZ 26 1TZ H1 H1 H 0 1 N N N 26.295 6.933 55.892 -2.699 1.846 0.466 H1 1TZ 27 1TZ H2 H2 H 0 1 N N N 27.591 10.463 57.465 -4.750 3.242 -0.914 H2 1TZ 28 1TZ H3 H3 H 0 1 N N N 26.688 10.806 58.979 -5.829 3.403 0.492 H3 1TZ 29 1TZ H4 H4 H 0 1 N N N 27.171 9.122 58.584 -4.120 2.964 0.728 H4 1TZ 30 1TZ H5 H5 H 0 1 N N N 24.900 11.895 57.874 -7.426 1.770 -0.327 H5 1TZ 31 1TZ H6 H6 H 0 1 N N N 21.783 12.043 57.546 -8.619 -0.783 -1.641 H6 1TZ 32 1TZ H7 H7 H 0 1 N N N 23.049 13.019 56.728 -8.605 -1.698 -0.115 H7 1TZ 33 1TZ H8 H8 H 0 1 N N N 21.877 12.070 55.752 -9.085 0.016 -0.120 H8 1TZ 34 1TZ H9 H9 H 0 1 N N N 22.100 9.651 55.554 -6.277 -2.339 -0.319 H9 1TZ 35 1TZ H10 H10 H 0 1 N N N 23.752 7.323 54.313 -3.140 -2.125 -0.881 H10 1TZ 36 1TZ H11 H11 H 0 1 N N N 23.837 6.419 55.863 -2.894 -1.690 0.827 H11 1TZ 37 1TZ H12 H12 H 0 1 N N N 22.317 7.251 55.391 -4.087 -2.936 0.389 H12 1TZ 38 1TZ H13 H13 H 0 1 N N N 27.147 5.252 57.205 -0.455 1.215 0.643 H13 1TZ 39 1TZ H14 H14 H 0 1 N N N 28.213 3.693 58.079 1.775 0.513 1.479 H14 1TZ 40 1TZ H15 H15 H 0 1 N N N 30.433 3.499 58.987 2.478 -2.143 0.410 H15 1TZ 41 1TZ H16 H16 H 0 1 N N N 30.218 4.933 58.236 3.459 -1.166 1.332 H16 1TZ 42 1TZ H18 H18 H 0 1 N N N 28.400 2.222 59.962 2.339 -0.472 -1.353 H18 1TZ 43 1TZ H19 H19 H 0 1 N N N 28.411 3.601 61.112 1.675 1.130 -0.954 H19 1TZ 44 1TZ H20 H20 H 0 1 N N N 25.815 5.068 60.939 3.352 2.922 0.022 H20 1TZ 45 1TZ H21 H21 H 0 1 N N N 23.530 4.010 60.973 5.882 3.000 0.311 H21 1TZ 46 1TZ H22 H22 H 0 1 N N N 22.369 1.504 60.550 8.092 1.167 0.193 H22 1TZ 47 1TZ H23 H23 H 0 1 N N N 22.985 -0.830 59.940 8.568 -1.205 -0.216 H23 1TZ 48 1TZ H24 H24 H 0 1 N N N 25.325 -1.428 59.432 6.746 -2.775 -0.725 H24 1TZ 49 1TZ H25 H25 H 0 1 N N N 27.151 0.267 59.577 4.431 -1.997 -0.820 H25 1TZ 50 # # 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 1TZ C09 C08 SING N N 1 1TZ C07 C08 DOUB Y N 2 1TZ C07 C05 SING Y N 3 1TZ C08 C01 SING Y N 4 1TZ C06 C05 SING N N 5 1TZ C05 C04 DOUB Y N 6 1TZ C01 C18 SING N N 7 1TZ C01 C02 DOUB Y N 8 1TZ C18 N24 DOUB N E 9 1TZ C04 C02 SING Y N 10 1TZ C02 C03 SING N N 11 1TZ N24 N01 SING N N 12 1TZ N01 C23 SING N N 13 1TZ N22 C11 SING N N 14 1TZ C11 C23 SING N N 15 1TZ C11 C10 SING N N 16 1TZ C23 O23 DOUB N N 17 1TZ C16 C17 DOUB Y N 18 1TZ C16 C15 SING Y N 19 1TZ C17 C SING Y N 20 1TZ C15 C14 DOUB Y N 21 1TZ C C12 SING Y N 22 1TZ C C13 DOUB Y N 23 1TZ C10 C12 SING N N 24 1TZ C12 C2 DOUB Y N 25 1TZ C14 C13 SING Y N 26 1TZ C13 N23 SING Y N 27 1TZ C2 N23 SING Y N 28 1TZ C18 H1 SING N N 29 1TZ C03 H2 SING N N 30 1TZ C03 H3 SING N N 31 1TZ C03 H4 SING N N 32 1TZ C04 H5 SING N N 33 1TZ C06 H6 SING N N 34 1TZ C06 H7 SING N N 35 1TZ C06 H8 SING N N 36 1TZ C07 H9 SING N N 37 1TZ C09 H10 SING N N 38 1TZ C09 H11 SING N N 39 1TZ C09 H12 SING N N 40 1TZ N01 H13 SING N N 41 1TZ C11 H14 SING N N 42 1TZ N22 H15 SING N N 43 1TZ N22 H16 SING N N 44 1TZ C10 H18 SING N N 45 1TZ C10 H19 SING N N 46 1TZ C2 H20 SING N N 47 1TZ N23 H21 SING N N 48 1TZ C14 H22 SING N N 49 1TZ C15 H23 SING N N 50 1TZ C16 H24 SING N N 51 1TZ C17 H25 SING N N 52 # # 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 1TZ SMILES ACDLabs 12.01 "O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3" 1TZ InChI InChI 1.03 "InChI=1S/C21H24N4O/c1-13-8-14(2)18(15(3)9-13)12-24-25-21(26)19(22)10-16-11-23-20-7-5-4-6-17(16)20/h4-9,11-12,19,23H,10,22H2,1-3H3,(H,25,26)/b24-12+/t19-/m0/s1" 1TZ InChIKey InChI 1.03 KKEDWXLWEPQNQM-OGBFJMLUSA-N 1TZ SMILES_CANONICAL CACTVS 3.370 "Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1" 1TZ SMILES CACTVS 3.370 "Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1" 1TZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C" 1TZ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C" # # 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 1TZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-3-(1H-indol-3-yl)-N'-[(E)-(2,4,6-trimethylphenyl)methylidene]propanehydrazide (non-preferred name)" 1TZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]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 1TZ "Create component" 2013-06-05 RCSB 1TZ "Modify synonyms" 2013-06-10 RCSB 1TZ "Initial release" 2014-04-02 RCSB 1TZ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1TZ _pdbx_chem_comp_synonyms.name "(2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methyleneamino]propanamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##