data_7WJ # _chem_comp.id 7WJ _chem_comp.name "(2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _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 ? _chem_comp.formula_weight 377.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WJ _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 5U5C _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.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 7WJ C C C 0 1 N N N Y N Y 124.576 41.858 7.651 6.975 -0.075 -0.202 C 7WJ 1 7WJ CA CA C 0 1 N N S Y N N 124.380 42.823 6.523 5.873 -1.098 -0.093 CA 7WJ 2 7WJ CB CB C 0 1 N N N N N N 123.051 42.556 5.826 4.518 -0.387 -0.066 CB 7WJ 3 7WJ CE CE C 0 1 N N N N N N 122.919 45.917 6.243 0.960 -1.468 -0.063 CE 7WJ 4 7WJ O O O 0 1 N N N Y N Y 124.119 42.090 8.771 7.589 0.258 0.783 O 7WJ 5 7WJ N N N 0 1 N N N Y Y N 125.495 42.734 5.539 6.045 -1.872 1.143 N 7WJ 6 7WJ OE OE O 0 1 N N N N N N 123.993 46.095 5.692 1.010 -2.682 -0.091 OE 7WJ 7 7WJ CG CG C 0 1 N N N N N N 122.587 43.804 5.084 3.397 -1.428 -0.081 CG 7WJ 8 7WJ ND ND N 0 1 N N N N N N 122.176 44.839 6.012 2.099 -0.748 -0.056 ND 7WJ 9 7WJ CQ CQ C 0 1 Y N N N N N 122.413 46.931 7.222 -0.352 -0.780 -0.037 CQ 7WJ 10 7WJ CR1 CR1 C 0 1 Y N N N N N 121.360 46.598 8.074 -0.428 0.614 -0.010 CR1 7WJ 11 7WJ CR2 CR2 C 0 1 Y N N N N N 122.991 48.199 7.281 -1.543 -1.510 -0.045 CR2 7WJ 12 7WJ CS1 CS1 C 0 1 Y N N N N N 120.909 47.555 8.973 -1.681 1.224 0.014 CS1 7WJ 13 7WJ CS2 CS2 C 0 1 Y N N N N N 122.490 49.108 8.205 -2.757 -0.826 -0.019 CS2 7WJ 14 7WJ CT1 CT1 C 0 1 Y N N N N N 119.802 47.353 9.940 -1.776 2.704 0.042 CT1 7WJ 15 7WJ CT3 CT3 C 0 1 Y N N N N N 122.995 50.491 8.390 -4.029 -1.590 -0.026 CT3 7WJ 16 7WJ CU2 CU2 C 0 1 Y N N N N N 119.107 46.153 10.027 -3.027 3.316 0.066 CU2 7WJ 17 7WJ CU4 CU4 C 0 1 Y N N N N N 124.042 50.998 7.630 -5.244 -0.909 -0.007 CU4 7WJ 18 7WJ CV1 CV1 C 0 1 Y N N N N N 118.511 48.308 11.646 -0.708 4.750 0.070 CV1 7WJ 19 7WJ CV2 CV2 C 0 1 Y N N N N N 118.082 46.041 10.958 -3.099 4.699 0.093 CV2 7WJ 20 7WJ CV3 CV3 C 0 1 Y N N N N N 122.783 52.501 9.568 -5.105 -3.632 -0.058 CV3 7WJ 21 7WJ CV4 CV4 C 0 1 Y N N N N N 124.463 52.301 7.857 -6.422 -1.636 -0.014 CV4 7WJ 22 7WJ CW1 CW1 C 0 1 Y N N N N N 117.785 47.128 11.772 -1.916 5.424 0.095 CW1 7WJ 23 7WJ CW2 CW2 C 0 1 Y N N N N N 123.828 53.055 8.836 -6.346 -3.021 -0.040 CW2 7WJ 24 7WJ NT2 NT2 N 0 1 Y N N N N N 121.481 48.761 9.010 -2.789 0.498 0.011 NT2 7WJ 25 7WJ NU1 NU1 N 0 1 Y N N N N N 119.494 48.403 10.742 -0.668 3.434 0.050 NU1 7WJ 26 7WJ NU3 NU3 N 0 1 Y N N N N N 122.387 51.243 9.341 -3.999 -2.916 -0.057 NU3 7WJ 27 7WJ HA H2 H 0 1 N N N Y N N 124.354 43.843 6.935 5.915 -1.769 -0.951 H2 7WJ 28 7WJ H3 H3 H 0 1 N N N N N N 122.296 42.278 6.576 4.442 0.216 0.838 H3 7WJ 29 7WJ H4 H4 H 0 1 N N N N N N 123.176 41.732 5.108 4.428 0.257 -0.941 H4 7WJ 30 7WJ H H5 H 0 1 N N N Y Y N 126.364 42.910 6.002 6.903 -2.402 1.122 H5 7WJ 31 7WJ H2 H6 H 0 1 N Y N Y Y N 125.512 41.819 5.136 6.010 -1.272 1.954 H6 7WJ 32 7WJ H8 H8 H 0 1 N N N N N N 123.414 44.183 4.466 3.473 -2.031 -0.986 H8 7WJ 33 7WJ H9 H9 H 0 1 N N N N N N 121.736 43.542 4.438 3.487 -2.072 0.793 H9 7WJ 34 7WJ H10 H10 H 0 1 N N N N N N 121.306 44.739 6.494 2.060 0.221 -0.033 H10 7WJ 35 7WJ H11 H11 H 0 1 N N N N N N 120.906 45.619 8.035 0.471 1.212 -0.008 H11 7WJ 36 7WJ H12 H12 H 0 1 N N N N N N 123.807 48.467 6.626 -1.523 -2.589 -0.070 H12 7WJ 37 7WJ H13 H13 H 0 1 N N N N N N 119.359 45.323 9.383 -3.928 2.721 0.064 H13 7WJ 38 7WJ H14 H14 H 0 1 N N N N N N 124.519 50.389 6.876 -5.266 0.170 0.014 H14 7WJ 39 7WJ H15 H15 H 0 1 N N N N N N 118.281 49.151 12.280 0.215 5.312 0.072 H15 7WJ 40 7WJ H16 H16 H 0 1 N N N N N N 117.523 45.121 11.048 -4.055 5.201 0.112 H16 7WJ 41 7WJ H17 H17 H 0 1 N N N N N N 122.287 53.090 10.325 -5.042 -4.709 -0.079 H17 7WJ 42 7WJ H18 H18 H 0 1 N N N N N N 125.273 52.723 7.281 -7.379 -1.136 0.001 H18 7WJ 43 7WJ H19 H19 H 0 1 N N N N N N 116.992 47.057 12.501 -1.938 6.503 0.112 H19 7WJ 44 7WJ H20 H20 H 0 1 N N N N N N 124.145 54.069 9.028 -7.247 -3.616 -0.046 H20 7WJ 45 7WJ OXT OXT O 0 1 N Y N Y N Y 125.268 40.761 7.362 7.276 0.462 -1.395 OXT 7WJ 46 7WJ HXT HXT H 0 1 N Y N Y N Y 125.341 40.218 8.138 7.993 1.111 -1.416 HXT 7WJ 47 # 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 7WJ CG CB SING N N 1 7WJ CG ND SING N N 2 7WJ N CA SING N N 3 7WJ OE CE DOUB N N 4 7WJ CB CA SING N N 5 7WJ ND CE SING N N 6 7WJ CE CQ SING N N 7 7WJ CA C SING N N 8 7WJ CQ CR2 DOUB Y N 9 7WJ CQ CR1 SING Y N 10 7WJ CR2 CS2 SING Y N 11 7WJ CU4 CV4 DOUB Y N 12 7WJ CU4 CT3 SING Y N 13 7WJ C O DOUB N N 14 7WJ CV4 CW2 SING Y N 15 7WJ CR1 CS1 DOUB Y N 16 7WJ CS2 CT3 SING N N 17 7WJ CS2 NT2 DOUB Y N 18 7WJ CT3 NU3 DOUB Y N 19 7WJ CW2 CV3 DOUB Y N 20 7WJ CS1 NT2 SING Y N 21 7WJ CS1 CT1 SING N N 22 7WJ NU3 CV3 SING Y N 23 7WJ CT1 CU2 DOUB Y N 24 7WJ CT1 NU1 SING Y N 25 7WJ CU2 CV2 SING Y N 26 7WJ NU1 CV1 DOUB Y N 27 7WJ CV2 CW1 DOUB Y N 28 7WJ CV1 CW1 SING Y N 29 7WJ CA HA SING N N 30 7WJ CB H3 SING N N 31 7WJ CB H4 SING N N 32 7WJ N H SING N N 33 7WJ N H2 SING N N 34 7WJ CG H8 SING N N 35 7WJ CG H9 SING N N 36 7WJ ND H10 SING N N 37 7WJ CR1 H11 SING N N 38 7WJ CR2 H12 SING N N 39 7WJ CU2 H13 SING N N 40 7WJ CU4 H14 SING N N 41 7WJ CV1 H15 SING N N 42 7WJ CV2 H16 SING N N 43 7WJ CV3 H17 SING N N 44 7WJ CV4 H18 SING N N 45 7WJ CW1 H19 SING N N 46 7WJ CW2 H20 SING N N 47 7WJ C OXT SING N N 48 7WJ OXT HXT SING N N 49 # 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 7WJ SMILES ACDLabs 12.01 "C(=O)(O)C(CCNC(c2cc(c1ncccc1)nc(c2)c3ccccn3)=O)N" 7WJ InChI InChI 1.03 "InChI=1S/C20H19N5O3/c21-14(20(27)28)7-10-24-19(26)13-11-17(15-5-1-3-8-22-15)25-18(12-13)16-6-2-4-9-23-16/h1-6,8-9,11-12,14H,7,10,21H2,(H,24,26)(H,27,28)/t14-/m0/s1" 7WJ InChIKey InChI 1.03 ZWXHAHZUODFFJB-AWEZNQCLSA-N 7WJ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O" 7WJ SMILES CACTVS 3.385 "N[CH](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O" 7WJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCC[C@@H](C(=O)O)N" 7WJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCCC(C(=O)O)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 7WJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid" 7WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-4-[(2,6-dipyridin-2-ylpyridin-4-yl)carbonylamino]butanoic 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 7WJ "Create component" 2016-12-08 RCSB 7WJ "Initial release" 2017-02-22 RCSB 7WJ "Modify backbone" 2023-11-03 PDBE #