data_LSW # _chem_comp.id LSW _chem_comp.name "N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-23 _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 494.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSW _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 3L3N _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 LSW C C C 0 1 N N N 42.554 6.059 114.334 -1.514 1.423 -2.425 C LSW 1 LSW N N N 0 1 N N N 42.887 8.475 114.039 -1.376 1.195 -0.009 N LSW 2 LSW O O O 0 1 N N N 42.903 4.957 113.858 -1.608 2.618 -2.271 O LSW 3 LSW CA CA C 0 1 N N S 43.565 7.210 114.356 -1.717 0.495 -1.255 CA LSW 4 LSW CB CB C 0 1 N N N 44.216 7.289 115.740 -3.180 0.050 -1.206 CB LSW 5 LSW NAA NAA N 0 1 N N N 40.867 14.530 111.814 0.568 7.268 1.415 NAA LSW 6 LSW OAC OAC O 0 1 N N N 45.861 9.169 108.727 1.441 -0.435 3.889 OAC LSW 7 LSW OAD OAD O 0 1 N N N 44.526 8.406 111.917 -0.460 -0.941 1.210 OAD LSW 8 LSW OAF OAF O 0 1 N N N 44.072 10.238 109.453 2.071 -2.517 4.278 OAF LSW 9 LSW CAG CAG C 0 1 Y N N 46.910 6.011 119.911 -7.444 -2.233 0.043 CAG LSW 10 LSW CAH CAH C 0 1 Y N N 46.583 4.815 119.281 -6.543 -2.907 -0.760 CAH LSW 11 LSW CAI CAI C 0 1 Y N N 46.623 7.222 119.290 -7.025 -1.151 0.796 CAI LSW 12 LSW CAJ CAJ C 0 1 Y N N 38.280 9.449 108.181 4.345 -0.007 -3.234 CAJ LSW 13 LSW CAK CAK C 0 1 Y N N 39.473 10.201 108.216 4.245 0.711 -2.050 CAK LSW 14 LSW CAL CAL C 0 1 Y N N 45.971 4.833 118.033 -5.221 -2.504 -0.805 CAL LSW 15 LSW CAM CAM C 0 1 Y N N 46.012 7.238 118.041 -5.703 -0.749 0.751 CAM LSW 16 LSW CAN CAN C 0 1 Y N N 38.297 8.078 108.095 4.220 -1.379 -3.236 CAN LSW 17 LSW CAO CAO C 0 1 Y N N 40.716 9.572 108.162 4.027 0.068 -0.864 CAO LSW 18 LSW CAP CAP C 0 1 Y N N 41.241 5.980 107.921 3.626 -3.513 -0.371 CAP LSW 19 LSW CAQ CAQ C 0 1 N N N 41.733 13.361 111.452 0.247 6.130 0.544 CAQ LSW 20 LSW CAR CAR C 0 1 N N N 41.076 12.026 111.844 0.528 4.823 1.287 CAR LSW 21 LSW CAS CAS C 0 1 N N N 42.097 10.944 112.260 0.194 3.638 0.379 CAS LSW 22 LSW CAT CAT C 0 1 N N N 45.071 6.047 116.006 -3.360 -0.988 -0.096 CAT LSW 23 LSW CAU CAU C 0 1 N N N 41.373 9.592 112.446 0.475 2.330 1.123 CAU LSW 24 LSW CAW CAW C 0 1 N N N 43.274 7.526 107.950 3.487 -2.018 1.685 CAW LSW 25 LSW NAX NAX N 0 1 N N N 42.939 7.953 110.388 1.692 -0.407 1.280 NAX LSW 26 LSW CBB CBB C 0 1 N N N 44.680 9.186 109.157 1.825 -1.492 3.447 CBB LSW 27 LSW CBC CBC C 0 1 N N N 43.339 8.248 111.629 0.414 -0.142 0.946 CBC LSW 28 LSW CBD CBD C 0 1 Y N N 45.686 6.043 117.409 -4.800 -1.427 -0.047 CBD LSW 29 LSW CBE CBE C 0 1 Y N N 41.826 7.220 107.988 3.663 -2.306 0.216 CBE LSW 30 LSW CBF CBF C 0 1 Y N N 39.543 7.449 108.039 3.992 -2.054 -2.040 CBF LSW 31 LSW CBG CBG C 0 1 Y N N 40.760 8.173 108.069 3.903 -1.322 -0.842 CBG LSW 32 LSW CBI CBI C 0 1 N N S 42.270 8.369 112.718 0.070 1.146 0.243 CBI LSW 33 LSW CBJ CBJ C 0 1 N N S 43.924 7.859 109.302 2.026 -1.659 1.963 CBJ LSW 34 LSW OXT OXT O 0 1 N N N 41.409 6.246 114.800 -1.234 0.923 -3.638 OXT LSW 35 LSW NXZ NXZ N 0 1 Y N N 39.852 6.116 107.951 3.826 -3.382 -1.719 NXZ LSW 36 LSW HN HN H 0 1 N N N 43.552 9.221 114.039 -1.892 0.817 0.771 HN LSW 37 LSW HA HA H 0 1 N N N 44.345 7.030 113.601 -1.075 -0.378 -1.368 HA LSW 38 LSW HB HB H 0 1 N N N 44.856 8.183 115.786 -3.816 0.912 -1.003 HB LSW 39 LSW HBA HBA H 0 1 N N N 43.428 7.354 116.505 -3.458 -0.390 -2.163 HBA LSW 40 LSW HNAA HNAA H 0 0 N N N 41.323 15.379 111.546 1.523 7.218 1.739 HNAA LSW 41 LSW HNAB HNAB H 0 0 N N N 39.992 14.457 111.336 0.391 8.144 0.947 HNAB LSW 42 LSW HOAF HOAF H 0 0 N N N 44.639 10.985 109.301 1.927 -2.361 5.222 HOAF LSW 43 LSW HAG HAG H 0 1 N N N 47.386 5.999 120.880 -8.476 -2.548 0.079 HAG LSW 44 LSW HAH HAH H 0 1 N N N 46.804 3.873 119.761 -6.871 -3.749 -1.351 HAH LSW 45 LSW HAI HAI H 0 1 N N N 46.875 8.152 119.779 -7.730 -0.622 1.419 HAI LSW 46 LSW HAJ HAJ H 0 1 N N N 37.331 9.963 108.223 4.518 0.515 -4.163 HAJ LSW 47 LSW HAK HAK H 0 1 N N N 39.423 11.278 108.286 4.342 1.787 -2.066 HAK LSW 48 LSW HAL HAL H 0 1 N N N 45.716 3.904 117.546 -4.517 -3.031 -1.432 HAL LSW 49 LSW HAM HAM H 0 1 N N N 45.790 8.180 117.561 -5.375 0.095 1.339 HAM LSW 50 LSW HAN HAN H 0 1 N N N 37.380 7.507 108.072 4.298 -1.929 -4.162 HAN LSW 51 LSW HAO HAO H 0 1 N N N 41.627 10.151 108.191 3.952 0.634 0.053 HAO LSW 52 LSW HAP HAP H 0 1 N N N 41.774 5.043 107.855 3.469 -4.449 0.144 HAP LSW 53 LSW HAQ HAQ H 0 1 N N N 41.900 13.367 110.365 -0.806 6.171 0.266 HAQ LSW 54 LSW HAQA HAQA H 0 0 N N N 42.692 13.453 111.983 0.862 6.176 -0.355 HAQA LSW 55 LSW HAR HAR H 0 1 N N N 40.403 12.210 112.695 1.582 4.782 1.565 HAR LSW 56 LSW HARA HARA H 0 0 N N N 40.512 11.652 110.977 -0.086 4.777 2.186 HARA LSW 57 LSW HAS HAS H 0 1 N N N 42.863 10.844 111.477 -0.859 3.678 0.102 HAS LSW 58 LSW HASA HASA H 0 0 N N N 42.575 11.236 113.207 0.809 3.684 -0.519 HASA LSW 59 LSW HAT HAT H 0 1 N N N 44.433 5.157 115.904 -2.724 -1.850 -0.298 HAT LSW 60 LSW HATA HATA H 0 0 N N N 45.887 6.022 115.269 -3.081 -0.548 0.862 HATA LSW 61 LSW HAU HAU H 0 1 N N N 40.698 9.699 113.308 1.538 2.265 1.354 HAU LSW 62 LSW HAUA HAUA H 0 0 N N N 40.817 9.389 111.519 -0.100 2.308 2.049 HAUA LSW 63 LSW HAW HAW H 0 1 N N N 43.787 6.640 107.548 3.762 -2.901 2.263 HAW LSW 64 LSW HAWA HAWA H 0 0 N N N 43.408 8.400 107.296 4.128 -1.183 1.970 HAWA LSW 65 LSW HNAX HNAX H 0 0 N N N 41.970 7.796 110.199 2.391 0.231 1.069 HNAX LSW 66 LSW HBI HBI H 0 1 N N N 41.649 7.461 112.700 0.607 1.197 -0.704 HBI LSW 67 LSW HBJ HBJ H 0 1 N N N 44.612 7.044 109.571 1.380 -2.457 1.597 HBJ LSW 68 LSW HOXT HOXT H 0 0 N N N 40.901 5.446 114.725 -1.112 1.557 -4.357 HOXT LSW 69 LSW HNXZ HNXZ H 0 0 N N N 39.192 5.366 107.914 3.843 -4.116 -2.353 HNXZ LSW 70 # 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 LSW O C DOUB N N 1 LSW C CA SING N N 2 LSW C OXT SING N N 3 LSW CBI N SING N N 4 LSW N CA SING N N 5 LSW N HN SING N N 6 LSW CA CB SING N N 7 LSW CA HA SING N N 8 LSW CB CAT SING N N 9 LSW CB HB SING N N 10 LSW CB HBA SING N N 11 LSW CAQ NAA SING N N 12 LSW NAA HNAA SING N N 13 LSW NAA HNAB SING N N 14 LSW OAC CBB DOUB N N 15 LSW CBC OAD DOUB N N 16 LSW CBB OAF SING N N 17 LSW OAF HOAF SING N N 18 LSW CAH CAG DOUB Y N 19 LSW CAI CAG SING Y N 20 LSW CAG HAG SING N N 21 LSW CAL CAH SING Y N 22 LSW CAH HAH SING N N 23 LSW CAM CAI DOUB Y N 24 LSW CAI HAI SING N N 25 LSW CAN CAJ DOUB Y N 26 LSW CAJ CAK SING Y N 27 LSW CAJ HAJ SING N N 28 LSW CAO CAK DOUB Y N 29 LSW CAK HAK SING N N 30 LSW CBD CAL DOUB Y N 31 LSW CAL HAL SING N N 32 LSW CBD CAM SING Y N 33 LSW CAM HAM SING N N 34 LSW CBF CAN SING Y N 35 LSW CAN HAN SING N N 36 LSW CBG CAO SING Y N 37 LSW CAO HAO SING N N 38 LSW CAP NXZ SING Y N 39 LSW CAP CBE DOUB Y N 40 LSW CAP HAP SING N N 41 LSW CAQ CAR SING N N 42 LSW CAQ HAQ SING N N 43 LSW CAQ HAQA SING N N 44 LSW CAR CAS SING N N 45 LSW CAR HAR SING N N 46 LSW CAR HARA SING N N 47 LSW CAS CAU SING N N 48 LSW CAS HAS SING N N 49 LSW CAS HASA SING N N 50 LSW CAT CBD SING N N 51 LSW CAT HAT SING N N 52 LSW CAT HATA SING N N 53 LSW CAU CBI SING N N 54 LSW CAU HAU SING N N 55 LSW CAU HAUA SING N N 56 LSW CAW CBE SING N N 57 LSW CAW CBJ SING N N 58 LSW CAW HAW SING N N 59 LSW CAW HAWA SING N N 60 LSW CBJ NAX SING N N 61 LSW NAX CBC SING N N 62 LSW NAX HNAX SING N N 63 LSW CBB CBJ SING N N 64 LSW CBC CBI SING N N 65 LSW CBE CBG SING Y N 66 LSW NXZ CBF SING Y N 67 LSW CBF CBG DOUB Y N 68 LSW CBI HBI SING N N 69 LSW CBJ HBJ SING N N 70 LSW OXT HOXT SING N N 71 LSW NXZ HNXZ SING N N 72 # 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 LSW SMILES_CANONICAL CACTVS 3.352 "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O" LSW SMILES CACTVS 3.352 "NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O" LSW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O" LSW SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O" LSW InChI InChI 1.03 "InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1" LSW InChIKey InChI 1.03 JXNGDSIPMBNTNL-HJOGWXRNSA-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 LSW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[[(2S)-6-azanyl-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-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 LSW "Create component" 2010-02-23 RCSB LSW "Modify aromatic_flag" 2011-06-04 RCSB LSW "Modify descriptor" 2011-06-04 RCSB #