data_NLT # _chem_comp.id NLT _chem_comp.name N-DODECANOYL-L-TYROSINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOIC ACID; N-LAURYL-L-TYROSINE; N-LAUROYL-L-TYROSINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-12 _chem_comp.pdbx_modified_date 2020-05-27 _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 363.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NLT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G0B _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 NLT N N N 0 1 N N N 19.832 124.151 23.625 -2.914 -1.050 -0.582 N NLT 1 NLT C1 C1 C 0 1 N N N 20.863 123.314 23.426 -1.705 -1.082 0.011 C1 NLT 2 NLT OL OL O 0 1 N N N 20.986 122.661 22.387 -1.603 -1.457 1.160 OL NLT 3 NLT C2 C2 C 0 1 N N N 21.861 123.191 24.578 -0.479 -0.651 -0.752 C2 NLT 4 NLT C3 C3 C 0 1 N N N 23.206 122.642 24.113 0.753 -0.782 0.145 C3 NLT 5 NLT C4 C4 C 0 1 N N N 23.943 121.850 25.205 1.998 -0.345 -0.630 C4 NLT 6 NLT C5 C5 C 0 1 N N N 25.391 121.582 24.775 3.230 -0.476 0.268 C5 NLT 7 NLT C6 C6 C 0 1 N N N 26.241 120.810 25.782 4.474 -0.039 -0.507 C6 NLT 8 NLT C7 C7 C 0 1 N N N 27.650 121.409 25.905 5.706 -0.170 0.390 C7 NLT 9 NLT C8 C8 C 0 1 N N N 28.670 120.353 26.332 6.951 0.267 -0.385 C8 NLT 10 NLT C9 C9 C 0 1 N N N 30.118 120.812 26.116 8.183 0.136 0.513 C9 NLT 11 NLT C10 C10 C 0 1 N N N 30.918 120.646 27.414 9.428 0.573 -0.263 C10 NLT 12 NLT C11 C11 C 0 1 N N N 31.840 119.425 27.386 10.660 0.441 0.635 C11 NLT 13 NLT C12 C12 C 0 1 N N N 32.200 118.987 28.798 11.904 0.879 -0.140 C12 NLT 14 NLT CA CA C 0 1 N N S 18.908 124.578 22.577 -4.106 -1.469 0.160 CA NLT 15 NLT CB CB C 0 1 N N N 18.112 125.762 23.087 -5.342 -0.791 -0.436 CB NLT 16 NLT CG CG C 0 1 Y N N 16.923 125.377 23.940 -5.246 0.699 -0.229 CG NLT 17 NLT CD2 CD2 C 0 1 Y N N 15.990 124.430 23.514 -5.774 1.272 0.913 CD2 NLT 18 NLT CE2 CE2 C 0 1 Y N N 14.892 124.127 24.324 -5.682 2.637 1.107 CE2 NLT 19 NLT CZ CZ C 0 1 Y N N 14.726 124.788 25.541 -5.071 3.433 0.150 CZ NLT 20 NLT CE1 CE1 C 0 1 Y N N 15.646 125.738 25.949 -4.548 2.856 -0.998 CE1 NLT 21 NLT CD1 CD1 C 0 1 Y N N 16.734 126.040 25.150 -4.637 1.490 -1.185 CD1 NLT 22 NLT OH OH O 0 1 N N N 13.690 124.518 26.317 -4.985 4.777 0.336 OH NLT 23 NLT C C C 0 1 N N N 19.609 125.033 21.297 -4.258 -2.965 0.063 C NLT 24 NLT O O O 0 1 N N N 20.633 125.743 21.394 -5.287 -3.576 0.671 O NLT 25 NLT O2 O2 O 0 1 N N N 19.148 124.701 20.171 -3.454 -3.615 -0.561 O2 NLT 26 NLT HN HN H 0 1 N N N 19.687 124.504 24.549 -2.996 -0.750 -1.501 HN NLT 27 NLT H21 1H2 H 0 1 N N N 21.444 122.491 25.317 -0.592 0.387 -1.065 H21 NLT 28 NLT H22 2H2 H 0 1 N N N 22.020 124.189 25.013 -0.357 -1.284 -1.631 H22 NLT 29 NLT H31 1H3 H 0 1 N N N 23.838 123.501 23.844 0.866 -1.820 0.458 H31 NLT 30 NLT H32 2H3 H 0 1 N N N 23.029 121.971 23.260 0.631 -0.149 1.024 H32 NLT 31 NLT H41 1H4 H 0 1 N N N 23.430 120.890 25.362 1.885 0.693 -0.943 H41 NLT 32 NLT H42 2H4 H 0 1 N N N 23.943 122.432 26.138 2.119 -0.978 -1.509 H42 NLT 33 NLT H51 1H5 H 0 1 N N N 25.866 122.568 24.665 3.342 -1.514 0.581 H51 NLT 34 NLT H52 2H5 H 0 1 N N N 25.358 120.991 23.848 3.108 0.157 1.147 H52 NLT 35 NLT H61 1H6 H 0 1 N N N 26.335 119.772 25.432 4.361 0.999 -0.820 H61 NLT 36 NLT H62 2H6 H 0 1 N N N 25.751 120.852 26.766 4.596 -0.672 -1.386 H62 NLT 37 NLT H71 1H7 H 0 1 N N N 27.626 122.198 26.671 5.819 -1.208 0.703 H71 NLT 38 NLT H72 2H7 H 0 1 N N N 27.949 121.817 24.928 5.585 0.463 1.269 H72 NLT 39 NLT H81 1H8 H 0 1 N N N 28.506 119.458 25.713 6.838 1.305 -0.698 H81 NLT 40 NLT H82 2H8 H 0 1 N N N 28.527 120.144 27.402 7.073 -0.366 -1.264 H82 NLT 41 NLT H91 1H9 H 0 1 N N N 30.122 121.872 25.821 8.296 -0.903 0.825 H91 NLT 42 NLT H92 2H9 H 0 1 N N N 30.579 120.203 25.324 8.061 0.769 1.391 H92 NLT 43 NLT H101 1H10 H 0 0 N N N 30.199 120.503 28.234 9.315 1.611 -0.575 H101 NLT 44 NLT H102 2H10 H 0 0 N N N 31.536 121.545 27.559 9.549 -0.061 -1.141 H102 NLT 45 NLT H111 1H11 H 0 0 N N N 32.764 119.692 26.853 10.772 -0.597 0.948 H111 NLT 46 NLT H112 2H11 H 0 0 N N N 31.325 118.598 26.874 10.538 1.075 1.514 H112 NLT 47 NLT H121 1H12 H 0 0 N N N 31.414 119.314 29.495 12.782 0.785 0.499 H121 NLT 48 NLT H122 2H12 H 0 0 N N N 33.159 119.440 29.089 12.026 0.245 -1.019 H122 NLT 49 NLT H123 3H12 H 0 0 N N N 32.287 117.891 28.832 11.791 1.917 -0.453 H123 NLT 50 NLT HA HA H 0 1 N N N 18.281 123.706 22.337 -4.002 -1.181 1.206 HA NLT 51 NLT HB1 1HB H 0 1 N N N 17.719 126.291 22.206 -5.396 -1.007 -1.503 HB1 NLT 52 NLT HB2 2HB H 0 1 N N N 18.782 126.385 23.697 -6.237 -1.170 0.058 HB2 NLT 53 NLT HD2 HD2 H 0 1 N N N 16.116 123.934 22.563 -6.250 0.652 1.658 HD2 NLT 54 NLT HE2 HE2 H 0 1 N N N 14.175 123.384 24.009 -6.090 3.084 2.002 HE2 NLT 55 NLT HE1 HE1 H 0 1 N N N 15.514 126.245 26.894 -4.071 3.474 -1.744 HE1 NLT 56 NLT HD1 HD1 H 0 1 N N N 17.440 126.794 25.466 -4.230 1.040 -2.078 HD1 NLT 57 NLT HOH HOH H 0 1 N N N 13.978 124.453 27.220 -5.781 5.164 -0.053 HOH NLT 58 NLT HO HO H 0 1 N N N 20.955 125.956 20.526 -5.385 -4.536 0.610 HO NLT 59 # 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 NLT N C1 SING N N 1 NLT N CA SING N N 2 NLT N HN SING N N 3 NLT C1 OL DOUB N N 4 NLT C1 C2 SING N N 5 NLT C2 C3 SING N N 6 NLT C2 H21 SING N N 7 NLT C2 H22 SING N N 8 NLT C3 C4 SING N N 9 NLT C3 H31 SING N N 10 NLT C3 H32 SING N N 11 NLT C4 C5 SING N N 12 NLT C4 H41 SING N N 13 NLT C4 H42 SING N N 14 NLT C5 C6 SING N N 15 NLT C5 H51 SING N N 16 NLT C5 H52 SING N N 17 NLT C6 C7 SING N N 18 NLT C6 H61 SING N N 19 NLT C6 H62 SING N N 20 NLT C7 C8 SING N N 21 NLT C7 H71 SING N N 22 NLT C7 H72 SING N N 23 NLT C8 C9 SING N N 24 NLT C8 H81 SING N N 25 NLT C8 H82 SING N N 26 NLT C9 C10 SING N N 27 NLT C9 H91 SING N N 28 NLT C9 H92 SING N N 29 NLT C10 C11 SING N N 30 NLT C10 H101 SING N N 31 NLT C10 H102 SING N N 32 NLT C11 C12 SING N N 33 NLT C11 H111 SING N N 34 NLT C11 H112 SING N N 35 NLT C12 H121 SING N N 36 NLT C12 H122 SING N N 37 NLT C12 H123 SING N N 38 NLT CA CB SING N N 39 NLT CA C SING N N 40 NLT CA HA SING N N 41 NLT CB CG SING N N 42 NLT CB HB1 SING N N 43 NLT CB HB2 SING N N 44 NLT CG CD2 SING Y N 45 NLT CG CD1 DOUB Y N 46 NLT CD2 CE2 DOUB Y N 47 NLT CD2 HD2 SING N N 48 NLT CE2 CZ SING Y N 49 NLT CE2 HE2 SING N N 50 NLT CZ CE1 DOUB Y N 51 NLT CZ OH SING N N 52 NLT CE1 CD1 SING Y N 53 NLT CE1 HE1 SING N N 54 NLT CD1 HD1 SING N N 55 NLT OH HOH SING N N 56 NLT C O SING N N 57 NLT C O2 DOUB N N 58 NLT O HO SING N N 59 # 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 NLT SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)CCCCCCCCCCC)Cc1ccc(O)cc1" NLT SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" NLT SMILES CACTVS 3.341 "CCCCCCCCCCCC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O" NLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O" NLT SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)NC(Cc1ccc(cc1)O)C(=O)O" NLT InChI InChI 1.03 "InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1" NLT InChIKey InChI 1.03 SVQAZCRYIXURJT-IBGZPJMESA-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 NLT "SYSTEMATIC NAME" ACDLabs 10.04 N-dodecanoyl-L-tyrosine NLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)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 NLT "Create component" 2005-01-12 RCSB NLT "Modify descriptor" 2011-06-04 RCSB NLT "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 NLT "(S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOIC ACID" ? ? 2 NLT N-LAURYL-L-TYROSINE ? ? 3 NLT N-LAUROYL-L-TYROSINE ? ? #