data_4SL # _chem_comp.id 4SL _chem_comp.name "N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H43 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2016-07-22 _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 473.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SL _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 4ZI7 _chem_comp.pdbx_subcomponent_list "4SJ TBG 4SF" _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 4SL C4 C1 C 0 1 Y N N -0.915 38.447 19.310 5.336 2.389 -0.250 CD1 4SJ 1 4SL C5 C3 C 0 1 Y N N -2.240 38.008 19.505 4.824 1.160 0.121 CG 4SJ 2 4SL C6 C4 C 0 1 Y N N -3.008 38.603 20.524 5.436 0.429 1.121 CD2 4SJ 3 4SL C7 C6 C 0 1 N N N -2.719 37.013 18.663 3.596 0.617 -0.565 CB 4SJ 4 4SL C8 C7 C 0 1 N N S -2.562 37.387 17.180 3.241 -0.748 0.029 CA 4SJ 5 4SL C9 C8 C 0 1 N N N -3.096 36.279 16.284 1.924 -1.214 -0.534 C 4SJ 6 4SL C3 C10 C 0 1 Y N N -0.370 39.456 20.100 6.462 2.887 0.379 CE1 4SJ 7 4SL O19 O4 O 0 1 N N N -4.292 36.233 16.061 1.901 -1.912 -1.525 O 4SJ 8 4SL N17 N3 N 0 1 N N N -3.383 38.550 16.888 4.290 -1.718 -0.312 N 4SJ 9 4SL C18 C23 C 0 1 N N N -2.796 39.302 15.762 4.342 -2.806 0.673 CN 4SJ 10 4SL C15 C24 C 0 1 N N N -1.849 35.774 18.902 2.428 1.583 -0.358 CB1 4SJ 11 4SL C16 C25 C 0 1 N N N -4.215 36.700 18.973 3.874 0.465 -2.062 CB2 4SJ 12 4SL C2 C26 C 0 1 Y N N -1.141 40.022 21.130 7.075 2.156 1.380 CZ 4SJ 13 4SL C1 C27 C 0 1 Y N N -2.459 39.616 21.329 6.562 0.927 1.750 CE2 4SJ 14 4SL N10 N2 N 0 1 N N N -2.221 35.400 15.789 0.770 -0.854 0.063 N TBG 15 4SL C11 C5 C 0 1 N N S -2.611 34.246 14.958 -0.511 -1.306 -0.484 CA TBG 16 4SL C20 C19 C 0 1 N N N -1.955 34.372 13.564 -0.834 -2.699 0.060 CB TBG 17 4SL C22 C20 C 0 1 N N N -0.425 34.452 13.665 -2.230 -3.117 -0.406 CG1 TBG 18 4SL C23 C21 C 0 1 N N N -2.500 35.625 12.850 0.198 -3.702 -0.459 CG2 TBG 19 4SL C21 C22 C 0 1 N N N -2.300 33.206 12.643 -0.794 -2.671 1.589 CG3 TBG 20 4SL C12 C9 C 0 1 N N N -2.228 32.945 15.760 -1.598 -0.344 -0.081 C TBG 21 4SL O24 O3 O 0 1 N N N -1.171 32.868 16.411 -1.578 0.167 1.019 O TBG 22 4SL C14 C2 C 0 1 N N S -2.779 30.721 16.597 -3.596 0.955 -0.586 C1 4SF 23 4SL O30 O1 O 0 1 N N N -1.577 27.816 13.441 -4.628 -0.066 2.605 O6 4SF 24 4SL C29 C11 C 0 1 N N N -1.799 28.702 14.334 -5.072 0.738 1.809 C5 4SF 25 4SL O31 O2 O 0 1 N N N -1.067 29.683 14.670 -5.018 2.057 2.081 O7 4SF 26 4SL C27 C12 C 0 1 N N N -2.999 28.519 14.986 -5.668 0.272 0.549 C3 4SF 27 4SL C28 C13 C 0 1 N N N -3.730 27.311 14.489 -7.078 -0.261 0.534 C4 4SF 28 4SL C26 C14 C 0 1 N N N -3.496 29.472 16.056 -4.963 0.320 -0.579 C2 4SF 29 4SL C32 C15 C 0 1 N N N -3.095 30.998 18.110 -3.566 2.089 -1.612 C11 4SF 30 4SL C34 C16 C 0 1 N N N -4.066 32.142 18.335 -4.615 3.140 -1.241 C12 4SF 31 4SL C33 C17 C 0 1 N N N -3.538 29.745 18.900 -2.179 2.734 -1.620 C13 4SF 32 4SL N13 N1 N 0 1 N N N -3.129 31.924 15.826 -2.593 -0.051 -0.941 N 4SF 33 4SL C25 C18 C 0 1 N N N -4.442 31.955 15.117 -2.671 -0.740 -2.232 CN 4SF 34 4SL H1 H1 H 0 1 N N N -0.313 37.994 18.536 4.860 2.958 -1.035 H1 4SJ 35 4SL H3 H3 H 0 1 N N N -4.025 38.279 20.688 5.036 -0.531 1.412 H3 4SJ 36 4SL H5 H5 H 0 1 N N N -1.504 37.581 16.952 3.164 -0.663 1.113 H5 4SJ 37 4SL H6 H6 H 0 1 N N N 0.638 39.801 19.923 6.862 3.847 0.089 H6 4SJ 38 4SL H32 H32 H 0 1 N N N -3.425 39.139 17.695 5.188 -1.265 -0.398 H32 4SJ 39 4SL H34 H34 H 0 1 N N N -3.419 40.182 15.543 3.418 -3.383 0.627 H34 4SJ 40 4SL H35 H35 H 0 1 N N N -1.781 39.630 16.030 5.188 -3.457 0.452 H35 4SJ 41 4SL H36 H36 H 0 1 N N N -2.750 38.655 14.874 4.458 -2.386 1.672 H36 4SJ 42 4SL H37 H37 H 0 1 N N N -1.929 35.467 19.955 1.540 1.190 -0.854 H37 4SJ 43 4SL H38 H38 H 0 1 N N N -2.193 34.954 18.254 2.230 1.691 0.708 H38 4SJ 44 4SL H39 H39 H 0 1 N N N -0.801 36.012 18.668 2.680 2.555 -0.781 H39 4SJ 45 4SL H40 H40 H 0 1 N N N -4.322 36.433 20.035 4.049 1.447 -2.500 H40 4SJ 46 4SL H41 H41 H 0 1 N N N -4.828 37.587 18.754 4.755 -0.160 -2.207 H41 4SJ 47 4SL H42 H42 H 0 1 N N N -4.551 35.859 18.348 3.015 -0.001 -2.545 H42 4SJ 48 4SL H43 H43 H 0 1 N N N -0.709 40.776 21.771 7.954 2.545 1.871 H43 4SJ 49 4SL H44 H44 H 0 1 N N N -3.057 40.079 22.100 7.041 0.356 2.533 H44 4SJ 50 4SL H31 H31 H 0 1 N N N -1.251 35.531 15.992 0.789 -0.295 0.856 H2 TBG 51 4SL H4 H4 H 0 1 N N N -3.703 34.251 14.825 -0.447 -1.347 -1.572 HA TBG 52 4SL H22 H22 H 0 1 N N N -0.144 35.286 14.325 -2.245 -3.184 -1.494 HG11 TBG 53 4SL H23 H23 H 0 1 N N N -0.035 33.510 14.078 -2.480 -4.089 0.020 HG12 TBG 54 4SL H24 H24 H 0 1 N N N 0.000 34.617 12.664 -2.960 -2.378 -0.077 HG13 TBG 55 4SL H25 H25 H 0 1 N N N -2.287 36.516 13.459 0.170 -3.722 -1.548 HG21 TBG 56 4SL H26 H26 H 0 1 N N N -2.015 35.728 11.868 1.193 -3.404 -0.127 HG22 TBG 57 4SL H27 H27 H 0 1 N N N -3.587 35.525 12.713 -0.032 -4.694 -0.071 HG23 TBG 58 4SL H28 H28 H 0 1 N N N -1.940 32.267 13.089 -1.025 -3.663 1.977 HG31 TBG 59 4SL H29 H29 H 0 1 N N N -3.391 33.154 12.510 0.200 -2.373 1.921 HG32 TBG 60 4SL H30 H30 H 0 1 N N N -1.819 33.356 11.665 -1.530 -1.957 1.959 HG33 TBG 61 4SL H2 H2 H 0 1 N N N -1.696 30.551 16.512 -3.376 1.354 0.404 H2 4SF 62 4SL H7 H7 H 0 1 N N N -0.277 29.684 14.143 -4.617 2.315 2.922 H7 4SF 63 4SL H8 H8 H 0 1 N N N -4.679 27.205 15.036 -7.774 0.557 0.349 H8 4SF 64 4SL H9 H9 H 0 1 N N N -3.937 27.424 13.415 -7.176 -1.007 -0.255 H9 4SF 65 4SL H10 H10 H 0 1 N N N -3.111 26.416 14.651 -7.303 -0.719 1.497 H10 4SF 66 4SL H11 H11 H 0 1 N N N -4.461 29.249 16.486 -5.371 -0.095 -1.489 H11 4SF 67 4SL H12 H12 H 0 1 N N N -2.141 31.314 18.558 -3.787 1.690 -2.602 H12 4SF 68 4SL H13 H13 H 0 1 N N N -4.236 32.273 19.414 -4.394 3.540 -0.251 H13 4SF 69 4SL H14 H14 H 0 1 N N N -3.645 33.068 17.915 -4.593 3.949 -1.972 H14 4SF 70 4SL H15 H15 H 0 1 N N N -5.021 31.915 17.839 -5.603 2.681 -1.236 H15 4SF 71 4SL H16 H16 H 0 1 N N N -3.739 30.022 19.945 -1.432 1.985 -1.884 H16 4SF 72 4SL H17 H17 H 0 1 N N N -4.451 29.331 18.448 -2.157 3.542 -2.351 H17 4SF 73 4SL H18 H18 H 0 1 N N N -2.739 28.990 18.868 -1.958 3.133 -0.630 H18 4SF 74 4SL H19 H19 H 0 1 N N N -4.991 31.024 15.321 -3.189 -1.690 -2.107 H19 4SF 75 4SL H20 H20 H 0 1 N N N -5.031 32.813 15.473 -3.216 -0.119 -2.943 H20 4SF 76 4SL H21 H21 H 0 1 N N N -4.272 32.051 14.034 -1.664 -0.922 -2.608 H21 4SF 77 # 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 4SL C21 C20 SING N N 1 4SL C23 C20 SING N N 2 4SL O30 C29 DOUB N N 3 4SL C20 C22 SING N N 4 4SL C20 C11 SING N N 5 4SL C29 O31 SING N N 6 4SL C29 C27 SING N N 7 4SL C28 C27 SING N N 8 4SL C11 C12 SING N N 9 4SL C11 N10 SING N N 10 4SL C27 C26 DOUB N Z 11 4SL C25 N13 SING N N 12 4SL C12 N13 SING N N 13 4SL C12 O24 DOUB N N 14 4SL C18 N17 SING N N 15 4SL N10 C9 SING N N 16 4SL N13 C14 SING N N 17 4SL C26 C14 SING N N 18 4SL O19 C9 DOUB N N 19 4SL C9 C8 SING N N 20 4SL C14 C32 SING N N 21 4SL N17 C8 SING N N 22 4SL C8 C7 SING N N 23 4SL C32 C34 SING N N 24 4SL C32 C33 SING N N 25 4SL C7 C15 SING N N 26 4SL C7 C16 SING N N 27 4SL C7 C5 SING N N 28 4SL C4 C5 DOUB Y N 29 4SL C4 C3 SING Y N 30 4SL C5 C6 SING Y N 31 4SL C3 C2 DOUB Y N 32 4SL C6 C1 DOUB Y N 33 4SL C2 C1 SING Y N 34 4SL C4 H1 SING N N 35 4SL C14 H2 SING N N 36 4SL C6 H3 SING N N 37 4SL C11 H4 SING N N 38 4SL C8 H5 SING N N 39 4SL C3 H6 SING N N 40 4SL O31 H7 SING N N 41 4SL C28 H8 SING N N 42 4SL C28 H9 SING N N 43 4SL C28 H10 SING N N 44 4SL C26 H11 SING N N 45 4SL C32 H12 SING N N 46 4SL C34 H13 SING N N 47 4SL C34 H14 SING N N 48 4SL C34 H15 SING N N 49 4SL C33 H16 SING N N 50 4SL C33 H17 SING N N 51 4SL C33 H18 SING N N 52 4SL C25 H19 SING N N 53 4SL C25 H20 SING N N 54 4SL C25 H21 SING N N 55 4SL C22 H22 SING N N 56 4SL C22 H23 SING N N 57 4SL C22 H24 SING N N 58 4SL C23 H25 SING N N 59 4SL C23 H26 SING N N 60 4SL C23 H27 SING N N 61 4SL C21 H28 SING N N 62 4SL C21 H29 SING N N 63 4SL C21 H30 SING N N 64 4SL N10 H31 SING N N 65 4SL N17 H32 SING N N 66 4SL C18 H34 SING N N 67 4SL C18 H35 SING N N 68 4SL C18 H36 SING N N 69 4SL C15 H37 SING N N 70 4SL C15 H38 SING N N 71 4SL C15 H39 SING N N 72 4SL C16 H40 SING N N 73 4SL C16 H41 SING N N 74 4SL C16 H42 SING N N 75 4SL C2 H43 SING N N 76 4SL C1 H44 SING N N 77 # 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 4SL SMILES ACDLabs 12.01 "c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(\C(=O)O)C)C)=O)C(C)(C)C)NC" 4SL InChI InChI 1.03 "InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1" 4SL InChIKey InChI 1.03 CNTMOLDWXSVYKD-ZUOPOVGWSA-N 4SL SMILES_CANONICAL CACTVS 3.385 "CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1" 4SL SMILES CACTVS 3.385 "CN[CH](C(=O)N[CH](C(=O)N(C)[CH](C=C(C)C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1" 4SL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)[C@@H](/C=C(/C)\C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)c1ccccc1)NC" 4SL SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)c1ccccc1)NC" # 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 4SL "SYSTEMATIC NAME" ACDLabs 12.01 "N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide" 4SL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(Z,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenyl-butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic 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 4SL "Create component" 2015-05-21 RCSB 4SL "Initial release" 2016-07-27 RCSB #