data_2YT # _chem_comp.id 2YT _chem_comp.name "L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PHE-PHE-ARG-chloromethylketone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 503.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YT _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 4Q7Z _chem_comp.pdbx_subcomponent_list "PHE PHE AR7 0QE" _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 2YT N1 N1 N 0 1 N N N -19.499 -6.714 -2.820 4.779 1.382 -0.560 N PHE 1 2YT C2 C2 C 0 1 N N S -18.463 -7.645 -2.375 3.820 0.518 0.141 CA PHE 2 2YT C10 C10 C 0 1 N N N -17.741 -6.989 -1.228 2.438 0.750 -0.412 C PHE 3 2YT O34 O34 O 0 1 N N N -18.418 -6.370 -0.386 2.191 1.772 -1.017 O PHE 4 2YT C3 C3 C 0 1 N N N -17.631 -7.917 -3.640 3.834 0.846 1.635 CB PHE 5 2YT C4 C4 C 0 1 Y N N -16.164 -8.301 -3.603 5.181 0.498 2.213 CG PHE 6 2YT C5 C5 C 0 1 Y N N -15.205 -7.372 -4.009 5.410 -0.768 2.720 CD1 PHE 7 2YT C9 C9 C 0 1 Y N N -15.766 -9.580 -3.225 6.191 1.442 2.232 CD2 PHE 8 2YT C6 C6 C 0 1 Y N N -13.857 -7.699 -4.005 6.646 -1.087 3.251 CE1 PHE 9 2YT C8 C8 C 0 1 Y N N -14.416 -9.911 -3.225 7.427 1.122 2.763 CE2 PHE 10 2YT C7 C7 C 0 1 Y N N -13.465 -8.973 -3.615 7.653 -0.141 3.274 CZ PHE 11 2YT N11 N11 N 0 1 N N N -16.414 -7.088 -1.144 1.476 -0.177 -0.233 N PHE 12 2YT C12 C12 C 0 1 N N S -15.649 -6.452 -0.063 0.132 0.049 -0.771 CA PHE 13 2YT C20 C20 C 0 1 N N N -15.806 -4.954 -0.107 -0.869 -0.745 0.029 C PHE 14 2YT O33 O33 O 0 1 N N N -15.812 -4.317 -1.146 -0.496 -1.433 0.956 O PHE 15 2YT C13 C13 C 0 1 N N N -14.169 -6.724 -0.267 0.086 -0.397 -2.233 CB PHE 16 2YT C14 C14 C 0 1 Y N N -13.676 -8.017 0.357 0.996 0.479 -3.055 CG PHE 17 2YT C19 C19 C 0 1 Y N N -12.733 -8.779 -0.338 0.507 1.638 -3.628 CD1 PHE 18 2YT C15 C15 C 0 1 Y N N -14.080 -8.476 1.613 2.321 0.127 -3.230 CD2 PHE 19 2YT C18 C18 C 0 1 Y N N -12.220 -9.956 0.194 1.342 2.442 -4.382 CE1 PHE 20 2YT C16 C16 C 0 1 Y N N -13.582 -9.654 2.148 3.156 0.931 -3.984 CE2 PHE 21 2YT C17 C17 C 0 1 Y N N -12.650 -10.401 1.437 2.666 2.087 -4.561 CZ PHE 22 2YT N21 N21 N 0 1 N N N -15.933 -4.313 1.087 -2.178 -0.692 -0.287 N21 AR7 23 2YT C22 C22 C 0 1 N N S -16.085 -2.854 1.195 -3.151 -1.464 0.490 C22 AR7 24 2YT C23 C23 C 0 1 N N N -17.383 -2.507 1.974 -4.527 -0.803 0.386 C23 AR7 25 2YT C24 C24 C 0 1 N N N -18.628 -3.230 1.450 -4.482 0.575 1.049 C24 AR7 26 2YT C25 C25 C 0 1 N N N -18.924 -2.922 -0.022 -5.858 1.236 0.945 C25 AR7 27 2YT N26 N26 N 0 1 N N N -20.241 -3.499 -0.332 -5.815 2.555 1.579 N26 AR7 28 2YT C27 C27 C 0 1 N N N -20.826 -3.349 -1.562 -6.943 3.341 1.609 C27 AR7 29 2YT N28 N28 N 0 1 N N N -20.223 -2.554 -2.494 -8.051 2.911 1.072 N28 AR7 30 2YT N29 N29 N 0 1 N N N -21.960 -3.950 -1.856 -6.903 4.579 2.204 N29 AR7 31 2YT C30 C30 C 0 1 N N S -14.880 -2.243 1.941 -3.226 -2.890 -0.060 C30 AR7 32 2YT O31 O31 O 0 1 N N N -14.923 -0.855 1.707 -4.175 -3.643 0.698 O31 AR7 33 2YT C32 C32 C 0 1 N N N -13.602 -2.754 1.236 -1.850 -3.551 0.044 C1 0QE 34 2YT CL1 CL1 CL 0 0 N Y N -12.896 -3.961 1.816 -1.903 -5.175 -0.737 CL1 0QE 35 2YT H9 H9 H 0 1 N N N -20.092 -6.482 -2.049 4.543 2.356 -0.440 H PHE 36 2YT H10 H10 H 0 1 N N N -19.070 -5.882 -3.173 5.723 1.199 -0.252 H2 PHE 37 2YT H14 H14 H 0 1 N N N -18.919 -8.586 -2.034 4.099 -0.526 -0.004 HA PHE 38 2YT H12 H12 H 0 1 N N N -17.688 -6.998 -4.242 3.643 1.910 1.775 HB2 PHE 39 2YT H13 H13 H 0 1 N N N -18.144 -8.734 -4.169 3.061 0.269 2.141 HB3 PHE 40 2YT H1 H1 H 0 1 N N N -15.516 -6.389 -4.330 4.622 -1.507 2.702 HD1 PHE 41 2YT H5 H5 H 0 1 N N N -16.504 -10.313 -2.933 6.014 2.430 1.832 HD2 PHE 42 2YT H2 H2 H 0 1 N N N -13.119 -6.969 -4.303 6.824 -2.076 3.647 HE1 PHE 43 2YT H4 H4 H 0 1 N N N -14.104 -10.899 -2.921 8.215 1.860 2.777 HE2 PHE 44 2YT H3 H3 H 0 1 N N N -12.418 -9.237 -3.614 8.619 -0.391 3.689 HZ PHE 45 2YT H15 H15 H 0 1 N N N -15.923 -7.612 -1.840 1.674 -0.994 0.251 H PHE 46 2YT H6 H6 H 0 1 N N N -15.969 -6.837 0.916 -0.112 1.110 -0.706 HA PHE 47 2YT H7 H7 H 0 1 N N N -13.973 -6.768 -1.349 0.415 -1.433 -2.308 HB2 PHE 48 2YT H8 H8 H 0 1 N N N -13.602 -5.891 0.175 -0.935 -0.312 -2.607 HB3 PHE 49 2YT H20 H20 H 0 1 N N N -12.396 -8.446 -1.309 -0.527 1.916 -3.488 HD1 PHE 50 2YT H16 H16 H 0 1 N N N -14.796 -7.900 2.180 2.704 -0.776 -2.778 HD2 PHE 51 2YT H19 H19 H 0 1 N N N -11.487 -10.524 -0.359 0.960 3.347 -4.830 HE1 PHE 52 2YT H17 H17 H 0 1 N N N -13.918 -9.991 3.117 4.191 0.656 -4.121 HE2 PHE 53 2YT H18 H18 H 0 1 N N N -12.263 -11.321 1.849 3.318 2.715 -5.150 HZ PHE 54 2YT H21 H21 H 0 1 N N N -15.923 -4.857 1.926 -2.476 -0.142 -1.028 H21 AR7 55 2YT H22 H22 H 0 1 N N N -16.145 -2.409 0.191 -2.840 -1.494 1.535 H22 AR7 56 2YT H23 H23 H 0 1 N N N -17.239 -2.783 3.029 -4.798 -0.693 -0.664 H23 AR7 57 2YT H24 H24 H 0 1 N N N -17.554 -1.423 1.899 -5.267 -1.425 0.890 H24 AR7 58 2YT H25 H25 H 0 1 N N N -19.494 -2.920 2.054 -4.210 0.465 2.099 H25 AR7 59 2YT H26 H26 H 0 1 N N N -18.475 -4.314 1.557 -3.741 1.196 0.545 H26 AR7 60 2YT H27 H27 H 0 1 N N N -18.154 -3.375 -0.664 -6.129 1.346 -0.105 H27 AR7 61 2YT H28 H28 H 0 1 N N N -18.942 -1.834 -0.183 -6.598 0.614 1.448 H28 AR7 62 2YT H29 H29 H 0 1 N N N -20.723 -4.016 0.375 -4.991 2.875 1.978 H29 AR7 63 2YT H30 H30 H 0 1 N N N -19.375 -2.150 -2.150 -8.079 2.037 0.652 H30 AR7 64 2YT H31 H31 H 0 1 N N N -22.410 -4.529 -1.176 -6.079 4.899 2.603 H31 AR7 65 2YT H32 H32 H 0 1 N N N -22.371 -3.828 -2.759 -7.699 5.134 2.225 H32 AR7 66 2YT H33 H33 H 0 1 N N N -14.887 -2.512 3.008 -3.537 -2.860 -1.104 H33 AR7 67 2YT H34 H34 H 0 1 N N N -14.195 -0.436 2.150 -3.962 -3.711 1.639 H34 AR7 68 2YT H35 H35 H 0 1 N N N -13.879 -3.005 0.201 -1.110 -2.929 -0.459 H 0QE 69 2YT H36 H36 H 0 1 N N N -12.879 -1.925 1.231 -1.579 -3.661 1.094 HA 0QE 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 2YT C5 C6 DOUB Y N 1 2YT C5 C4 SING Y N 2 2YT C6 C7 SING Y N 3 2YT C3 C4 SING N N 4 2YT C3 C2 SING N N 5 2YT C7 C8 DOUB Y N 6 2YT C4 C9 DOUB Y N 7 2YT C8 C9 SING Y N 8 2YT N1 C2 SING N N 9 2YT N28 C27 DOUB N N 10 2YT C2 C10 SING N N 11 2YT N29 C27 SING N N 12 2YT C27 N26 SING N N 13 2YT C10 N11 SING N N 14 2YT C10 O34 DOUB N N 15 2YT O33 C20 DOUB N N 16 2YT N11 C12 SING N N 17 2YT C19 C18 DOUB Y N 18 2YT C19 C14 SING Y N 19 2YT N26 C25 SING N N 20 2YT C13 C12 SING N N 21 2YT C13 C14 SING N N 22 2YT C20 C12 SING N N 23 2YT C20 N21 SING N N 24 2YT C25 C24 SING N N 25 2YT C18 C17 SING Y N 26 2YT C14 C15 DOUB Y N 27 2YT N21 C22 SING N N 28 2YT C22 C30 SING N N 29 2YT C22 C23 SING N N 30 2YT C32 C30 SING N N 31 2YT C17 C16 DOUB Y N 32 2YT C24 C23 SING N N 33 2YT C15 C16 SING Y N 34 2YT O31 C30 SING N N 35 2YT C32 CL1 SING N N 36 2YT C5 H1 SING N N 37 2YT C6 H2 SING N N 38 2YT C7 H3 SING N N 39 2YT C8 H4 SING N N 40 2YT C9 H5 SING N N 41 2YT C12 H6 SING N N 42 2YT C13 H7 SING N N 43 2YT C13 H8 SING N N 44 2YT N1 H9 SING N N 45 2YT N1 H10 SING N N 46 2YT C3 H12 SING N N 47 2YT C3 H13 SING N N 48 2YT C2 H14 SING N N 49 2YT N11 H15 SING N N 50 2YT C15 H16 SING N N 51 2YT C16 H17 SING N N 52 2YT C17 H18 SING N N 53 2YT C18 H19 SING N N 54 2YT C19 H20 SING N N 55 2YT N21 H21 SING N N 56 2YT C22 H22 SING N N 57 2YT C23 H23 SING N N 58 2YT C23 H24 SING N N 59 2YT C24 H25 SING N N 60 2YT C24 H26 SING N N 61 2YT C25 H27 SING N N 62 2YT C25 H28 SING N N 63 2YT N26 H29 SING N N 64 2YT N28 H30 SING N N 65 2YT N29 H31 SING N N 66 2YT N29 H32 SING N N 67 2YT C30 H33 SING N N 68 2YT O31 H34 SING N N 69 2YT C32 H35 SING N N 70 2YT C32 H36 SING N N 71 # # 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 2YT SMILES ACDLabs 12.01 "ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N" 2YT InChI InChI 1.03 "InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20-,21-,22+/m0/s1" 2YT InChIKey InChI 1.03 ZKHBINZTIMXMQW-MYGLTJDJSA-N 2YT SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl" 2YT SMILES CACTVS 3.385 "N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)CCl" 2YT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\NCCC[C@@H]([C@@H](CCl)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)N" 2YT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(CCl)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 2YT "SYSTEMATIC NAME" ACDLabs 12.01 "L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide" 2YT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-N-[(2S)-1-[[(2S,3S)-6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-phenyl-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 2YT "Create component" 2014-04-29 RCSB 2YT "Initial release" 2014-09-03 RCSB 2YT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2YT _pdbx_chem_comp_synonyms.name PHE-PHE-ARG-chloromethylketone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##