data_JUY # _chem_comp.id JUY _chem_comp.name "(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-25 _chem_comp.pdbx_modified_date 2019-09-20 _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 491.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUY _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 6MK0 _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 JUY C10 C1 C 0 1 N N N 18.224 42.703 41.890 2.394 1.205 0.093 C10 JUY 1 JUY C13 C2 C 0 1 N N N 17.090 45.527 43.549 5.514 -0.553 1.508 C13 JUY 2 JUY C15 C3 C 0 1 Y N N 18.375 47.869 43.627 7.943 -0.184 1.969 C15 JUY 3 JUY C17 C4 C 0 1 Y N N 17.116 49.833 43.006 9.551 -0.530 0.251 C17 JUY 4 JUY C20 C5 C 0 1 Y N N 14.693 51.053 42.308 10.005 -1.250 -2.334 C20 JUY 5 JUY C22 C6 C 0 1 Y N N 15.994 49.098 42.770 8.497 -0.894 -0.622 C22 JUY 6 JUY C02 C7 C 0 1 N N N 21.239 37.289 39.253 -4.447 3.746 -1.027 C02 JUY 7 JUY C04 C8 C 0 1 N N S 21.218 38.335 40.371 -3.654 2.782 -0.183 C04 JUY 8 JUY C05 C9 C 0 1 N N N 20.693 39.671 39.840 -2.193 2.788 -0.638 C05 JUY 9 JUY C06 C10 C 0 1 N N N 19.651 40.252 40.798 -1.364 1.906 0.298 C06 JUY 10 JUY C08 C11 C 0 1 N N N 17.965 42.136 40.499 0.956 1.199 0.541 C08 JUY 11 JUY C11 C12 C 0 1 N N N 18.237 44.230 41.761 3.224 0.323 1.028 C11 JUY 12 JUY C12 C13 C 0 1 N N N 16.902 44.842 42.194 4.684 0.329 0.573 C12 JUY 13 JUY C14 C14 C 0 1 Y N N 17.094 47.043 43.357 6.952 -0.547 1.060 C14 JUY 14 JUY C16 C15 C 0 1 Y N N 18.359 49.155 43.456 9.252 -0.169 1.577 C16 JUY 15 JUY C18 C16 C 0 1 Y N N 17.128 51.458 42.797 10.874 -0.539 -0.227 C18 JUY 16 JUY C19 C17 C 0 1 Y N N 15.692 52.053 42.615 11.086 -0.903 -1.527 C19 JUY 17 JUY C25 C18 C 0 1 N N N 22.887 38.983 42.193 -5.247 1.043 0.431 C25 JUY 18 JUY C27 C19 C 0 1 Y N N 24.352 39.068 42.642 -5.804 -0.317 0.282 C27 JUY 19 JUY C29 C20 C 0 1 Y N N 26.542 38.847 42.450 -5.968 -2.396 -0.567 C29 JUY 20 JUY C30 C21 C 0 1 Y N N 26.325 39.413 43.876 -7.027 -2.491 0.348 C30 JUY 21 JUY C32 C22 C 0 1 Y N N 27.310 39.650 44.652 -7.766 -3.670 0.449 C32 JUY 22 JUY C33 C23 C 0 1 Y N N 28.583 39.418 44.267 -7.458 -4.746 -0.350 C33 JUY 23 JUY C34 C24 C 0 1 Y N N 28.909 38.884 42.949 -6.411 -4.661 -1.259 C34 JUY 24 JUY C35 C25 C 0 1 Y N N 27.839 38.566 41.948 -5.678 -3.522 -1.374 C35 JUY 25 JUY N07 N1 N 0 1 N N N 18.665 40.962 40.004 0.035 1.912 -0.138 N07 JUY 26 JUY N21 N2 N 0 1 Y N N 14.794 49.709 42.343 8.774 -1.239 -1.884 N21 JUY 27 JUY N23 N3 N 0 1 Y N N 16.018 47.637 42.965 7.237 -0.883 -0.175 N23 JUY 28 JUY N24 N4 N 0 1 N N N 22.579 38.465 40.867 -4.206 1.433 -0.331 N24 JUY 29 JUY N28 N5 N 0 1 Y N N 25.164 38.699 41.836 -5.365 -1.207 -0.542 N28 JUY 30 JUY O01 O1 O 0 1 N N N 22.315 37.062 38.632 -5.378 3.346 -1.686 O01 JUY 31 JUY O03 O2 O 0 1 N N N 20.198 36.640 38.955 -4.119 5.047 -1.048 O03 JUY 32 JUY O09 O3 O 0 1 N N N 17.174 42.682 39.810 0.626 0.553 1.513 O09 JUY 33 JUY O26 O4 O 0 1 N N N 22.012 39.327 42.918 -5.727 1.811 1.242 O26 JUY 34 JUY S31 S1 S 0 1 Y N N 24.586 39.603 44.075 -7.155 -0.958 1.207 S31 JUY 35 JUY H1 H1 H 0 1 N N N 17.426 42.390 42.579 2.460 0.819 -0.924 H1 JUY 36 JUY H2 H2 H 0 1 N N N 19.195 42.348 42.267 2.779 2.225 0.119 H2 JUY 37 JUY H3 H3 H 0 1 N N N 16.266 45.245 44.220 5.448 -0.166 2.525 H3 JUY 38 JUY H4 H4 H 0 1 N N N 18.047 45.211 43.990 5.129 -1.572 1.482 H4 JUY 39 JUY H5 H5 H 0 1 N N N 19.278 47.377 43.956 7.677 0.088 2.980 H5 JUY 40 JUY H6 H6 H 0 1 N N N 13.729 51.438 42.008 10.186 -1.535 -3.360 H6 JUY 41 JUY H7 H7 H 0 1 N N N 20.556 37.985 41.176 -3.710 3.085 0.863 H7 JUY 42 JUY H8 H8 H 0 1 N N N 21.531 40.377 39.744 -2.128 2.402 -1.655 H8 JUY 43 JUY H9 H9 H 0 1 N N N 20.231 39.513 38.854 -1.809 3.808 -0.611 H9 JUY 44 JUY H10 H10 H 0 1 N N N 19.165 39.440 41.359 -1.429 2.293 1.315 H10 JUY 45 JUY H11 H11 H 0 1 N N N 20.135 40.946 41.501 -1.748 0.887 0.271 H11 JUY 46 JUY H12 H12 H 0 1 N N N 19.039 44.635 42.396 3.158 0.710 2.045 H12 JUY 47 JUY H13 H13 H 0 1 N N N 18.429 44.498 40.712 2.839 -0.696 1.002 H13 JUY 48 JUY H14 H14 H 0 1 N N N 16.575 45.581 41.448 5.069 1.349 0.599 H14 JUY 49 JUY H15 H15 H 0 1 N N N 16.144 44.050 42.282 4.750 -0.057 -0.444 H15 JUY 50 JUY H16 H16 H 0 1 N N N 19.252 49.734 43.641 10.035 0.114 2.265 H16 JUY 51 JUY H17 H17 H 0 1 N N N 18.029 52.054 42.786 11.699 -0.266 0.415 H17 JUY 52 JUY H18 H18 H 0 1 N N N 15.469 53.106 42.709 12.089 -0.922 -1.928 H18 JUY 53 JUY H19 H19 H 0 1 N N N 27.121 40.045 45.639 -8.580 -3.738 1.156 H19 JUY 54 JUY H20 H20 H 0 1 N N N 29.386 39.635 44.957 -8.030 -5.659 -0.270 H20 JUY 55 JUY H21 H21 H 0 1 N N N 29.943 38.714 42.689 -6.176 -5.511 -1.883 H21 JUY 56 JUY H22 H22 H 0 1 N N N 28.033 38.170 40.962 -4.868 -3.475 -2.087 H22 JUY 57 JUY H23 H23 H 0 1 N N N 18.460 40.632 39.083 0.299 2.429 -0.915 H23 JUY 58 JUY H24 H24 H 0 1 N N N 23.334 38.187 40.273 -3.822 0.821 -0.978 H24 JUY 59 JUY H25 H25 H 0 1 N N N 20.394 36.030 38.254 -4.657 5.627 -1.605 H25 JUY 60 # # 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 JUY O01 C02 DOUB N N 1 JUY O03 C02 SING N N 2 JUY C02 C04 SING N N 3 JUY O09 C08 DOUB N N 4 JUY C05 C04 SING N N 5 JUY C05 C06 SING N N 6 JUY N07 C08 SING N N 7 JUY N07 C06 SING N N 8 JUY C04 N24 SING N N 9 JUY C08 C10 SING N N 10 JUY N24 C25 SING N N 11 JUY C11 C10 SING N N 12 JUY C11 C12 SING N N 13 JUY N28 C29 SING Y N 14 JUY N28 C27 DOUB Y N 15 JUY C35 C29 DOUB Y N 16 JUY C35 C34 SING Y N 17 JUY C25 C27 SING N N 18 JUY C25 O26 DOUB N N 19 JUY C12 C13 SING N N 20 JUY C20 N21 DOUB Y N 21 JUY C20 C19 SING Y N 22 JUY N21 C22 SING Y N 23 JUY C29 C30 SING Y N 24 JUY C19 C18 DOUB Y N 25 JUY C27 S31 SING Y N 26 JUY C22 N23 DOUB Y N 27 JUY C22 C17 SING Y N 28 JUY C18 C17 SING Y N 29 JUY C34 C33 DOUB Y N 30 JUY N23 C14 SING Y N 31 JUY C17 C16 DOUB Y N 32 JUY C14 C13 SING N N 33 JUY C14 C15 DOUB Y N 34 JUY C16 C15 SING Y N 35 JUY C30 S31 SING Y N 36 JUY C30 C32 DOUB Y N 37 JUY C33 C32 SING Y N 38 JUY C10 H1 SING N N 39 JUY C10 H2 SING N N 40 JUY C13 H3 SING N N 41 JUY C13 H4 SING N N 42 JUY C15 H5 SING N N 43 JUY C20 H6 SING N N 44 JUY C04 H7 SING N N 45 JUY C05 H8 SING N N 46 JUY C05 H9 SING N N 47 JUY C06 H10 SING N N 48 JUY C06 H11 SING N N 49 JUY C11 H12 SING N N 50 JUY C11 H13 SING N N 51 JUY C12 H14 SING N N 52 JUY C12 H15 SING N N 53 JUY C16 H16 SING N N 54 JUY C18 H17 SING N N 55 JUY C19 H18 SING N N 56 JUY C32 H19 SING N N 57 JUY C33 H20 SING N N 58 JUY C34 H21 SING N N 59 JUY C35 H22 SING N N 60 JUY N07 H23 SING N N 61 JUY N24 H24 SING N N 62 JUY O03 H25 SING N N 63 # # 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 JUY SMILES ACDLabs 12.01 "C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O)CCCc3ccc4c(n3)nccc4" JUY InChI InChI 1.03 "InChI=1S/C25H25N5O4S/c31-21(10-4-1-7-17-12-11-16-6-5-14-27-22(16)28-17)26-15-13-19(25(33)34)29-23(32)24-30-18-8-2-3-9-20(18)35-24/h2-3,5-6,8-9,11-12,14,19H,1,4,7,10,13,15H2,(H,26,31)(H,29,32)(H,33,34)/t19-/m0/s1" JUY InChIKey InChI 1.03 WHGYZWMTBKTNLT-IBGZPJMESA-N JUY SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3" JUY SMILES CACTVS 3.385 "OC(=O)[CH](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3" JUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(s2)C(=O)N[C@@H](CCNC(=O)CCCCc3ccc4cccnc4n3)C(=O)O" JUY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(s2)C(=O)NC(CCNC(=O)CCCCc3ccc4cccnc4n3)C(=O)O" # # 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 JUY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid" JUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(1,3-benzothiazol-2-ylcarbonylamino)-4-[5-(1,8-naphthyridin-2-yl)pentanoylamino]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 JUY "Create component" 2018-09-25 RCSB JUY "Initial release" 2019-09-25 RCSB ##