data_MXG # _chem_comp.id MXG _chem_comp.name "2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N6 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-03 _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 584.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXG _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 1O07 _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 MXG O34 O34 O 0 1 N N N 14.777 6.666 10.755 -0.681 2.409 9.146 O34 MXG 1 MXG C33 C33 C 0 1 N N N 15.523 5.704 10.643 0.512 2.214 9.054 C33 MXG 2 MXG C35 C35 C 0 1 N N N 14.960 4.318 10.531 1.441 2.709 10.132 C35 MXG 3 MXG N32 N32 N 0 1 N N N 16.852 5.835 10.582 1.006 1.555 7.988 N32 MXG 4 MXG C30 C30 C 0 1 N N S 17.444 7.164 10.656 0.103 1.074 6.940 C30 MXG 5 MXG C31 C31 C 0 1 N N N 18.192 7.392 11.971 -0.062 2.157 5.872 C31 MXG 6 MXG C28 C28 C 0 1 N N N 18.231 7.504 9.408 0.679 -0.167 6.311 C28 MXG 7 MXG O29 O29 O 0 1 N N N 17.743 8.343 8.667 1.740 -0.607 6.699 O29 MXG 8 MXG N27 N27 N 0 1 N N N 19.385 6.911 9.060 0.015 -0.789 5.316 N27 MXG 9 MXG C23 C23 C 0 1 N N R 20.184 5.902 9.757 0.576 -1.997 4.705 C23 MXG 10 MXG C24 C24 C 0 1 N N N 19.837 4.469 9.423 0.086 -3.211 5.451 C24 MXG 11 MXG O26 O26 O 0 1 N N N 19.613 3.700 10.375 -1.114 -3.192 6.050 O26 MXG 12 MXG O25 O25 O 0 1 N N N 19.809 4.045 8.251 0.775 -4.202 5.510 O25 MXG 13 MXG C22 C22 C 0 1 N N N 21.593 6.305 9.326 0.131 -2.082 3.243 C22 MXG 14 MXG C21 C21 C 0 1 N N N 22.699 5.389 9.831 0.628 -0.849 2.486 C21 MXG 15 MXG C19 C19 C 0 1 N N N 22.935 5.480 11.324 0.189 -0.933 1.047 C19 MXG 16 MXG O20 O20 O 0 1 N N N 23.065 4.438 11.941 -0.457 -1.885 0.664 O20 MXG 17 MXG N18 N18 N 0 1 N N N 23.072 6.697 11.881 0.515 0.049 0.184 N18 MXG 18 MXG C12 C12 C 0 1 N N S 23.328 7.033 13.299 0.089 -0.031 -1.214 C12 MXG 19 MXG C13 C13 C 0 1 N N N 22.180 6.474 14.162 -1.279 0.634 -1.370 C13 MXG 20 MXG C14 C14 C 0 1 N N N 21.172 7.534 14.616 -2.299 -0.081 -0.483 C14 MXG 21 MXG C15 C15 C 0 1 N N N 20.158 6.981 15.615 -3.667 0.584 -0.639 C15 MXG 22 MXG C16 C16 C 0 1 N N N 18.780 7.645 15.496 -4.688 -0.131 0.247 C16 MXG 23 MXG N17 N17 N 0 1 N N N 18.866 9.064 15.198 -6.002 0.508 0.097 N17 MXG 24 MXG C10 C10 C 0 1 N N N 24.709 6.650 13.805 1.094 0.673 -2.087 C10 MXG 25 MXG O11 O11 O 0 1 N N N 25.491 6.004 13.130 2.070 1.193 -1.590 O11 MXG 26 MXG N9 N9 N 0 1 N N N 25.036 7.087 15.023 0.908 0.727 -3.421 N9 MXG 27 MXG C7 C7 C 0 1 N N R 26.330 6.952 15.702 1.885 1.413 -4.270 C7 MXG 28 MXG C8 C8 C 0 1 N N N 26.647 5.619 16.372 1.497 2.862 -4.412 C8 MXG 29 MXG O8A O8A O 0 1 N N N 25.827 4.979 16.969 0.507 3.279 -3.861 O8A MXG 30 MXG C6 C6 C 0 1 N N R 26.366 8.069 16.751 1.912 0.755 -5.651 C6 MXG 31 MXG S1 S1 S 0 1 N N N 27.646 9.211 16.323 2.398 -0.984 -5.474 S1 MXG 32 MXG N5 N5 N 0 1 N N N 25.154 8.902 16.811 0.596 0.864 -6.258 N5 MXG 33 MXG C4 C4 C 0 1 N N N 25.087 9.891 17.615 0.023 0.022 -7.028 C4 MXG 34 MXG C4A C4A C 0 1 N N N 23.891 10.746 17.637 -1.327 0.373 -7.542 C4A MXG 35 MXG O4B O4B O 0 1 N N N 24.004 11.966 17.931 -1.863 -0.333 -8.370 O4B MXG 36 MXG O4A O4A O 0 1 N N N 22.780 10.253 17.342 -1.955 1.474 -7.088 O4A MXG 37 MXG C3 C3 C 0 1 N N N 26.252 10.121 18.479 0.593 -1.266 -7.447 C3 MXG 38 MXG C3A C3A C 0 1 N N N 26.102 10.374 19.768 -0.164 -2.170 -8.061 C3A MXG 39 MXG C2 C2 C 0 1 N N N 27.647 10.018 17.898 2.055 -1.549 -7.170 C2 MXG 40 MXG H351 1H35 H 0 0 N N N 15.640 3.440 10.428 0.864 3.214 10.906 H351 MXG 41 MXG H352 2H35 H 0 0 N N N 14.288 4.141 11.403 1.974 1.865 10.568 H352 MXG 42 MXG H353 3H35 H 0 0 N N N 14.236 4.301 9.682 2.158 3.408 9.700 H353 MXG 43 MXG H32 H32 H 0 1 N N N 17.384 4.970 10.484 1.961 1.400 7.914 H32 MXG 44 MXG H30 H30 H 0 1 N N N 16.613 7.907 10.677 -0.868 0.843 7.376 H30 MXG 45 MXG H311 1H31 H 0 0 N N N 18.645 8.409 12.027 0.909 2.388 5.435 H311 MXG 46 MXG H312 2H31 H 0 0 N N N 17.533 7.194 12.848 -0.734 1.799 5.092 H312 MXG 47 MXG H313 3H31 H 0 0 N N N 18.957 6.599 12.141 -0.479 3.056 6.327 H313 MXG 48 MXG H27 H27 H 0 1 N N N 19.692 7.270 8.156 -0.833 -0.437 5.006 H27 MXG 49 MXG H23 H23 H 0 1 N N N 20.018 5.896 10.859 1.664 -1.956 4.751 H23 MXG 50 MXG H26 H26 H 0 1 N N N 19.394 2.799 10.165 -1.428 -3.971 6.528 H26 MXG 51 MXG H221 1H22 H 0 0 N N N 21.645 6.400 8.216 0.548 -2.980 2.788 H221 MXG 52 MXG H222 2H22 H 0 0 N N N 21.800 7.360 9.619 -0.957 -2.123 3.197 H222 MXG 53 MXG H211 1H21 H 0 0 N N N 22.503 4.333 9.528 0.211 0.049 2.941 H211 MXG 54 MXG H212 2H21 H 0 0 N N N 23.646 5.572 9.272 1.716 -0.808 2.533 H212 MXG 55 MXG H18 H18 H 0 1 N N N 22.973 7.423 11.171 1.032 0.811 0.490 H18 MXG 56 MXG H12 H12 H 0 1 N N N 23.340 8.144 13.385 0.019 -1.078 -1.512 H12 MXG 57 MXG H131 1H13 H 0 0 N N N 21.661 5.641 13.632 -1.209 1.680 -1.072 H131 MXG 58 MXG H132 2H13 H 0 0 N N N 22.584 5.916 15.038 -1.596 0.574 -2.411 H132 MXG 59 MXG H141 1H14 H 0 0 N N N 21.690 8.432 15.024 -2.368 -1.127 -0.781 H141 MXG 60 MXG H142 2H14 H 0 0 N N N 20.661 8.003 13.743 -1.982 -0.021 0.557 H142 MXG 61 MXG H151 1H15 H 0 0 N N N 20.075 5.872 15.527 -3.598 1.631 -0.341 H151 MXG 62 MXG H152 2H15 H 0 0 N N N 20.546 7.052 16.657 -3.985 0.524 -1.680 H152 MXG 63 MXG H161 1H16 H 0 0 N N N 18.144 7.116 14.747 -4.757 -1.177 -0.051 H161 MXG 64 MXG H162 2H16 H 0 0 N N N 18.168 7.464 16.410 -4.371 -0.070 1.288 H162 MXG 65 MXG H171 1H17 H 0 0 N N N 17.949 9.505 15.118 -6.639 0.005 0.696 H171 MXG 66 MXG H172 2H17 H 0 0 N N N 19.425 9.229 14.361 -5.916 1.438 0.479 H172 MXG 67 MXG HN9 HN9 H 0 1 N N N 24.244 7.555 15.464 0.127 0.311 -3.819 HN9 MXG 68 MXG HC7 HC7 H 0 1 N N N 27.110 7.015 14.908 2.873 1.344 -3.815 HC7 MXG 69 MXG HC8 HC8 H 0 1 N N N 27.587 5.045 16.432 2.105 3.528 -5.007 HC8 MXG 70 MXG HC6 HC6 H 0 1 N N N 26.500 7.539 17.722 2.640 1.268 -6.279 HC6 MXG 71 MXG HO4 HO4 H 0 1 N N N 22.007 10.805 17.356 -2.833 1.702 -7.421 HO4 MXG 72 MXG HC31 1HC3 H 0 0 N N N 25.086 10.449 20.191 -1.228 -2.010 -8.153 HC31 MXG 73 MXG HC32 2HC3 H 0 0 N N N 26.977 10.546 20.416 0.284 -3.064 -8.468 HC32 MXG 74 MXG HC21 1HC2 H 0 0 N N N 28.346 9.519 18.608 2.679 -1.003 -7.877 HC21 MXG 75 MXG HC22 2HC2 H 0 0 N N N 28.137 11.017 17.841 2.248 -2.618 -7.252 HC22 MXG 76 # 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 MXG O34 C33 DOUB N N 1 MXG C33 C35 SING N N 2 MXG C33 N32 SING N N 3 MXG C35 H351 SING N N 4 MXG C35 H352 SING N N 5 MXG C35 H353 SING N N 6 MXG N32 C30 SING N N 7 MXG N32 H32 SING N N 8 MXG C30 C31 SING N N 9 MXG C30 C28 SING N N 10 MXG C30 H30 SING N N 11 MXG C31 H311 SING N N 12 MXG C31 H312 SING N N 13 MXG C31 H313 SING N N 14 MXG C28 O29 DOUB N N 15 MXG C28 N27 SING N N 16 MXG N27 C23 SING N N 17 MXG N27 H27 SING N N 18 MXG C23 C24 SING N N 19 MXG C23 C22 SING N N 20 MXG C23 H23 SING N N 21 MXG C24 O26 SING N N 22 MXG C24 O25 DOUB N N 23 MXG O26 H26 SING N N 24 MXG C22 C21 SING N N 25 MXG C22 H221 SING N N 26 MXG C22 H222 SING N N 27 MXG C21 C19 SING N N 28 MXG C21 H211 SING N N 29 MXG C21 H212 SING N N 30 MXG C19 O20 DOUB N N 31 MXG C19 N18 SING N N 32 MXG N18 C12 SING N N 33 MXG N18 H18 SING N N 34 MXG C12 C13 SING N N 35 MXG C12 C10 SING N N 36 MXG C12 H12 SING N N 37 MXG C13 C14 SING N N 38 MXG C13 H131 SING N N 39 MXG C13 H132 SING N N 40 MXG C14 C15 SING N N 41 MXG C14 H141 SING N N 42 MXG C14 H142 SING N N 43 MXG C15 C16 SING N N 44 MXG C15 H151 SING N N 45 MXG C15 H152 SING N N 46 MXG C16 N17 SING N N 47 MXG C16 H161 SING N N 48 MXG C16 H162 SING N N 49 MXG N17 H171 SING N N 50 MXG N17 H172 SING N N 51 MXG C10 O11 DOUB N N 52 MXG C10 N9 SING N N 53 MXG N9 C7 SING N N 54 MXG N9 HN9 SING N N 55 MXG C7 C8 SING N N 56 MXG C7 C6 SING N N 57 MXG C7 HC7 SING N N 58 MXG C8 O8A DOUB N N 59 MXG C8 HC8 SING N N 60 MXG C6 S1 SING N N 61 MXG C6 N5 SING N N 62 MXG C6 HC6 SING N N 63 MXG S1 C2 SING N N 64 MXG N5 C4 DOUB N N 65 MXG C4 C4A SING N N 66 MXG C4 C3 SING N N 67 MXG C4A O4B DOUB N N 68 MXG C4A O4A SING N N 69 MXG O4A HO4 SING N N 70 MXG C3 C3A DOUB N N 71 MXG C3 C2 SING N N 72 MXG C3A HC31 SING N N 73 MXG C3A HC32 SING N N 74 MXG C2 HC21 SING N N 75 MXG C2 HC22 SING N N 76 # 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 MXG SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)CCCCN)C)C" MXG SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O" MXG SMILES CACTVS 3.341 "C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCCCN)C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O" MXG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@@H]1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C" MXG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C" MXG InChI InChI 1.03 "InChI=1S/C24H36N6O9S/c1-12-11-40-22(30-19(12)24(38)39)17(10-31)29-21(35)15(6-4-5-9-25)27-18(33)8-7-16(23(36)37)28-20(34)13(2)26-14(3)32/h10,13,15-17,22H,1,4-9,11,25H2,2-3H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)(H,36,37)(H,38,39)/t13-,15-,16+,17+,22+/m0/s1" MXG InChIKey InChI 1.03 BZBLEHRBZDVRSG-JKCYHXNASA-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 MXG "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-L-alanyl-D-gamma-glutamyl-N-{(1R)-1-[(2R)-4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxoethyl}-L-lysinamide" MXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(1R)-1-[[(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]-2-oxo-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic 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 MXG "Create component" 2003-03-03 RCSB MXG "Modify descriptor" 2011-06-04 RCSB #