data_MXC # _chem_comp.id MXC _chem_comp.name "(2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-28 _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 426.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXC _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 3FYZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MXC C1 C1 C 0 1 Y N N 107.293 32.840 26.946 -3.875 1.640 -0.343 C1 MXC 1 MXC C2 C2 C 0 1 Y N N 106.645 31.566 26.996 -4.282 0.319 -0.416 C2 MXC 2 MXC C3 C3 C 0 1 Y N N 105.444 31.466 27.763 -3.348 -0.703 -0.166 C3 MXC 3 MXC C4 C4 C 0 1 Y N N 104.569 30.343 28.018 -3.479 -2.078 -0.171 C4 MXC 4 MXC C5 C5 C 0 1 Y N N 103.577 30.785 28.830 -2.212 -2.616 0.152 C5 MXC 5 MXC C6 C6 C 0 1 Y N N 103.756 32.263 29.151 -1.343 -1.538 0.343 C6 MXC 6 MXC C7 C7 C 0 1 Y N N 105.567 33.849 28.386 -1.622 0.929 0.225 C7 MXC 7 MXC C8 C8 C 0 1 Y N N 106.751 33.981 27.638 -2.476 1.933 -0.005 C8 MXC 8 MXC C9 C9 C 0 1 N N N 108.578 32.987 26.163 -4.826 2.731 -0.605 C9 MXC 9 MXC C10 C10 C 0 1 N N N 102.465 29.914 29.346 -1.884 -3.991 0.260 C10 MXC 10 MXC C11 C11 C 0 1 N N S 103.020 33.517 31.369 0.656 -0.324 0.548 C11 MXC 11 MXC C12 C12 C 0 1 N N N 103.847 34.804 31.427 0.502 0.444 1.836 C12 MXC 12 MXC C13 C13 C 0 1 N N R 101.587 33.601 32.004 2.142 -0.534 0.254 C13 MXC 13 MXC C14 C14 C 0 1 N N N 100.901 34.946 31.609 2.754 -1.428 1.334 C14 MXC 14 MXC C15 C15 C 0 1 N N N 101.724 33.465 33.542 2.857 0.819 0.247 C15 MXC 15 MXC C16 C16 C 0 1 N N N 102.347 34.724 35.443 5.044 1.719 -0.074 C16 MXC 16 MXC N1 N1 N 0 1 Y N N 104.994 32.595 28.401 -2.033 -0.389 0.150 N1 MXC 17 MXC N2 N2 N 0 1 N N N 109.091 34.255 26.201 -4.417 4.014 -0.530 N2 MXC 18 MXC N3 N3 N 0 1 N N N 102.948 33.054 29.963 -0.008 -1.629 0.674 N3 MXC 19 MXC N4 N4 N 0 1 N N N 101.500 33.954 36.215 6.362 1.604 -0.328 N4 MXC 20 MXC O1 O1 O 0 1 N N N 101.223 30.367 28.814 -2.735 -4.835 0.068 O1 MXC 21 MXC O2 O2 O 0 1 N N N 109.154 32.103 25.550 -5.981 2.477 -0.889 O2 MXC 22 MXC O3 O3 O 0 1 N N N 104.340 35.353 30.445 -0.099 -0.046 2.763 O3 MXC 23 MXC O4 O4 O 0 1 N N N 104.097 35.487 32.733 1.032 1.671 1.953 O4 MXC 24 MXC O5 O5 O 0 1 N N N 99.178 32.417 32.089 3.699 -1.293 -1.753 O5 MXC 25 MXC O6 O6 O 0 1 N N N 101.139 30.786 31.828 1.684 -0.328 -2.314 O6 MXC 26 MXC O7 O7 O 0 1 N N N 102.164 34.671 34.104 4.268 0.620 -0.032 O7 MXC 27 MXC O8 O8 O 0 1 N N N 103.201 35.417 35.956 4.555 2.815 0.118 O8 MXC 28 MXC S1 S1 S 0 1 N N R 100.499 32.269 31.415 2.332 -1.327 -1.366 S1 MXC 29 MXC H2 H2 H 0 1 N N N 107.049 30.711 26.473 -5.305 0.075 -0.663 H2 MXC 30 MXC H4 H4 H 0 1 N N N 104.684 29.340 27.634 -4.379 -2.637 -0.380 H4 MXC 31 MXC H7 H7 H 0 1 N N N 105.132 34.682 28.918 -0.595 1.151 0.473 H7 MXC 32 MXC H8 H8 H 0 1 N N N 107.253 34.936 27.583 -2.137 2.957 0.057 H8 MXC 33 MXC H10 H10 H 0 1 N N N 102.588 29.076 30.016 -0.877 -4.287 0.514 H10 MXC 34 MXC H11 H11 H 0 1 N N N 103.547 32.789 32.003 0.200 0.238 -0.267 H11 MXC 35 MXC H14 H14 H 0 1 N N N 100.740 35.555 32.511 2.245 -2.392 1.340 H14 MXC 36 MXC H14A H14A H 0 0 N N N 101.547 35.495 30.907 3.814 -1.578 1.125 H14A MXC 37 MXC H14B H14B H 0 0 N N N 99.933 34.737 31.130 2.640 -0.952 2.308 H14B MXC 38 MXC H15 H15 H 0 1 N N N 100.745 33.204 33.970 2.421 1.456 -0.522 H15 MXC 39 MXC H15A H15A H 0 0 N N N 102.459 32.678 33.766 2.743 1.295 1.221 H15A MXC 40 MXC HN2 HN2 H 0 1 N N N 109.931 34.245 25.658 -3.496 4.217 -0.304 HN2 MXC 41 MXC HN2A HN2A H 0 0 N N N 108.701 35.041 26.680 -5.044 4.733 -0.703 HN2A MXC 42 MXC HN3 HN3 H 0 1 N N N 102.940 33.920 29.463 0.110 -2.006 1.602 HN3 MXC 43 MXC HN4 HN4 H 0 1 N N N 100.865 33.466 35.616 6.752 0.729 -0.481 HN4 MXC 44 MXC HN4A HN4A H 0 0 N N N 101.518 33.894 37.213 6.921 2.396 -0.358 HN4A MXC 45 MXC HO4 HO4 H 0 1 N N N 104.618 36.268 32.588 0.907 2.125 2.798 HO4 MXC 46 MXC HO6 HO6 H 0 1 N N N 101.261 30.264 31.044 1.698 -0.600 -3.242 HO6 MXC 47 # 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 MXC C1 C2 DOUB Y N 1 MXC C1 C8 SING Y N 2 MXC C1 C9 SING N N 3 MXC C2 C3 SING Y N 4 MXC C3 C4 DOUB Y N 5 MXC C3 N1 SING Y N 6 MXC C4 C5 SING Y N 7 MXC C5 C6 DOUB Y N 8 MXC C5 C10 SING N N 9 MXC C6 N1 SING Y N 10 MXC C6 N3 SING N N 11 MXC C7 C8 DOUB Y N 12 MXC C7 N1 SING Y N 13 MXC C9 N2 SING N N 14 MXC C9 O2 DOUB N N 15 MXC C10 O1 DOUB N N 16 MXC C11 C12 SING N N 17 MXC C11 C13 SING N N 18 MXC C11 N3 SING N N 19 MXC C12 O3 DOUB N N 20 MXC C12 O4 SING N N 21 MXC C13 C14 SING N N 22 MXC C13 C15 SING N N 23 MXC C13 S1 SING N N 24 MXC C15 O7 SING N N 25 MXC C16 N4 SING N N 26 MXC C16 O7 SING N N 27 MXC C16 O8 DOUB N N 28 MXC O5 S1 DOUB N N 29 MXC O6 S1 SING N N 30 MXC C2 H2 SING N N 31 MXC C4 H4 SING N N 32 MXC C7 H7 SING N N 33 MXC C8 H8 SING N N 34 MXC C10 H10 SING N N 35 MXC C11 H11 SING N N 36 MXC C14 H14 SING N N 37 MXC C14 H14A SING N N 38 MXC C14 H14B SING N N 39 MXC C15 H15 SING N N 40 MXC C15 H15A SING N N 41 MXC N2 HN2 SING N N 42 MXC N2 HN2A SING N N 43 MXC N3 HN3 SING N N 44 MXC N4 HN4 SING N N 45 MXC N4 HN4A SING N N 46 MXC O4 HO4 SING N N 47 MXC O6 HO6 SING N N 48 # 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 MXC SMILES ACDLabs 10.04 "O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc1cc(ccn12)C(=O)N)C=O)N" MXC SMILES_CANONICAL CACTVS 3.341 "C[C@](COC(N)=O)([C@@H](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S@@](O)=O" MXC SMILES CACTVS 3.341 "C[C](COC(N)=O)([CH](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S](O)=O" MXC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COC(=O)N)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)[S@](=O)O" MXC SMILES "OpenEye OEToolkits" 1.5.0 "CC(COC(=O)N)(C(C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)S(=O)O" MXC InChI InChI 1.03 "InChI=1S/C16H18N4O8S/c1-16(29(26)27,7-28-15(18)25)11(14(23)24)19-13-9(6-21)5-10-4-8(12(17)22)2-3-20(10)13/h2-6,11,19H,7H2,1H3,(H2,17,22)(H2,18,25)(H,23,24)(H,26,27)/t11-,16-/m0/s1" MXC InChIKey InChI 1.03 WVRCRSIVCWLCEG-ZBEGNZNMSA-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 MXC "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-N-(7-carbamoyl-2-formylindolizin-3-yl)-4-(carbamoyloxy)-3-sulfino-D-valine" MXC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-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 MXC "Create component" 2009-01-28 PDBJ MXC "Modify aromatic_flag" 2011-06-04 RCSB MXC "Modify descriptor" 2011-06-04 RCSB #