data_CNZ # _chem_comp.id CNZ _chem_comp.name "L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-12-01 _chem_comp.pdbx_modified_date 2018-06-01 _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 502.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNZ _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 6F51 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CNZ N1 N1 N 1 1 N N N -2.312 -12.694 22.713 -6.811 -3.215 -1.995 N1 CNZ 1 CNZ CA1 C1 C 0 1 N N S -1.928 -13.859 23.563 -6.366 -3.553 -0.636 CA1 CNZ 2 CNZ C1 C2 C 0 1 N N N -2.602 -15.137 23.030 -7.528 -4.100 0.152 C1 CNZ 3 CNZ O11 O1 O 0 1 N N N -2.059 -16.237 23.265 -7.306 -4.837 1.251 O11 CNZ 4 CNZ CB1 C3 C 0 1 N N N -2.273 -13.543 25.019 -5.830 -2.296 0.052 CB1 CNZ 5 CNZ CG1 C4 C 0 1 N N N -1.768 -14.572 26.005 -4.574 -1.812 -0.676 CG1 CNZ 6 CNZ CD1 C5 C 0 1 N N N -1.731 -14.089 27.438 -4.046 -0.574 0.002 CD1 CNZ 7 CNZ OE1 O2 O 0 1 N N N -1.832 -12.897 27.729 -4.617 -0.123 0.973 OE1 CNZ 8 CNZ O12 O3 O 0 1 N N N -3.648 -14.982 22.375 -8.660 -3.874 -0.207 O12 CNZ 9 CNZ N2 N2 N 0 1 N N N -1.547 -15.045 28.354 -2.938 0.032 -0.469 N2 CNZ 10 CNZ CA2 C6 C 0 1 N N R -1.575 -14.795 29.778 -2.425 1.236 0.190 CA2 CNZ 11 CNZ C2 C7 C 0 1 N N N -0.148 -14.705 30.320 -3.142 2.448 -0.347 C2 CNZ 12 CNZ O2 O4 O 0 1 N N N 0.651 -15.615 30.114 -3.998 2.319 -1.197 O2 CNZ 13 CNZ CB2 C8 C 0 1 N N N -2.359 -15.898 30.492 -0.926 1.367 -0.084 CB2 CNZ 14 CNZ SG2 S1 S 0 1 N N N -2.882 -15.175 32.061 -0.062 -0.091 0.562 SG2 CNZ 15 CNZ CZ4 C9 C 0 1 Y N N -11.760 -13.952 31.556 8.987 -1.820 0.222 CZ4 CNZ 16 CNZ CE4 C10 C 0 1 Y N N -13.131 -13.740 31.625 10.351 -1.783 0.015 CE4 CNZ 17 CNZ CD4 C11 C 0 1 Y N N -13.620 -12.516 32.001 10.926 -0.700 -0.626 CD4 CNZ 18 CNZ CG4 C12 C 0 1 Y N N -12.749 -11.484 32.270 10.140 0.350 -1.063 CG4 CNZ 19 CNZ CB4 C13 C 0 1 Y N N -11.379 -11.683 32.184 8.775 0.324 -0.862 CB4 CNZ 20 CNZ CH4 C14 C 0 1 Y N N -10.860 -12.934 31.860 8.189 -0.764 -0.217 CH4 CNZ 21 CNZ CH5 C15 C 0 1 Y N N -9.415 -13.218 32.000 6.723 -0.799 0.002 CH5 CNZ 22 CNZ CB5 C16 C 0 1 Y N N -8.475 -12.765 31.067 6.141 -1.887 0.653 CB5 CNZ 23 CNZ CG5 C17 C 0 1 Y N N -7.132 -13.090 31.188 4.786 -1.921 0.857 CG5 CNZ 24 CNZ CD5 C18 C 0 1 Y N N -6.690 -13.867 32.254 3.986 -0.862 0.412 CD5 CNZ 25 CNZ CE5 C19 C 0 1 Y N N -7.613 -14.273 33.205 4.571 0.229 -0.241 CE5 CNZ 26 CNZ CZ5 C20 C 0 1 Y N N -8.950 -13.975 33.065 5.928 0.261 -0.438 CZ5 CNZ 27 CNZ O5 O5 O 0 1 N N N -5.037 -14.986 33.509 2.025 -1.842 1.194 O5 CNZ 28 CNZ N3 N3 N 0 1 N N N 0.181 -13.576 30.948 -2.832 3.674 0.117 N3 CNZ 29 CNZ CA3 C21 C 0 1 N N N 1.543 -13.323 31.375 -3.530 4.852 -0.405 CA3 CNZ 30 CNZ C3 C22 C 0 1 N N N 2.127 -12.007 30.878 -3.001 6.090 0.273 C3 CNZ 31 CNZ C13 C23 C 0 1 N N N -4.223 -14.058 31.490 1.672 0.244 0.149 C13 CNZ 32 CNZ O31 O6 O 0 1 N N N 1.528 -11.382 29.972 -2.132 5.998 1.107 O31 CNZ 33 CNZ C14 C24 C 0 1 N N N -5.306 -14.363 32.498 2.532 -0.896 0.629 C14 CNZ 34 CNZ O32 O7 O 0 1 N N N 3.190 -11.628 31.427 -3.497 7.295 -0.050 O32 CNZ 35 CNZ H12N H1 H 0 0 N N N -1.872 -11.867 23.062 -6.032 -2.848 -2.522 H12N CNZ 36 CNZ H11N H2 H 0 0 N N N -2.016 -12.856 21.772 -7.164 -4.043 -2.449 H11N CNZ 37 CNZ H1 H3 H 0 1 N N N -3.305 -12.578 22.735 -7.541 -2.520 -1.947 H1 CNZ 38 CNZ HA1 H4 H 0 1 N N N -0.839 -13.997 23.494 -5.577 -4.303 -0.688 HA1 CNZ 39 CNZ H4 H5 H 0 1 N N N -2.568 -16.933 22.867 -8.084 -5.166 1.723 H4 CNZ 40 CNZ HB11 H6 H 0 0 N N N -1.830 -12.570 25.277 -6.589 -1.515 0.025 HB11 CNZ 41 CNZ HB12 H7 H 0 0 N N N -3.368 -13.483 25.111 -5.582 -2.527 1.089 HB12 CNZ 42 CNZ HG12 H8 H 0 0 N N N -2.427 -15.452 25.954 -3.814 -2.593 -0.649 HG12 CNZ 43 CNZ HG11 H9 H 0 0 N N N -0.748 -14.860 25.711 -4.821 -1.581 -1.712 HG11 CNZ 44 CNZ H2 H10 H 0 1 N N N -1.382 -15.980 28.039 -2.481 -0.328 -1.245 H2 CNZ 45 CNZ HA2 H11 H 0 1 N N N -2.078 -13.836 29.970 -2.593 1.161 1.264 HA2 CNZ 46 CNZ HB22 H12 H 0 0 N N N -3.234 -16.197 29.895 -0.758 1.442 -1.159 HB22 CNZ 47 CNZ HB21 H13 H 0 0 N N N -1.718 -16.775 30.667 -0.544 2.263 0.406 HB21 CNZ 48 CNZ HZ4 H14 H 0 1 N N N -11.386 -14.922 31.262 8.538 -2.668 0.718 HZ4 CNZ 49 CNZ HE4 H15 H 0 1 N N N -13.813 -14.541 31.382 10.970 -2.600 0.354 HE4 CNZ 50 CNZ HD4 H16 H 0 1 N N N -14.685 -12.361 32.086 11.994 -0.676 -0.786 HD4 CNZ 51 CNZ HG4 H17 H 0 1 N N N -13.135 -10.515 32.549 10.595 1.193 -1.562 HG4 CNZ 52 CNZ HB4 H18 H 0 1 N N N -10.707 -10.858 32.370 8.162 1.145 -1.203 HB4 CNZ 53 CNZ HB5 H19 H 0 1 N N N -8.801 -12.152 30.239 6.759 -2.704 0.997 HB5 CNZ 54 CNZ HG5 H20 H 0 1 N N N -6.426 -12.738 30.451 4.336 -2.764 1.360 HG5 CNZ 55 CNZ HE5 H21 H 0 1 N N N -7.279 -14.831 34.067 3.956 1.047 -0.586 HE5 CNZ 56 CNZ HZ5 H22 H 0 1 N N N -9.652 -14.339 33.801 6.381 1.104 -0.938 HZ5 CNZ 57 CNZ H3 H23 H 0 1 N N N -0.525 -12.891 31.128 -2.148 3.778 0.796 H3 CNZ 58 CNZ HA31 H24 H 0 0 N N N 2.177 -14.142 31.004 -3.362 4.927 -1.480 HA31 CNZ 59 CNZ HA32 H25 H 0 0 N N N 1.562 -13.314 32.475 -4.598 4.759 -0.210 HA32 CNZ 60 CNZ H132 H26 H 0 0 N N N -3.916 -13.003 31.535 1.774 0.347 -0.932 H132 CNZ 61 CNZ H131 H27 H 0 0 N N N -4.544 -14.303 30.467 1.989 1.167 0.633 H131 CNZ 62 CNZ H5 H28 H 0 1 N N N 3.464 -10.801 31.050 -3.127 8.060 0.412 H5 CNZ 63 # 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 CNZ O12 C1 DOUB N N 1 CNZ N1 CA1 SING N N 2 CNZ C1 O11 SING N N 3 CNZ C1 CA1 SING N N 4 CNZ CA1 CB1 SING N N 5 CNZ CB1 CG1 SING N N 6 CNZ CG1 CD1 SING N N 7 CNZ CD1 OE1 DOUB N N 8 CNZ CD1 N2 SING N N 9 CNZ N2 CA2 SING N N 10 CNZ CA2 C2 SING N N 11 CNZ CA2 CB2 SING N N 12 CNZ O31 C3 DOUB N N 13 CNZ O2 C2 DOUB N N 14 CNZ C2 N3 SING N N 15 CNZ CB2 SG2 SING N N 16 CNZ C3 CA3 SING N N 17 CNZ C3 O32 SING N N 18 CNZ N3 CA3 SING N N 19 CNZ CB5 CG5 DOUB Y N 20 CNZ CB5 CH5 SING Y N 21 CNZ CG5 CD5 SING Y N 22 CNZ C13 SG2 SING N N 23 CNZ C13 C14 SING N N 24 CNZ CZ4 CE4 DOUB Y N 25 CNZ CZ4 CH4 SING Y N 26 CNZ CE4 CD4 SING Y N 27 CNZ CH4 CH5 SING N N 28 CNZ CH4 CB4 DOUB Y N 29 CNZ CH5 CZ5 DOUB Y N 30 CNZ CD4 CG4 DOUB Y N 31 CNZ CB4 CG4 SING Y N 32 CNZ CD5 C14 SING N N 33 CNZ CD5 CE5 DOUB Y N 34 CNZ C14 O5 DOUB N N 35 CNZ CZ5 CE5 SING Y N 36 CNZ N1 H12N SING N N 37 CNZ N1 H11N SING N N 38 CNZ N1 H1 SING N N 39 CNZ CA1 HA1 SING N N 40 CNZ O11 H4 SING N N 41 CNZ CB1 HB11 SING N N 42 CNZ CB1 HB12 SING N N 43 CNZ CG1 HG12 SING N N 44 CNZ CG1 HG11 SING N N 45 CNZ N2 H2 SING N N 46 CNZ CA2 HA2 SING N N 47 CNZ CB2 HB22 SING N N 48 CNZ CB2 HB21 SING N N 49 CNZ CZ4 HZ4 SING N N 50 CNZ CE4 HE4 SING N N 51 CNZ CD4 HD4 SING N N 52 CNZ CG4 HG4 SING N N 53 CNZ CB4 HB4 SING N N 54 CNZ CB5 HB5 SING N N 55 CNZ CG5 HG5 SING N N 56 CNZ CE5 HE5 SING N N 57 CNZ CZ5 HZ5 SING N N 58 CNZ N3 H3 SING N N 59 CNZ CA3 HA31 SING N N 60 CNZ CA3 HA32 SING N N 61 CNZ C13 H132 SING N N 62 CNZ C13 H131 SING N N 63 CNZ O32 H5 SING N N 64 # 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 CNZ InChI InChI 1.03 "InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t18-,19-/m0/s1" CNZ InChIKey InChI 1.03 JIZFTRGOFNRYSA-OALUTQOASA-O CNZ SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O" CNZ SMILES CACTVS 3.385 "[NH3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O" CNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]" CNZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]" # 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 CNZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNZ "Create component" 2017-12-01 EBI CNZ "Other modification" 2017-12-05 EBI CNZ "Initial release" 2018-06-06 RCSB #