data_0HH # _chem_comp.id 0HH _chem_comp.name L-gamma-glutamyl-S-nonyl-L-cysteinylglycine _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H35 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-04 _chem_comp.pdbx_modified_date 2011-07-13 _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 433.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HH _chem_comp.pdbx_model_coordinates_details "not provided" _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 12GS _chem_comp.pdbx_subcomponent_list "GGL GT9 GLY" _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 0HH N N1 N 0 1 N N N 14.530 10.807 23.493 -5.511 3.765 1.779 N GGL 1 0HH CA C1 C 0 1 N N S 14.514 9.828 24.600 -4.940 4.036 0.452 CA GGL 2 0HH C C2 C 0 1 N N N 15.709 8.889 24.504 -5.971 4.720 -0.408 C GGL 3 0HH O O1 O 0 1 N N N 16.154 8.411 25.570 -7.143 4.642 -0.124 O GGL 4 0HH CB C3 C 0 1 N N N 13.219 9.027 24.562 -4.524 2.717 -0.202 CB GGL 5 0HH CG C4 C 0 1 N N N 12.925 8.246 25.842 -3.390 2.082 0.605 CG GGL 6 0HH CD C5 C 0 1 N N N 11.456 7.932 25.984 -2.980 0.783 -0.040 CD GGL 7 0HH OE1 O2 O 0 1 N N N 10.697 8.025 25.017 -3.540 0.402 -1.046 OE1 GGL 8 0HH OXT O4 O 0 1 N Y N 16.187 8.648 23.367 -5.588 5.416 -1.489 OXT GGL 9 0HH N1 N2 N 0 1 N N N 11.042 7.544 27.182 -1.991 0.045 0.502 N GT9 10 0HH CA1 C6 C 0 1 N N R 9.639 7.242 27.423 -1.592 -1.218 -0.125 CA GT9 11 0HH CB1 C7 C 0 1 N N N 9.340 5.761 27.123 -0.142 -1.536 0.245 CB GT9 12 0HH SG S1 S 0 1 N N N 10.293 4.605 28.096 0.938 -0.202 -0.342 SG GT9 13 0HH C1 C8 C 0 1 N N N 9.264 7.597 28.862 -2.490 -2.326 0.363 C GT9 14 0HH O1 O5 O 0 1 N N N 10.127 7.850 29.701 -3.375 -2.084 1.156 O GT9 15 0HH C11 C9 C 0 1 N N N 9.911 3.030 27.289 2.586 -0.751 0.182 C1 GT9 16 0HH C2 C10 C 0 1 N N N 8.480 2.541 27.447 3.628 0.283 -0.246 C2 GT9 17 0HH C3 C11 C 0 1 N N N 8.168 2.086 28.867 5.018 -0.180 0.196 C3 GT9 18 0HH C4 C12 C 0 1 N N N 6.735 1.548 28.964 6.061 0.855 -0.232 C4 GT9 19 0HH C5 C13 C 0 1 N N N 6.162 1.626 30.384 7.450 0.392 0.210 C5 GT9 20 0HH C6 C14 C 0 1 N N N 6.922 0.739 31.383 8.493 1.427 -0.218 C6 GT9 21 0HH C7 C15 C 0 1 N N N 6.988 -0.727 30.952 9.882 0.964 0.224 C7 GT9 22 0HH C8 C16 C 0 1 N N N 6.256 -1.644 31.927 10.925 1.998 -0.204 C8 GT9 23 0HH C9 C17 C 0 1 N N N 6.396 -3.105 31.526 12.314 1.535 0.238 C9 GT9 24 0HH N2 N3 N 0 1 N N N 7.968 7.620 29.138 -2.309 -3.585 -0.082 N GLY 25 0HH CA2 C18 C 0 1 N N N 7.502 7.967 30.465 -3.181 -4.662 0.392 CA GLY 26 0HH CC C19 C 0 1 N N N 6.888 9.353 30.441 -2.772 -5.961 -0.253 C GLY 27 0HH O2 O7 O 0 1 N N N 6.128 9.673 31.373 -1.846 -5.985 -1.029 O GLY 28 0HH OXT1 O8 O 0 0 N Y N 7.161 10.121 29.483 -3.435 -7.092 0.035 OXT GLY 29 0HH H H1 H 0 1 N N N 13.739 11.414 23.573 -5.734 4.625 2.258 H GGL 30 0HH H2 H2 H 0 1 N Y N 15.370 11.347 23.538 -6.321 3.169 1.709 H2 GGL 31 0HH HA H3 H 0 1 N N N 14.576 10.374 25.553 -4.068 4.681 0.556 HA GGL 32 0HH HB2 H4 H 0 1 N N N 12.390 9.732 24.398 -5.377 2.038 -0.226 HB2 GGL 33 0HH HB3 H5 H 0 1 N N N 13.292 8.305 23.735 -4.184 2.908 -1.220 HB3 GGL 34 0HH HG2 H6 H 0 1 N N N 13.486 7.300 25.815 -2.537 2.761 0.628 HG2 GGL 35 0HH HG3 H7 H 0 1 N N N 13.241 8.851 26.704 -3.730 1.892 1.623 HG3 GGL 36 0HH HXT H9 H 0 1 N Y N 16.925 8.056 23.452 -6.285 5.838 -2.010 HXT GGL 37 0HH H1 H10 H 0 1 N N N 11.701 7.458 27.929 -1.542 0.350 1.306 H GT9 38 0HH HA1 H12 H 0 1 N N N 9.025 7.852 26.744 -1.680 -1.130 -1.208 HA GT9 39 0HH HB21 H13 H 0 0 N N N 8.275 5.582 27.334 -0.055 -1.624 1.328 HB2 GT9 40 0HH HB31 H14 H 0 0 N N N 9.569 5.579 26.063 0.154 -2.475 -0.221 HB3 GT9 41 0HH H11 H16 H 0 1 N N N 10.100 3.156 26.213 2.605 -0.859 1.267 H11 GT9 42 0HH H12 H17 H 0 1 N N N 10.571 2.266 27.726 2.814 -1.711 -0.282 H12 GT9 43 0HH H21 H18 H 0 1 N N N 7.800 3.367 27.189 3.609 0.391 -1.330 H21 GT9 44 0HH H22 H19 H 0 1 N N N 8.327 1.689 26.768 3.400 1.243 0.219 H22 GT9 45 0HH H31 H20 H 0 1 N N N 8.871 1.288 29.151 5.037 -0.287 1.281 H31 GT9 46 0HH H32 H21 H 0 1 N N N 8.277 2.941 29.550 5.246 -1.139 -0.268 H32 GT9 47 0HH H41 H22 H 0 1 N N N 6.095 2.147 28.299 6.041 0.963 -1.316 H41 GT9 48 0HH H42 H23 H 0 1 N N N 6.739 0.494 28.650 5.832 1.814 0.233 H42 GT9 49 0HH H51 H24 H 0 1 N N N 6.227 2.669 30.727 7.469 0.284 1.295 H51 GT9 50 0HH H52 H25 H 0 1 N N N 5.114 1.294 30.354 7.678 -0.567 -0.254 H52 GT9 51 0HH H61 H26 H 0 1 N N N 7.950 1.120 31.470 8.474 1.535 -1.302 H61 GT9 52 0HH H62 H27 H 0 1 N N N 6.406 0.791 32.353 8.265 2.386 0.247 H62 GT9 53 0HH H71 H28 H 0 1 N N N 6.520 -0.823 29.961 9.901 0.856 1.309 H71 GT9 54 0HH H72 H29 H 0 1 N N N 8.044 -1.033 30.907 10.110 0.004 -0.240 H72 GT9 55 0HH H81 H30 H 0 1 N N N 6.684 -1.509 32.931 10.906 2.106 -1.288 H81 GT9 56 0HH H82 H31 H 0 1 N N N 5.189 -1.378 31.932 10.697 2.958 0.261 H82 GT9 57 0HH H91 H32 H 0 1 N N N 5.858 -3.737 32.248 12.334 1.427 1.323 H91 GT9 58 0HH H92 H33 H 0 1 N N N 5.971 -3.252 30.522 12.543 0.576 -0.226 H92 GT9 59 0HH H93 H34 H 0 1 N N N 7.460 -3.382 31.518 13.057 2.273 -0.067 H93 GT9 60 0HH H3 H35 H 0 1 N N N 7.305 7.396 28.423 -1.601 -3.778 -0.716 H GLY 61 0HH HA2 H37 H 0 1 N N N 6.746 7.237 30.790 -3.094 -4.750 1.475 HA2 GLY 62 0HH HA3 H38 H 0 1 N N N 8.350 7.954 31.166 -4.214 -4.435 0.128 HA3 GLY 63 0HH HXT1 H39 H 0 0 N Y N 6.704 10.946 29.598 -3.136 -7.900 -0.403 HXT GLY 64 # 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 0HH N CA SING N N 1 0HH N H SING N N 2 0HH N H2 SING N N 3 0HH CA C SING N N 4 0HH CA CB SING N N 5 0HH CA HA SING N N 6 0HH C O DOUB N N 7 0HH C OXT SING N N 8 0HH CB CG SING N N 9 0HH CB HB2 SING N N 10 0HH CB HB3 SING N N 11 0HH CG CD SING N N 12 0HH CG HG2 SING N N 13 0HH CG HG3 SING N N 14 0HH CD OE1 DOUB N N 15 0HH OXT HXT SING N N 16 0HH N1 CA1 SING N N 17 0HH N1 H1 SING N N 18 0HH CA1 CB1 SING N N 19 0HH CA1 C1 SING N N 20 0HH CA1 HA1 SING N N 21 0HH CB1 SG SING N N 22 0HH CB1 HB21 SING N N 23 0HH CB1 HB31 SING N N 24 0HH SG C11 SING N N 25 0HH C1 O1 DOUB N N 26 0HH C11 C2 SING N N 27 0HH C11 H11 SING N N 28 0HH C11 H12 SING N N 29 0HH C2 C3 SING N N 30 0HH C2 H21 SING N N 31 0HH C2 H22 SING N N 32 0HH C3 C4 SING N N 33 0HH C3 H31 SING N N 34 0HH C3 H32 SING N N 35 0HH C4 C5 SING N N 36 0HH C4 H41 SING N N 37 0HH C4 H42 SING N N 38 0HH C5 C6 SING N N 39 0HH C5 H51 SING N N 40 0HH C5 H52 SING N N 41 0HH C6 C7 SING N N 42 0HH C6 H61 SING N N 43 0HH C6 H62 SING N N 44 0HH C7 C8 SING N N 45 0HH C7 H71 SING N N 46 0HH C7 H72 SING N N 47 0HH C8 C9 SING N N 48 0HH C8 H81 SING N N 49 0HH C8 H82 SING N N 50 0HH C9 H91 SING N N 51 0HH C9 H92 SING N N 52 0HH C9 H93 SING N N 53 0HH N2 CA2 SING N N 54 0HH N2 H3 SING N N 55 0HH CA2 CC SING N N 56 0HH CA2 HA2 SING N N 57 0HH CA2 HA3 SING N N 58 0HH CC O2 DOUB N N 59 0HH CC OXT1 SING N N 60 0HH OXT1 HXT1 SING N N 61 0HH CD N1 SING N N 62 0HH C1 N2 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 0HH SMILES ACDLabs 12.01 "O=C(NC(C(=O)NCC(=O)O)CSCCCCCCCCC)CCC(C(=O)O)N" 0HH SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" 0HH SMILES CACTVS 3.370 "CCCCCCCCCSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O" 0HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" 0HH SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N" 0HH InChI InChI 1.03 "InChI=1S/C19H35N3O6S/c1-2-3-4-5-6-7-8-11-29-13-15(18(26)21-12-17(24)25)22-16(23)10-9-14(20)19(27)28/h14-15H,2-13,20H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t14-,15-/m0/s1" 0HH InChIKey InChI 1.03 LUOWFOMONLCPJP-GJZGRUSLSA-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 0HH "SYSTEMATIC NAME" ACDLabs 12.01 L-gamma-glutamyl-S-nonyl-L-cysteinylglycine 0HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-nonylsulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic 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 0HH "Create component" 2009-02-04 RCSB 0HH "Modify subcomponent list" 2011-02-15 RCSB 0HH "Modify descriptor" 2011-06-04 RCSB #