data_GGC # _chem_comp.id GGC _chem_comp.name "1-MENAPHTHYL GLUTATHIONE CONJUGATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 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 2001-03-28 _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 447.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GGC _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 3LJR _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 GGC CB1 CB1 C 0 1 N N N 15.017 70.158 1.775 2.509 0.372 3.526 CB1 GGC 1 GGC CG1 CG1 C 0 1 N N N 14.533 70.257 0.329 1.516 -0.441 2.694 CG1 GGC 2 GGC CD1 CD1 C 0 1 N N N 13.503 69.199 -0.012 0.553 0.492 2.008 CD1 GGC 3 GGC OE1 OE1 O 0 1 N N N 13.025 68.474 0.856 0.651 1.690 2.168 OE1 GGC 4 GGC C1 C1 C 0 1 N N N 15.051 72.664 1.758 4.466 0.226 5.043 C1 GGC 5 GGC O11 O11 O 0 1 N N N 15.325 72.947 0.581 4.215 0.490 6.195 O11 GGC 6 GGC O12 O12 O 0 1 N N N 14.293 73.338 2.485 5.615 0.647 4.493 O12 GGC 7 GGC N1 N1 N 0 1 N N N 15.501 71.470 3.811 2.744 -1.486 5.103 N1 GGC 8 GGC CA1 CA1 C 0 1 N N S 15.685 71.420 2.343 3.488 -0.575 4.223 CA1 GGC 9 GGC N2 N2 N 0 1 N N N 13.147 69.135 -1.293 -0.417 -0.004 1.215 N2 GGC 10 GGC CA2 CA2 C 0 1 N N R 12.206 68.149 -1.806 -1.354 0.902 0.548 CA2 GGC 11 GGC CB2 CB2 C 0 1 N N N 11.258 68.804 -2.831 -1.814 0.280 -0.771 CB2 GGC 12 GGC SG2 SG2 S 0 1 N N N 9.924 69.916 -2.243 -0.377 0.000 -1.842 SG2 GGC 13 GGC C2 C2 C 0 1 N N N 13.024 67.042 -2.505 -2.548 1.135 1.437 C2 GGC 14 GGC O2 O2 O 0 1 N N N 14.133 67.265 -2.979 -3.147 2.188 1.384 O2 GGC 15 GGC "C1'" "C1'" C 0 1 Y N N 8.038 65.351 -6.237 1.489 0.548 -7.261 "C1'" GGC 16 GGC "C2'" "C2'" C 0 1 Y N N 8.824 64.400 -5.530 0.888 1.769 -7.243 "C2'" GGC 17 GGC "C3'" "C3'" C 0 1 Y N N 9.369 64.709 -4.252 -0.065 2.086 -6.278 "C3'" GGC 18 GGC "C4'" "C4'" C 0 1 Y N N 9.138 65.980 -3.652 -0.423 1.184 -5.324 "C4'" GGC 19 GGC C4A C4A C 0 1 Y N N 8.352 66.982 -4.325 0.170 -0.089 -5.313 C4A GGC 20 GGC C8A C8A C 0 1 Y N N 7.785 66.635 -5.673 1.144 -0.409 -6.292 C8A GGC 21 GGC "C8'" "C8'" C 0 1 Y N N 6.994 67.583 -6.370 1.743 -1.680 -6.278 "C8'" GGC 22 GGC "C7'" "C7'" C 0 1 Y N N 6.742 68.850 -5.792 1.385 -2.583 -5.324 "C7'" GGC 23 GGC "C6'" "C6'" C 0 1 Y N N 7.271 69.202 -4.514 0.431 -2.266 -4.359 "C6'" GGC 24 GGC "C5'" "C5'" C 0 1 Y N N 8.069 68.291 -3.768 -0.169 -1.045 -4.341 "C5'" GGC 25 GGC C10 C10 C 0 1 N N N 8.524 68.772 -2.371 -1.198 -0.722 -3.289 C10 GGC 26 GGC N3 N3 N 0 1 N N N 12.472 65.843 -2.565 -2.949 0.173 2.292 N3 GGC 27 GGC CA3 CA3 C 0 1 N N N 13.182 64.755 -3.215 -4.110 0.399 3.156 CA3 GGC 28 GGC C3 C3 C 0 1 N N N 13.699 63.718 -2.230 -4.347 -0.820 4.009 C3 GGC 29 GGC O31 O31 O 0 1 N N N 14.115 62.620 -2.682 -3.620 -1.780 3.905 O31 GGC 30 GGC O32 O32 O 0 1 N N N 13.684 64.007 -1.004 -5.364 -0.840 4.884 O32 GGC 31 GGC HB11 1HB1 H 0 0 N N N 15.791 69.376 1.783 1.968 0.950 4.275 HB11 GGC 32 GGC HB12 2HB1 H 0 0 N N N 14.140 69.939 2.402 3.061 1.049 2.874 HB12 GGC 33 GGC HG11 1HG1 H 0 0 N N N 15.402 70.103 -0.327 2.058 -1.019 1.946 HG11 GGC 34 GGC HG12 2HG1 H 0 0 N N N 14.077 71.247 0.181 0.964 -1.117 3.347 HG12 GGC 35 GGC HO2 HO2 H 0 1 N N N 13.969 74.086 1.998 6.243 1.162 5.019 HO2 GGC 36 GGC HN11 1HN1 H 0 0 N N N 14.995 72.297 4.055 2.261 -0.910 5.776 HN11 GGC 37 GGC HN12 2HN1 H 0 0 N N N 16.395 71.481 4.259 2.035 -1.924 4.533 HN12 GGC 38 GGC HA1 HA1 H 0 1 N N N 16.754 71.383 2.085 4.029 -1.153 3.475 HA1 GGC 39 GGC HN2 HN2 H 0 1 N N N 13.544 69.794 -1.932 -0.495 -0.962 1.087 HN2 GGC 40 GGC HA2 HA2 H 0 1 N N N 11.603 67.736 -0.984 -0.859 1.853 0.348 HA2 GGC 41 GGC HB21 1HB2 H 0 0 N N N 10.719 67.954 -3.274 -2.309 -0.670 -0.571 HB21 GGC 42 GGC HB22 2HB2 H 0 0 N N N 11.893 69.409 -3.495 -2.511 0.955 -1.267 HB22 GGC 43 GGC "H1'" "H1'" H 0 1 N N N 7.631 65.099 -7.205 2.227 0.317 -8.015 "H1'" GGC 44 GGC "H2'" "H2'" H 0 1 N N N 9.010 63.431 -5.968 1.154 2.504 -7.989 "H2'" GGC 45 GGC "H3'" "H3'" H 0 1 N N N 9.964 63.972 -3.732 -0.526 3.063 -6.286 "H3'" GGC 46 GGC "H4'" "H4'" H 0 1 N N N 9.557 66.195 -2.680 -1.163 1.444 -4.582 "H4'" GGC 47 GGC "H8'" "H8'" H 0 1 N N N 6.585 67.339 -7.339 2.484 -1.939 -7.019 "H8'" GGC 48 GGC "H7'" "H7'" H 0 1 N N N 6.137 69.565 -6.329 1.847 -3.559 -5.315 "H7'" GGC 49 GGC "H6'" "H6'" H 0 1 N N N 7.061 70.179 -4.105 0.165 -3.000 -3.613 "H6'" GGC 50 GGC H101 1H10 H 0 0 N N N 7.668 69.353 -1.996 -1.716 -1.634 -2.995 H101 GGC 51 GGC H102 2H10 H 0 0 N N N 8.809 67.870 -1.810 -1.918 -0.009 -3.691 H102 GGC 52 GGC HN3 HN3 H 0 1 N N N 11.569 65.685 -2.165 -2.469 -0.668 2.334 HN3 GGC 53 GGC HA31 1HA3 H 0 0 N N N 14.052 65.186 -3.732 -3.923 1.260 3.798 HA31 GGC 54 GGC HA32 2HA3 H 0 0 N N N 12.492 64.258 -3.912 -4.990 0.589 2.541 HA32 GGC 55 GGC H32 H32 H 0 1 N N N 14.029 63.278 -0.502 -5.516 -1.623 5.431 H32 GGC 56 # 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 GGC CB1 CG1 SING N N 1 GGC CB1 CA1 SING N N 2 GGC CB1 HB11 SING N N 3 GGC CB1 HB12 SING N N 4 GGC CG1 CD1 SING N N 5 GGC CG1 HG11 SING N N 6 GGC CG1 HG12 SING N N 7 GGC CD1 OE1 DOUB N N 8 GGC CD1 N2 SING N N 9 GGC C1 O11 DOUB N N 10 GGC C1 O12 SING N N 11 GGC C1 CA1 SING N N 12 GGC O12 HO2 SING N N 13 GGC N1 CA1 SING N N 14 GGC N1 HN11 SING N N 15 GGC N1 HN12 SING N N 16 GGC CA1 HA1 SING N N 17 GGC N2 CA2 SING N N 18 GGC N2 HN2 SING N N 19 GGC CA2 CB2 SING N N 20 GGC CA2 C2 SING N N 21 GGC CA2 HA2 SING N N 22 GGC CB2 SG2 SING N N 23 GGC CB2 HB21 SING N N 24 GGC CB2 HB22 SING N N 25 GGC SG2 C10 SING N N 26 GGC C2 O2 DOUB N N 27 GGC C2 N3 SING N N 28 GGC "C1'" "C2'" DOUB Y N 29 GGC "C1'" C8A SING Y N 30 GGC "C1'" "H1'" SING N N 31 GGC "C2'" "C3'" SING Y N 32 GGC "C2'" "H2'" SING N N 33 GGC "C3'" "C4'" DOUB Y N 34 GGC "C3'" "H3'" SING N N 35 GGC "C4'" C4A SING Y N 36 GGC "C4'" "H4'" SING N N 37 GGC C4A C8A DOUB Y N 38 GGC C4A "C5'" SING Y N 39 GGC C8A "C8'" SING Y N 40 GGC "C8'" "C7'" DOUB Y N 41 GGC "C8'" "H8'" SING N N 42 GGC "C7'" "C6'" SING Y N 43 GGC "C7'" "H7'" SING N N 44 GGC "C6'" "C5'" DOUB Y N 45 GGC "C6'" "H6'" SING N N 46 GGC "C5'" C10 SING N N 47 GGC C10 H101 SING N N 48 GGC C10 H102 SING N N 49 GGC N3 CA3 SING N N 50 GGC N3 HN3 SING N N 51 GGC CA3 C3 SING N N 52 GGC CA3 HA31 SING N N 53 GGC CA3 HA32 SING N N 54 GGC C3 O31 DOUB N N 55 GGC C3 O32 SING N N 56 GGC O32 H32 SING N N 57 # 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 GGC SMILES ACDLabs 10.04 "O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc2cccc1ccccc12" GGC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O" GGC SMILES CACTVS 3.341 "N[CH](CCC(=O)N[CH](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O" GGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" GGC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N" GGC InChI InChI 1.03 "InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1" GGC InChIKey InChI 1.03 IHZCIRSQSFPOLH-IRXDYDNUSA-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 GGC "SYSTEMATIC NAME" ACDLabs 10.04 "L-gamma-glutamyl-S-(naphthalen-1-ylmethyl)-L-cysteinylglycine" GGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(naphthalen-1-ylmethylsulfanyl)-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 GGC "Create component" 2001-03-28 RCSB GGC "Modify descriptor" 2011-06-04 RCSB #