11GLQ_GTB_A_210 2 RCSB PDB12061702373D 3Coordinates from PDB:1GLQ:A:210 Model:1 without hydrogens 4 30 30 0 0 0 0 999 V2000 5 60.2710 10.3730 10.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 6 59.8890 9.0110 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 7 59.9170 8.6840 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 8 60.1810 7.5330 8.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 9 59.7360 9.5830 7.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 10 58.5070 8.9020 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 11 58.1350 7.4420 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 12 56.8070 7.1960 11.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 13 56.0640 8.1030 11.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 14 56.6660 5.9050 11.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 15 55.4590 5.3220 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 16 55.8100 4.3740 13.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 17 56.7760 3.6310 13.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 18 54.7080 4.5330 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 19 54.0370 5.5530 9.8410 S 0 0 0 0 0 0 0 0 0 0 0 0 20 55.0640 4.3310 14.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 21 55.3080 3.2900 15.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 22 55.7300 3.8870 16.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 23 55.7500 3.1400 17.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 24 56.0040 5.1010 16.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 25 52.4410 5.9310 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26 51.6320 4.6700 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 27 51.2900 4.3320 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 28 50.5790 3.1690 12.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29 50.2170 2.3270 11.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30 49.5080 1.0300 11.6930 N 0 3 0 0 0 0 0 0 0 0 0 0 31 49.3110 0.6860 12.8350 O 0 5 0 0 0 0 0 0 0 0 0 0 32 49.2210 0.2700 10.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 33 50.5360 2.6870 10.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 34 51.2520 3.8440 9.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 35 1 2 1 0 0 0 0 36 2 3 1 0 0 0 0 37 2 6 1 0 0 0 0 38 3 4 2 0 0 0 0 39 3 5 1 0 0 0 0 40 6 7 1 0 0 0 0 41 7 8 1 0 0 0 0 42 8 9 2 0 0 0 0 43 8 10 1 0 0 0 0 44 10 11 1 0 0 0 0 45 11 12 1 0 0 0 0 46 11 14 1 0 0 0 0 47 12 13 2 0 0 0 0 48 12 16 1 0 0 0 0 49 14 15 1 0 0 0 0 50 15 21 1 0 0 0 0 51 16 17 1 0 0 0 0 52 17 18 1 0 0 0 0 53 18 19 2 0 0 0 0 54 18 20 1 0 0 0 0 55 21 22 1 0 0 0 0 56 22 23 2 0 0 0 0 57 22 30 1 0 0 0 0 58 23 24 1 0 0 0 0 59 24 25 2 0 0 0 0 60 25 26 1 0 0 0 0 61 25 29 1 0 0 0 0 62 26 27 1 0 0 0 0 63 26 28 2 0 0 0 0 64 29 30 2 0 0 0 0 65M CHG 2 26 1 27 -1 66A 1 67N1 68A 2 69CA1 70A 3 71C1 72A 4 73O11 74A 5 75O12 76A 6 77CB1 78A 7 79CG1 80A 8 81CD1 82A 9 83OE1 84A 10 85N2 86A 11 87CA2 88A 12 89C2 90A 13 91O2 92A 14 93CB2 94A 15 95SG2 96A 16 97N3 98A 17 99CA3 100A 18 101C3 102A 19 103O31 104A 20 105O32 106A 21 107C' 108A 22 109C1' 110A 23 111C2' 112A 24 113C3' 114A 25 115C4' 116A 26 117N41 118A 27 119O41 120A 28 121O42 122A 29 123C5' 124A 30 125C6' 126M END 127> <InstanceId> 1281GLQ_GTB_A_210 129 130> <ChemCompId> 131GTB 132 133> <PdbId> 1341GLQ 135 136> <ChainId> 137A 138 139> <ResidueNumber> 140210 141 142> <InsertionCode> 143 144 145> <Model> 1461 147 148> <AltIds> 149 150 151> <MissingHeavyAtoms> 1520 153 154> <ObservedFormula> 155C17 N4 O8 S 156 157> <Name> 158S-(P-NITROBENZYL)GLUTATHIONE 159 160> <SystematicName> 161(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid 162 163> <Synonyms> 164 165 166> <Type> 167NON-POLYMER 168 169> <Formula> 170C17 H22 N4 O8 S 171 172> <MolecularWeight> 173442.444 174 175> <ModifiedDate> 1762011-06-04 177 178> <Parent> 179 180 181> <OneLetterCode> 182 183 184> <SubcomponentList> 185 186 187> <AmbiguousFlag> 188N 189 190> <InChI> 191InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1 192 193> <InChIKey> 194OAWORKDPTSAMBZ-STQMWFEESA-N 195 196> <SMILES> 197c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] 198 199$$$$ 200