11C72_EPY_A_220 2 RCSB PDB12061702093D 3Coordinates from PDB:1C72:A:220 Model:1 without hydrogens 4 34 34 0 0 0 0 999 V2000 5 56.2210 36.1040 71.6200 S 0 0 0 0 0 0 0 0 0 0 0 0 6 55.7020 34.0780 73.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 7 54.5850 33.7410 74.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 8 54.3570 32.4510 74.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 9 55.9340 35.5640 72.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 10 55.3480 31.4660 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 11 54.7260 30.2570 75.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 12 53.5020 30.1250 75.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 13 53.8250 34.5750 74.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 14 55.4270 29.3320 75.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 15 54.5320 32.6690 65.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 16 54.3810 32.3480 66.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 17 53.3520 32.5520 67.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 18 55.5900 31.6520 67.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 19 56.7080 31.4020 66.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 20 56.2120 32.4970 68.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 21 55.2590 32.8380 69.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 22 55.9940 33.4540 70.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 23 57.1420 33.7970 70.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 24 55.1820 33.5280 71.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 25 57.5490 36.6410 72.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 26 57.5530 37.4720 73.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 27 58.6720 38.1530 73.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 28 58.4860 37.2600 71.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 29 59.7970 37.8610 71.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 30 59.6940 38.6240 70.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31 59.6060 40.0340 70.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32 59.4910 40.8620 69.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 33 59.4720 40.2720 67.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 34 59.5660 38.8740 67.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 35 59.6810 38.0560 68.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 36 59.4080 41.0140 66.8180 N 0 3 0 0 0 0 0 0 0 0 0 0 37 59.1680 40.6190 65.6800 O 0 5 0 0 0 0 0 0 0 0 0 0 38 59.5540 42.1970 66.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 39 1 5 1 0 0 0 0 40 1 21 1 0 0 0 0 41 2 3 1 0 0 0 0 42 2 5 1 0 0 0 0 43 2 20 1 0 0 0 0 44 3 4 1 0 0 0 0 45 3 9 2 0 0 0 0 46 4 6 1 0 0 0 0 47 6 7 1 0 0 0 0 48 7 8 1 0 0 0 0 49 7 10 2 0 0 0 0 50 11 12 1 0 0 0 0 51 12 13 2 0 0 0 0 52 12 14 1 0 0 0 0 53 14 15 1 0 0 0 0 54 14 16 1 0 0 0 0 55 16 17 1 0 0 0 0 56 17 18 1 0 0 0 0 57 18 19 2 0 0 0 0 58 18 20 1 0 0 0 0 59 21 22 1 0 0 0 0 60 21 24 1 0 0 0 0 61 22 23 1 0 0 0 0 62 24 25 1 0 0 0 0 63 25 26 1 0 0 0 0 64 26 27 2 0 0 0 0 65 26 31 1 0 0 0 0 66 27 28 1 0 0 0 0 67 28 29 2 0 0 0 0 68 29 30 1 0 0 0 0 69 29 32 1 0 0 0 0 70 30 31 2 0 0 0 0 71 32 33 1 0 0 0 0 72 32 34 2 0 0 0 0 73M CHG 2 32 1 33 -1 74A 1 75S 76A 2 77C2A 78A 3 79C3A 80A 4 81N4A 82A 5 83C1A 84A 6 85C5A 86A 7 87C6A 88A 8 89O6A 90A 9 91O3A 92A 10 93O7A 94A 11 95O6B 96A 12 97C6B 98A 13 99O7B 100A 14 101C5B 102A 15 103N5B 104A 16 105C4B 106A 17 107C3B 108A 18 109C2B 110A 19 111O2B 112A 20 113N1B 114A 21 115C1C 116A 22 117C3C 118A 23 119O2C 120A 24 121C2C 122A 25 123O3C 124A 26 125C4C 126A 27 127C9C 128A 28 129C8C 130A 29 131C7C 132A 30 133C6C 134A 31 135C5C 136A 32 137N8C 138A 33 139O8C 140A 34 141O9C 142M END 143> <InstanceId> 1441C72_EPY_A_220 145 146> <ChemCompId> 147EPY 148 149> <PdbId> 1501C72 151 152> <ChainId> 153A 154 155> <ResidueNumber> 156220 157 158> <InsertionCode> 159 160 161> <Model> 1621 163 164> <AltIds> 165 166 167> <MissingHeavyAtoms> 1680 169 170> <ObservedFormula> 171C19 N4 O10 S 172 173> <Name> 1741-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE 175 176> <SystematicName> 177(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid 178 179> <Synonyms> 180 181 182> <Type> 183NON-POLYMER 184 185> <Formula> 186C19 H26 N4 O10 S 187 188> <MolecularWeight> 189502.496 190 191> <ModifiedDate> 1922011-06-04 193 194> <Parent> 195 196 197> <OneLetterCode> 198 199 200> <SubcomponentList> 201 202 203> <AmbiguousFlag> 204N 205 206> <InChI> 207InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1 208 209> <InChIKey> 210YWXHXYSGHBAIBL-KKUMJFAQSA-N 211 212> <SMILES> 213c1cc(ccc1[N+](=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N 214 215$$$$ 216