13KFJ_YEN_A_1 2 RCSB PDB12061709253D 3Coordinates from PDB:3KFJ:A:1 Model:1 without hydrogens 4 38 38 0 0 0 0 999 V2000 5 8.3790 -11.0000 2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 6 8.9550 -11.2940 3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 7 10.2710 -10.9360 4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 8 11.0150 -10.2880 3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10.4390 -9.9900 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 10 9.1180 -10.3380 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 11 10.7490 -11.1920 5.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 12 12.2560 -10.7040 5.6270 P 0 0 0 0 0 0 0 0 0 0 0 0 13 12.3490 -9.1370 5.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 14 12.4060 -10.7900 7.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 15 13.2890 -11.5130 4.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 16 8.4240 -9.9030 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 17 8.1320 -8.4020 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 18 7.2970 -7.9580 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 19 6.1160 -8.2830 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 20 7.3650 -8.0810 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 21 7.7030 -6.6700 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 22 6.7060 -5.7900 2.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 23 6.9990 -4.4340 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 24 8.8350 -6.4030 2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 25 7.9410 -7.2070 -1.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 26 7.2910 -6.6670 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 27 6.7350 -7.7770 -3.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 28 5.7480 -7.5750 -4.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 29 8.2920 -5.8260 -3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 30 8.8490 -4.6650 -2.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31 7.7660 -3.6410 -2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32 6.9650 -3.3270 -3.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 33 7.7710 -3.1860 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 34 7.3850 -8.9380 -3.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 35 6.9420 -10.0710 -4.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 36 6.2220 -11.1090 -3.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 37 6.1670 -12.2890 -4.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 38 8.1400 -10.7100 -5.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 39 9.1660 -11.2480 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 40 9.2470 -10.7850 -3.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 41 9.9350 -12.2320 -4.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 42 5.6690 -10.6320 -2.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 43 1 2 1 0 0 0 0 44 1 6 2 0 0 0 0 45 2 3 2 0 0 0 0 46 3 4 1 0 0 0 0 47 3 7 1 0 0 0 0 48 4 5 2 0 0 0 0 49 5 6 1 0 0 0 0 50 6 12 1 0 0 0 0 51 7 8 1 0 0 0 0 52 8 9 1 0 0 0 0 53 8 10 2 0 0 0 0 54 8 11 1 0 0 0 0 55 12 13 1 0 0 0 0 56 13 14 1 0 0 0 0 57 13 16 1 0 0 0 0 58 14 15 2 0 0 0 0 59 14 21 1 0 0 0 0 60 16 17 1 0 0 0 0 61 17 18 1 0 0 0 0 62 17 20 2 0 0 0 0 63 18 19 1 0 0 0 0 64 21 22 1 0 0 0 0 65 22 23 1 0 0 0 0 66 22 25 1 0 0 0 0 67 23 24 2 0 0 0 0 68 23 30 1 0 0 0 0 69 25 26 1 0 0 0 0 70 26 27 1 0 0 0 0 71 27 28 2 0 0 0 0 72 27 29 1 0 0 0 0 73 30 31 1 0 0 0 0 74 31 32 1 0 0 0 0 75 31 34 1 0 0 0 0 76 32 33 2 0 0 0 0 77 32 38 1 0 0 0 0 78 34 35 1 0 0 0 0 79 35 36 2 0 0 0 0 80 35 37 1 0 0 0 0 81A 1 82C1 83A 2 84C2 85A 3 86C3 87A 4 88C4 89A 5 90C5 91A 6 92C6 93A 7 94O1 95A 8 96P1 97A 9 98O2 99A 10 100O3 101A 11 102O4 103A 12 104C7 105A 13 106C8 107A 14 108C9 109A 15 110O5 111A 16 112C10 113A 17 114C11 115A 18 116N1 117A 19 118C12 119A 20 120O7 121A 21 122N2 123A 22 124C13 125A 23 126C14 127A 24 128O8 129A 25 130C15 131A 26 132C16 133A 27 134C17 135A 28 136O9 137A 29 138O10 139A 30 140N3 141A 31 142C18 143A 32 144C19 145A 33 146O12 147A 34 148C20 149A 35 150C21 151A 36 152O13 153A 37 154N4 155A 38 156N5 157M END 158> <InstanceId> 1593KFJ_YEN_A_1 160 161> <ChemCompId> 162YEN 163 164> <PdbId> 1653KFJ 166 167> <ChainId> 168A 169 170> <ResidueNumber> 1711 172 173> <InsertionCode> 174 175 176> <Model> 1771 178 179> <AltIds> 180 181 182> <MissingHeavyAtoms> 1830 184 185> <ObservedFormula> 186C21 N5 O11 P 187 188> <Name> 189N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide 190 191> <SystematicName> 192(4S)-5-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-4-[[(2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoyl]amino]-5-oxo-pentanoic acid 193 194> <Synonyms> 195 196 197> <Type> 198peptide-like 199 200> <Formula> 201C21 H30 N5 O11 P 202 203> <MolecularWeight> 204559.464 205 206> <ModifiedDate> 2072011-06-04 208 209> <Parent> 210 211 212> <OneLetterCode> 213 214 215> <SubcomponentList> 216FY0 GLU ASN NH2 217 218> <AmbiguousFlag> 219N 220 221> <InChI> 222InChI=1S/C21H30N5O11P/c1-24-17(28)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)25-14(6-7-18(29)30)21(33)26-15(19(23)31)10-16(22)27/h2-5,12,14-15H,6-10H2,1H3,(H2,22,27)(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,29,30)(H2,34,35,36)/t12-,14-,15-/m0/s1 223 224> <InChIKey> 225NPYWTYXAKSZNLF-QEJZJMRPSA-N 226 227> <SMILES> 228CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N 229 230$$$$ 231