13QH1_NX6_A_999 2 RCSB PDB12061710253D 3Coordinates from PDB:3QH1:A:999 Model:1 without hydrogens 4 19 19 0 0 0 0 999 V2000 5 -10.8120 -38.5290 -6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -11.3650 -40.1740 -4.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 7 -9.9960 -38.1670 -6.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 8 -10.5580 -40.3420 -3.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -9.3430 -40.4260 -3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 10 -10.6310 -40.1150 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -11.3150 -40.4050 -2.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 12 -9.9790 -38.7370 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -8.9620 -38.4950 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -8.3120 -37.2600 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -8.7470 -36.2620 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -9.7920 -36.4960 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -10.4120 -37.7350 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -10.8810 -39.9860 -5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -11.8260 -40.6590 -6.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -11.5730 -42.1700 -6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -10.3840 -42.6750 -6.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 22 -12.6590 -42.8280 -6.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 23 -11.5510 -37.6890 -5.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 24 3 1 2 0 0 0 0 25 1 14 1 0 0 0 0 26 1 19 1 0 0 0 0 27 14 2 1 0 0 0 0 28 2 4 1 0 0 0 0 29 5 4 2 0 0 0 0 30 4 7 1 0 0 0 0 31 7 6 1 0 0 0 0 32 6 8 1 0 0 0 0 33 13 8 2 0 0 0 0 34 8 9 1 0 0 0 0 35 9 10 2 0 0 0 0 36 11 10 1 0 0 0 0 37 12 11 2 0 0 0 0 38 13 12 1 0 0 0 0 39 15 14 1 0 0 0 0 40 16 15 1 0 0 0 0 41 18 16 2 0 0 0 0 42 16 17 1 0 0 0 0 43A 1 44C 45A 2 46N 47A 3 48O 49A 4 50C1 51A 5 52O1 53A 6 54C2 55A 7 56O2 57A 8 58C3 59A 9 60C4 61A 10 62C5 63A 11 64C6 65A 12 66C7 67A 13 68C8 69A 14 70CA 71A 15 72CB 73A 16 74CG 75A 17 76OD1 77A 18 78OD2 79A 19 80OXT 81M END 82> <InstanceId> 833QH1_NX6_A_999 84 85> <ChemCompId> 86NX6 87 88> <PdbId> 893QH1 90 91> <ChainId> 92A 93 94> <ResidueNumber> 95999 96 97> <InsertionCode> 98 99 100> <Model> 1011 102 103> <AltIds> 104 105 106> <MissingHeavyAtoms> 1070 108 109> <ObservedFormula> 110C12 N O6 111 112> <Name> 113N-[(benzyloxy)carbonyl]-L-aspartic acid 114 115> <SystematicName> 116(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid 117 118> <Synonyms> 119 120 121> <Type> 122NON-POLYMER 123 124> <Formula> 125C12 H13 N O6 126 127> <MolecularWeight> 128267.235 129 130> <ModifiedDate> 1312014-09-02 132 133> <Parent> 134 135 136> <OneLetterCode> 137 138 139> <SubcomponentList> 140 141 142> <AmbiguousFlag> 143N 144 145> <InChI> 146InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 147 148> <InChIKey> 149XYXYXSKSTZAEJW-VIFPVBQESA-N 150 151> <SMILES> 152c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O 153 154$$$$ 155