15OTA_AQQ_A_301 2 RCSB PDB12191704023D 3Coordinates from PDB:5OTA:A:301 Model:1 without hydrogens 4 14 13 0 0 0 0 999 V2000 5 5.8840 19.2790 -12.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5.7380 20.4790 -11.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 7 4.3180 21.0350 -11.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3.7970 21.7700 -12.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 9 3.3440 19.9980 -11.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 10 3.6080 19.2440 -10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 11 2.4760 18.2210 -9.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 12 2.5900 17.2110 -9.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 13 1.3780 18.4020 -10.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 14 3.6190 20.2040 -8.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 15 4.2380 19.7250 -7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 16 4.0350 20.8160 -6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 17 4.3150 20.3510 -5.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 18 6.7650 21.2220 -11.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 19 4 3 1 0 0 0 0 20 1 2 2 0 0 0 0 21 2 14 1 0 0 0 0 22 2 3 1 0 0 0 0 23 3 5 1 0 0 0 0 24 5 6 1 0 0 0 0 25 9 7 2 0 0 0 0 26 6 7 1 0 0 0 0 27 6 10 1 0 0 0 0 28 7 8 1 0 0 0 0 29 10 11 1 0 0 0 0 30 11 12 1 0 0 0 0 31 12 13 1 0 0 0 0 32A 1 33O 34A 2 35C 36A 3 37CA 38A 4 39CB 40A 5 41N 42A 6 43CAN 44A 7 45CAL 46A 8 47OAF 48A 9 49OAD 50A 10 51CAI 52A 11 53CAH 54A 12 55CAG 56A 13 57NAB 58A 14 59OXT 60M END 61> <InstanceId> 625OTA_AQQ_A_301 63 64> <ChemCompId> 65AQQ 66 67> <PdbId> 685OTA 69 70> <ChainId> 71A 72 73> <ResidueNumber> 74301 75 76> <InsertionCode> 77 78 79> <Model> 801 81 82> <AltIds> 83 84 85> <MissingHeavyAtoms> 860 87 88> <ObservedFormula> 89C8 N2 O4 90 91> <Name> 92(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid 93 94> <SystematicName> 95(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid 96 97> <Synonyms> 98 99 100> <Type> 101NON-POLYMER 102 103> <Formula> 104C8 H16 N2 O4 105 106> <MolecularWeight> 107204.224 108 109> <ModifiedDate> 1102017-12-15 111 112> <Parent> 113 114 115> <OneLetterCode> 116 117 118> <SubcomponentList> 119 120 121> <AmbiguousFlag> 122N 123 124> <InChI> 125InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1 126 127> <InChIKey> 128ZQKXJZFWRBQTIO-RITPCOANSA-N 129 130> <SMILES> 131C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O 132 133$$$$ 134