11YAE_DOQ_A_1103 2 RCSB PDB12061704443D 3Coordinates from PDB:1YAE:A:1103 Model:1 without hydrogens 4 22 22 0 0 0 0 999 V2000 5 -17.2290 4.1490 12.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -17.3410 3.0910 12.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -17.3950 3.1270 14.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 8 -17.4340 1.7300 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -18.8220 1.1070 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -16.4210 0.7460 12.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -15.1570 0.5920 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -14.3120 -0.3410 12.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -13.0170 -0.5970 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -12.1760 -1.6470 13.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -12.4480 0.1760 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -10.9320 0.1320 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -10.5190 0.1280 9.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 18 -11.7370 0.1820 8.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -12.1140 1.6390 8.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -11.2630 2.5370 8.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 21 -13.2780 1.9090 8.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 22 -12.8060 -0.4450 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -12.6970 -1.9860 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -13.5340 -2.6860 8.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -14.4450 -2.1080 8.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 26 -13.3010 -3.8710 8.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 27 1 2 2 0 0 0 0 28 2 3 1 0 0 0 0 29 2 4 1 0 0 0 0 30 4 5 1 0 0 0 0 31 4 6 1 0 0 0 0 32 6 7 2 0 0 0 0 33 7 8 1 0 0 0 0 34 8 9 2 0 0 0 0 35 9 10 1 0 0 0 0 36 9 11 1 0 0 0 0 37 11 12 1 0 0 0 0 38 11 18 1 0 0 0 0 39 12 13 1 0 0 0 0 40 13 14 1 0 0 0 0 41 14 15 1 0 0 0 0 42 14 18 1 0 0 0 0 43 15 16 2 0 0 0 0 44 15 17 1 0 0 0 0 45 18 19 1 0 0 0 0 46 19 20 1 0 0 0 0 47 20 21 1 0 0 0 0 48 20 22 2 0 0 0 0 49A 1 50OAD 51A 2 52CAQ 53A 3 54OAG 55A 4 56CAS 57A 5 58CAB 59A 6 60CAK 61A 7 62CAI 63A 8 64CAJ 65A 9 66CAP 67A 10 68CAA 69A 11 70CAT 71A 12 72CAL 73A 13 74N 75A 14 76CA 77A 15 78C 79A 16 80OXT 81A 17 82O 83A 18 84CB 85A 19 86CG 87A 20 88CD 89A 21 90OE2 91A 22 92OE1 93M END 94> <InstanceId> 951YAE_DOQ_A_1103 96 97> <ChemCompId> 98DOQ 99 100> <PdbId> 1011YAE 102 103> <ChainId> 104A 105 106> <ResidueNumber> 1071103 108 109> <InsertionCode> 110 111 112> <Model> 1131 114 115> <AltIds> 116 117 118> <MissingHeavyAtoms> 1190 120 121> <ObservedFormula> 122C15 N O6 123 124> <Name> 125(2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID 126 127> <SystematicName> 128(2S,3S,4S)-3-(carboxymethyl)-4-[(2Z,4E,6R)-7-hydroxy-6-methyl-7-oxo-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid 129 130> <Synonyms> 131(2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DOMOIC ACID 132 133> <Type> 134NON-POLYMER 135 136> <Formula> 137C15 H21 N O6 138 139> <MolecularWeight> 140311.33 141 142> <ModifiedDate> 1432011-06-04 144 145> <Parent> 146 147 148> <OneLetterCode> 149 150 151> <SubcomponentList> 152 153 154> <AmbiguousFlag> 155N 156 157> <InChI> 158InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 159 160> <InChIKey> 161VZFRNCSOCOPNDB-AOKDLOFSSA-N 162 163> <SMILES> 164C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O 165 166$$$$ 167