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