11GTZ_DHK_A_1162
2  RCSB PDB12061702383D
3Coordinates from PDB:1GTZ:A:1162 Model:1 without hydrogens
4 12 12  0  0  0  0            999 V2000
5    0.6440  -16.6000   38.5400   C 0  0  0  0  0  0  0  0  0  0  0  0
6    0.7580  -15.2300   38.8320   C 0  0  0  0  0  0  0  0  0  0  0  0
7    0.5120  -14.9610   40.1110   O 0  0  0  0  0  0  0  0  0  0  0  0
8    1.3650  -14.2660   37.9890   C 0  0  0  0  0  0  0  0  0  0  0  0
9    1.9380  -13.3540   38.7630   O 0  0  0  0  0  0  0  0  0  0  0  0
10    2.3310  -14.8420   37.0980   C 0  0  0  0  0  0  0  0  0  0  0  0
11    1.2940  -17.0350   37.3690   C 0  0  0  0  0  0  0  0  0  0  0  0
12    1.7870  -16.0340   36.5290   C 0  0  0  0  0  0  0  0  0  0  0  0
13    0.8390  -18.2890   36.9030   C 0  0  0  0  0  0  0  0  0  0  0  0
14    0.3290  -18.2960   35.6980   O 0  0  0  0  0  0  0  0  0  0  0  0
15    0.7710  -19.2830   37.7860   O 0  0  0  0  0  0  0  0  0  0  0  0
16    2.4840  -13.8920   36.0920   O 0  0  0  0  0  0  0  0  0  0  0  0
17  1  2  2  0  0  0  0
18  1  7  1  0  0  0  0
19  2  3  1  0  0  0  0
20  2  4  1  0  0  0  0
21  4  5  1  0  0  0  0
22  4  6  1  0  0  0  0
23  6  8  1  0  0  0  0
24  6 12  1  0  0  0  0
25  7  8  1  0  0  0  0
26  7  9  1  0  0  0  0
27  9 10  2  0  0  0  0
28  9 11  1  0  0  0  0
29A    1
30C2
31A    2
32C3
33A    3
34O3
35A    4
36C4
37A    5
38O4
39A    6
40C5
41A    7
42C1
43A    8
44C6
45A    9
46C
47A   10
48O1
49A   11
50O2
51A   12
52O5
53M  END
54>  <InstanceId>
551GTZ_DHK_A_1162
56
57>  <ChemCompId>
58DHK
59
60>  <PdbId>
611GTZ
62
63>  <ChainId>
64A
65
66>  <ResidueNumber>
671162
68
69>  <InsertionCode>
70
71
72>  <Model>
731
74
75>  <AltIds>
76
77
78>  <MissingHeavyAtoms>
790
80
81>  <ObservedFormula>
82C7 O5
83
84>  <Name>
853-DEHYDROSHIKIMATE
86
87>  <SystematicName>
88(1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
89
90>  <Synonyms>
91
92
93>  <Type>
94NON-POLYMER
95
96>  <Formula>
97C7 H10 O5
98
99>  <MolecularWeight>
100174.151
101
102>  <ModifiedDate>
1032011-06-04
104
105>  <Parent>
106
107
108>  <OneLetterCode>
109
110
111>  <SubcomponentList>
112
113
114>  <AmbiguousFlag>
115N
116
117>  <InChI>
118InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1
119
120>  <InChIKey>
121YVYKOQWMJZXRRM-UYFOZJQFSA-N
122
123>  <SMILES>
124C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O
125
126$$$$
127