11ZL2_ANU_B_7016
2  RCSB PDB12061704533D
3Coordinates from PDB:1ZL2:B:7016 Model:1 without hydrogens
4 16 18  0  0  0  0            999 V2000
5    8.0310   -0.9310   93.2300   O 0  0  0  0  0  0  0  0  0  0  0  0
6    9.2080   -1.0100   92.4220   C 0  0  0  0  0  0  0  0  0  0  0  0
7    9.7110    0.3980   92.0920   C 0  0  0  0  0  0  0  0  0  0  0  0
8   10.5010    0.3270   90.8960   O 0  0  0  0  0  0  0  0  0  0  0  0
9   11.7540    0.7870   91.1640   C 0  0  0  0  0  0  0  0  0  0  0  0
10   12.8350    0.9970   90.3000   N 0  0  0  0  0  0  0  0  0  0  0  0
11   14.0860    1.3820   90.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
12   15.0350    1.5100   90.0210   O 0  0  0  0  0  0  0  0  0  0  0  0
13   14.2690    1.5730   92.1610   C 0  0  0  0  0  0  0  0  0  0  0  0
14   13.1970    1.3730   93.0290   C 0  0  0  0  0  0  0  0  0  0  0  0
15   11.9440    0.9820   92.5410   N 0  0  0  0  0  0  0  0  0  0  0  0
16   10.6560    0.7440   93.2290   C 0  0  0  0  0  0  0  0  0  0  0  0
17   10.7260   -0.4170   94.0760   O 0  0  0  0  0  0  0  0  0  0  0  0
18   10.3420   -1.5580   93.2880   C 0  0  0  0  0  0  0  0  0  0  0  0
19   11.5180   -2.0420   92.4320   C 0  0  0  0  0  0  0  0  0  0  0  0
20   12.5670   -2.4990   93.2880   O 0  0  0  0  0  0  0  0  0  0  0  0
21  8  7  2  0  0  0  0
22  6  7  1  0  0  0  0
23  6  5  2  0  0  0  0
24  7  9  1  0  0  0  0
25  4  5  1  0  0  0  0
26  4  3  1  0  0  0  0
27  5 11  1  0  0  0  0
28  3  2  1  0  0  0  0
29  3 12  1  0  0  0  0
30  9 10  2  0  0  0  0
31  2  1  1  0  0  0  0
32  2 14  1  0  0  0  0
33 15 14  1  0  0  0  0
34 15 16  1  0  0  0  0
35 11 10  1  0  0  0  0
36 11 12  1  0  0  0  0
37 12 13  1  0  0  0  0
38 14 13  1  0  0  0  0
39A    1
40O3'
41A    2
42C3'
43A    3
44C2'
45A    4
46O2
47A    5
48C2
49A    6
50N3
51A    7
52C4
53A    8
54O4
55A    9
56C5
57A   10
58C6
59A   11
60N1
61A   12
62C1'
63A   13
64O4'
65A   14
66C4'
67A   15
68C5'
69A   16
70O5'
71M  END
72>  <InstanceId>
731ZL2_ANU_B_7016
74
75>  <ChemCompId>
76ANU
77
78>  <PdbId>
791ZL2
80
81>  <ChainId>
82B
83
84>  <ResidueNumber>
857016
86
87>  <InsertionCode>
88
89
90>  <Model>
911
92
93>  <AltIds>
94
95
96>  <MissingHeavyAtoms>
970
98
99>  <ObservedFormula>
100C9 N2 O5
101
102>  <Name>
1032,2'-Anhydro-(1-beta-D-arabinofuranosyl)uracil
104
105>  <SystematicName>
106(2~{R},4~{R},5~{R},6~{S})-4-(hydroxymethyl)-5-oxidanyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-one
107
108>  <Synonyms>
109Anhydrouridine;  2,2'-ANHYDROURIDINE; CYCLOURIDINE
110
111>  <Type>
112NON-POLYMER
113
114>  <Formula>
115C9 H10 N2 O5
116
117>  <MolecularWeight>
118226.186
119
120>  <ModifiedDate>
1212017-10-09
122
123>  <Parent>
124
125
126>  <OneLetterCode>
127
128
129>  <SubcomponentList>
130
131
132>  <AmbiguousFlag>
133N
134
135>  <InChI>
136InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
137
138>  <InChIKey>
139UUGITDASWNOAGG-CCXZUQQUSA-N
140
141>  <SMILES>
142C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=O
143
144$$$$
145