14XZI_F49_A_402
2  RCSB PDB12061716183D
3Coordinates from PDB:4XZI:A:402 Model:1 without hydrogens
4 25 26  0  0  0  0            999 V2000
5    7.3920    6.1560   37.5680   O 0  0  0  0  0  0  0  0  0  0  0  0
6    6.9290    6.1180   36.4080   C 0  0  0  0  0  0  0  0  0  0  0  0
7    7.7690    6.2310   35.3590   N 0  0  0  0  0  0  0  0  0  0  0  0
8    9.2040    6.4260   35.5950   C 0  0  0  0  0  0  0  0  0  0  0  0
9    9.3990    7.9160   35.7820   C 0  0  0  0  0  0  0  0  0  0  0  0
10    8.4010    8.6240   36.0140   O 0  0  0  0  0  0  0  0  0  0  0  0
11   10.5430    8.4110   35.6900   O 0  0  0  0  0  0  0  0  0  0  0  0
12    7.2960    6.2000   34.1050   C 0  0  0  0  0  0  0  0  0  0  0  0
13    5.9280    6.0370   33.9050   C 0  0  0  0  0  0  0  0  0  0  0  0
14    5.0770    5.9180   35.0080   C 0  0  0  0  0  0  0  0  0  0  0  0
15    3.8430    5.7780   34.8230   O 0  0  0  0  0  0  0  0  0  0  0  0
16    5.6020    5.9600   36.2510   N 0  0  0  0  0  0  0  0  0  0  0  0
17    4.7770    5.8550   37.4680   C 0  0  0  0  0  0  0  0  0  0  0  0
18    3.8920    4.6320   37.5370   C 0  0  0  0  0  0  0  0  0  0  0  0
19    2.5250    4.8040   37.6870   C 0  0  0  0  0  0  0  0  0  0  0  0
20    1.9420    6.0580   37.7830   O 0  0  0  0  0  0  0  0  0  0  0  0
21    1.3170    6.6540   36.6550   C 0  0  0  0  0  0  0  0  0  0  0  0
22    1.7420    3.6710   37.7390   C 0  0  0  0  0  0  0  0  0  0  0  0
23   -0.0940    3.8620   37.9290  Br 0  0  0  0  0  0  0  0  0  0  0  0
24    2.2430    2.4010   37.6670   C 0  0  0  0  0  0  0  0  0  0  0  0
25    1.1130    0.8980   37.7670  Br 0  0  0  0  0  0  0  0  0  0  0  0
26    3.5860    2.2420   37.5310   C 0  0  0  0  0  0  0  0  0  0  0  0
27    4.3850    0.5470   37.4340  Br 0  0  0  0  0  0  0  0  0  0  0  0
28    4.4060    3.3380   37.4600   C 0  0  0  0  0  0  0  0  0  0  0  0
29    6.2360    2.9150   37.2540  Br 0  0  0  0  0  0  0  0  0  0  0  0
30  9  8  2  0  0  0  0
31  9 10  1  0  0  0  0
32  8  3  1  0  0  0  0
33 11 10  2  0  0  0  0
34 10 12  1  0  0  0  0
35  3  4  1  0  0  0  0
36  3  2  1  0  0  0  0
37  4  5  1  0  0  0  0
38  7  5  2  0  0  0  0
39  5  6  1  0  0  0  0
40 12  2  1  0  0  0  0
41 12 13  1  0  0  0  0
42  2  1  2  0  0  0  0
43 17 16  1  0  0  0  0
44 25 24  1  0  0  0  0
45 23 22  1  0  0  0  0
46 24 22  2  0  0  0  0
47 24 14  1  0  0  0  0
48 13 14  1  0  0  0  0
49 22 20  1  0  0  0  0
50 14 15  2  0  0  0  0
51 20 18  2  0  0  0  0
52 20 21  1  0  0  0  0
53 15 18  1  0  0  0  0
54 15 16  1  0  0  0  0
55 18 19  1  0  0  0  0
56A    1
57O23
58A    2
59C10
60A    3
61N12
62A    4
63C19
64A    5
65C20
66A    6
67O22
68A    7
69O21
70A    8
71C13
72A    9
73C11
74A   10
75C9
76A   11
77O18
78A   12
79N8
80A   13
81C7
82A   14
83C1
84A   15
85C3
86A   16
87O24
88A   17
89C25
90A   18
91C5
92A   19
93BR7
94A   20
95C6
96A   21
97BR6
98A   22
99C4
100A   23
101BR5
102A   24
103C2
104A   25
105BR4
106M  END
107>  <InstanceId>
1084XZI_F49_A_402
109
110>  <ChemCompId>
111F49
112
113>  <PdbId>
1144XZI
115
116>  <ChainId>
117A
118
119>  <ResidueNumber>
120402
121
122>  <InsertionCode>
123
124
125>  <Model>
1261
127
128>  <AltIds>
129
130
131>  <MissingHeavyAtoms>
1320
133
134>  <ObservedFormula>
135C14 N2 O5 Br4
136
137>  <Name>
138[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
139
140>  <SystematicName>
1412-[2,4-bis(oxidanylidene)-3-[[2,3,4,5-tetrakis(bromanyl)-6-methoxy-phenyl]methyl]pyrimidin-1-yl]ethanoic acid
142
143>  <Synonyms>
144
145
146>  <Type>
147NON-POLYMER
148
149>  <Formula>
150C14 H10 Br4 N2 O5
151
152>  <MolecularWeight>
153605.856
154
155>  <ModifiedDate>
1562015-11-13
157
158>  <Parent>
159
160
161>  <OneLetterCode>
162
163
164>  <SubcomponentList>
165
166
167>  <AmbiguousFlag>
168N
169
170>  <InChI>
171InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)
172
173>  <InChIKey>
174PNUIJCFYKFVAMT-UHFFFAOYSA-N
175
176>  <SMILES>
177COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O
178
179$$$$
180