13FC8_IFA_A_3000
2  RCSB PDB12061708343D
3Coordinates from PDB:3FC8:A:3000 Model:1 without hydrogens
4 25 26  0  0  0  0            999 V2000
5   21.2200   -2.3560   -7.9650   F 0  0  0  0  0  0  0  0  0  0  0  0
6   21.1810   -1.1600   -8.5630   C 0  0  0  0  0  0  0  0  0  0  0  0
7   21.2000   -1.1490   -9.9590   C 0  0  0  0  0  0  0  0  0  0  0  0
8   21.1510    0.0470  -10.6530   C 0  0  0  0  0  0  0  0  0  0  0  0
9   21.1690    0.0430  -12.0020   F 0  0  0  0  0  0  0  0  0  0  0  0
10   21.0970    1.2400   -9.9270   C 0  0  0  0  0  0  0  0  0  0  0  0
11   21.0980    1.2210   -8.5210   C 0  0  0  0  0  0  0  0  0  0  0  0
12   21.1210    0.0130   -7.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
13   21.1330   -0.0300   -6.3630   C 0  0  0  0  0  0  0  0  0  0  0  0
14   20.1650    0.6540   -5.6100   C 0  0  0  0  0  0  0  0  0  0  0  0
15   22.0610   -0.7330   -5.5650   C 0  0  0  0  0  0  0  0  0  0  0  0
16   22.1000   -0.7980   -4.1120   C 0  0  0  0  0  0  0  0  0  0  0  0
17   23.6320   -1.9410   -3.2100   I 0  0  0  0  0  0  0  0  0  0  0  0
18   21.2140   -0.0970   -3.1990   C 0  0  0  0  0  0  0  0  0  0  0  0
19   21.0660   -0.0590   -1.9720   O 0  0  0  0  0  0  0  0  0  0  0  0
20   20.1730    0.6250   -4.1500   C 0  0  0  0  0  0  0  0  0  0  0  0
21   18.9600    1.4680   -3.6130   C 0  0  0  0  0  0  0  0  0  0  0  0
22   18.0810    2.0320   -4.3060   O 0  0  0  0  0  0  0  0  0  0  0  0
23   18.8540    1.5080   -2.2750   N 0  0  0  0  0  0  0  0  0  0  0  0
24   17.8470    2.1350   -1.4090   C 0  0  0  0  0  0  0  0  0  0  0  0
25   16.6480    1.1860   -1.4740   C 0  0  0  0  0  0  0  0  0  0  0  0
26   15.9400    0.9830   -0.1530   C 0  0  0  0  0  0  0  0  0  0  0  0
27   16.0840    1.7740    0.7700   O 0  0  0  0  0  0  0  0  0  0  0  0
28   15.0680   -0.1700    0.0360   O 0  0  0  0  0  0  0  0  0  0  0  0
29   13.9880   -0.1250    0.9740   C 0  0  0  0  0  0  0  0  0  0  0  0
30  1  2  1  0  0  0  0
31  2  3  1  0  0  0  0
32  2  8  2  0  0  0  0
33  3  4  2  0  0  0  0
34  4  5  1  0  0  0  0
35  4  6  1  0  0  0  0
36  6  7  2  0  0  0  0
37  7  8  1  0  0  0  0
38  8  9  1  0  0  0  0
39  9 10  2  0  0  0  0
40  9 11  1  0  0  0  0
41 10 16  1  0  0  0  0
42 11 12  2  0  0  0  0
43 12 13  1  0  0  0  0
44 12 14  1  0  0  0  0
45 14 16  2  0  0  0  0
46 14 15  1  0  0  0  0
47 16 17  1  0  0  0  0
48 17 18  2  0  0  0  0
49 17 19  1  0  0  0  0
50 19 20  1  0  0  0  0
51 20 21  1  0  0  0  0
52 21 22  1  0  0  0  0
53 22 24  1  0  0  0  0
54 22 23  2  0  0  0  0
55 24 25  1  0  0  0  0
56A    1
57FAF
58A    2
59CAT
60A    3
61CAJ
62A    4
63CAS
64A    5
65FAE
66A    6
67CAH
68A    7
69CAI
70A    8
71CAY
72A    9
73CAW
74A   10
75CAL
76A   11
77CAK
78A   12
79CAU
80A   13
81IAG
82A   14
83CAV
84A   15
85OAD
86A   16
87CAX
88A   17
89CAR
90A   18
91OAC
92A   19
93NAO
94A   20
95CAM
96A   21
97CAN
98A   22
99CAQ
100A   23
101OAB
102A   24
103OAP
104A   25
105CAA
106M  END
107>  <InstanceId>
1083FC8_IFA_A_3000
109
110>  <ChemCompId>
111IFA
112
113>  <PdbId>
1143FC8
115
116>  <ChainId>
117A
118
119>  <ResidueNumber>
1203000
121
122>  <InsertionCode>
123
124
125>  <Model>
1261
127
128>  <AltIds>
129
130
131>  <MissingHeavyAtoms>
1320
133
134>  <ObservedFormula>
135C17 N O4 F2 I
136
137>  <Name>
138METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
139
140>  <SystematicName>
141methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate
142
143>  <Synonyms>
144
145
146>  <Type>
147NON-POLYMER
148
149>  <Formula>
150C17 H14 F2 I N O4
151
152>  <MolecularWeight>
153461.199
154
155>  <ModifiedDate>
1562011-06-04
157
158>  <Parent>
159
160
161>  <OneLetterCode>
162
163
164>  <SubcomponentList>
165
166
167>  <AmbiguousFlag>
168
169
170>  <InChI>
171InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
172
173>  <InChIKey>
174ZMRRBWRMQPQQAN-UHFFFAOYSA-N
175
176>  <SMILES>
177COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
178
179$$$$
180