14IKF_M76_D_101
2  RCSB PDB12061713013D
3Coordinates from PDB:4IKF:D:101 Model:1 without hydrogens
4 24 26  0  0  0  0            999 V2000
5  -37.2370   33.3130  -22.5320   O 0  0  0  0  0  0  0  0  0  0  0  0
6  -36.9190   33.4160  -21.3490   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -36.6940   34.6480  -20.7870   N 0  0  0  0  0  0  0  0  0  0  0  0
8  -36.7650   35.9080  -21.4710   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -38.1030   36.5730  -21.2780   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -38.9340   36.8320  -22.3780   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -40.1770   37.4390  -22.1960   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -40.5910   37.7780  -20.9120   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -39.7910   37.5140  -19.8070   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -38.5490   36.9070  -19.9880   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -36.7360   32.2080  -20.4010   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -36.4340   32.4380  -19.0790   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -36.2760   33.5700  -18.5140   O 0  0  0  0  0  0  0  0  0  0  0  0
18  -36.2710   31.3100  -18.2260   N 0  0  0  0  0  0  0  0  0  0  0  0
19  -35.9680   31.4960  -16.8570   O 0  0  0  0  0  0  0  0  0  0  0  0
20  -36.3820   29.9700  -18.6000   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -36.2420   28.9740  -17.8840   O 0  0  0  0  0  0  0  0  0  0  0  0
22  -36.7030   29.7290  -20.0230   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -36.8240   28.3920  -20.4560   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -37.1210   28.1000  -21.7810   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -37.2960   29.1440  -22.6740   C 0  0  0  0  0  0  0  0  0  0  0  0
26  -37.1740   30.4720  -22.2390   C 0  0  0  0  0  0  0  0  0  0  0  0
27  -36.8770   30.8040  -20.9030   C 0  0  0  0  0  0  0  0  0  0  0  0
28  -41.7840   38.3630  -20.7390   F 0  0  0  0  0  0  0  0  0  0  0  0
29 21 22  2  0  0  0  0
30 21 20  1  0  0  0  0
31  1  2  2  0  0  0  0
32  6  7  2  0  0  0  0
33  6  5  1  0  0  0  0
34 22 23  1  0  0  0  0
35  7  8  1  0  0  0  0
36 20 19  2  0  0  0  0
37  4  5  1  0  0  0  0
38  4  3  1  0  0  0  0
39  2  3  1  0  0  0  0
40  2 11  1  0  0  0  0
41  5 10  2  0  0  0  0
42  8 24  1  0  0  0  0
43  8  9  2  0  0  0  0
44 23 11  1  0  0  0  0
45 23 18  2  0  0  0  0
46 19 18  1  0  0  0  0
47 11 12  2  0  0  0  0
48 18 16  1  0  0  0  0
49 10  9  1  0  0  0  0
50 12 13  1  0  0  0  0
51 12 14  1  0  0  0  0
52 16 14  1  0  0  0  0
53 16 17  2  0  0  0  0
54 14 15  1  0  0  0  0
55A    1
56O1
57A    2
58C2
59A    3
60N3
61A    4
62C4
63A    5
64C5
65A    6
66C6
67A    7
68C7
69A    8
70C8
71A    9
72C10
73A   10
74C11
75A   11
76C12
77A   12
78C13
79A   13
80O14
81A   14
82N15
83A   15
84O16
85A   16
86C17
87A   17
88O18
89A   18
90C19
91A   19
92C20
93A   20
94C21
95A   21
96C22
97A   22
98C23
99A   23
100C24
101A   24
102F9
103M  END
104>  <InstanceId>
1054IKF_M76_D_101
106
107>  <ChemCompId>
108M76
109
110>  <PdbId>
1114IKF
112
113>  <ChainId>
114D
115
116>  <ResidueNumber>
117101
118
119>  <InsertionCode>
120
121
122>  <Model>
1231
124
125>  <AltIds>
126
127
128>  <MissingHeavyAtoms>
1290
130
131>  <ObservedFormula>
132C17 N2 O4 F
133
134>  <Name>
135N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
136
137>  <SystematicName>
138N-[(4-fluorophenyl)methyl]-2,3-bis(oxidanyl)-1-oxidanylidene-isoquinoline-4-carboxamide
139
140>  <Synonyms>
141
142
143>  <Type>
144NON-POLYMER
145
146>  <Formula>
147C17 H13 F N2 O4
148
149>  <MolecularWeight>
150328.295
151
152>  <ModifiedDate>
1532013-03-29
154
155>  <Parent>
156
157
158>  <OneLetterCode>
159
160
161>  <SubcomponentList>
162
163
164>  <AmbiguousFlag>
165N
166
167>  <InChI>
168InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)
169
170>  <InChIKey>
171KKAHXTQWSHRJRB-UHFFFAOYSA-N
172
173>  <SMILES>
174c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F
175
176$$$$
177