12I5J_K05_A_4001
2  RCSB PDB12061705533D
3Coordinates from PDB:2I5J:A:4001 Model:1 without hydrogens
4 25 27  0  0  0  0            999 V2000
5   46.4000  -25.4720   18.1360   N 0  0  0  0  0  0  0  0  0  0  0  0
6   46.9780  -24.7940   19.0680   N 0  0  0  0  0  0  0  0  0  0  0  0
7   46.4110  -24.7610   20.4470   C 0  0  0  0  0  0  0  0  0  0  0  0
8   45.1570  -25.5280   20.7720   O 0  0  0  0  0  0  0  0  0  0  0  0
9   47.0860  -23.9690   21.4750   C 0  0  0  0  0  0  0  0  0  0  0  0
10   48.1380  -22.9600   21.1870   C 0  0  0  0  0  0  0  0  0  0  0  0
11   48.7470  -22.2160   22.3270   C 0  0  0  0  0  0  0  0  0  0  0  0
12   48.3410  -22.4580   23.6900   C 0  0  0  0  0  0  0  0  0  0  0  0
13   47.3010  -23.4510   23.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
14   46.7040  -24.1780   22.8930   C 0  0  0  0  0  0  0  0  0  0  0  0
15   48.9550  -21.7310   24.6730   O 0  0  0  0  0  0  0  0  0  0  0  0
16   49.7120  -21.2790   22.1550   O 0  0  0  0  0  0  0  0  0  0  0  0
17   46.6730  -25.0380   16.8660   C 0  0  0  0  0  0  0  0  0  0  0  0
18   46.1190  -25.6240   15.6510   C 0  0  0  0  0  0  0  0  0  0  0  0
19   45.2320  -24.6940   14.8470   C 0  0  0  0  0  0  0  0  0  0  0  0
20   45.0500  -23.4240   15.3730   O 0  0  0  0  0  0  0  0  0  0  0  0
21   44.5880  -25.1980   13.5680   C 0  0  0  0  0  0  0  0  0  0  0  0
22   44.8190  -26.5270   13.0790   C 0  0  0  0  0  0  0  0  0  0  0  0
23   45.6580  -27.4400   13.8260   C 0  0  0  0  0  0  0  0  0  0  0  0
24   45.8810  -28.8030   13.3010   C 0  0  0  0  0  0  0  0  0  0  0  0
25   46.7310  -29.7340   14.0410   C 0  0  0  0  0  0  0  0  0  0  0  0
26   47.3710  -29.2830   15.2840   C 0  0  0  0  0  0  0  0  0  0  0  0
27   47.1960  -27.9520   15.8580   C 0  0  0  0  0  0  0  0  0  0  0  0
28   46.3660  -26.9910   15.1590   C 0  0  0  0  0  0  0  0  0  0  0  0
29   44.2540  -22.4200   14.7700   C 0  0  0  0  0  0  0  0  0  0  0  0
30  1 13  2  0  0  0  0
31  1  2  1  0  0  0  0
32  2  3  1  0  0  0  0
33  3  4  2  0  0  0  0
34  3  5  1  0  0  0  0
35  5  6  2  0  0  0  0
36  5 10  1  0  0  0  0
37  6  7  1  0  0  0  0
38  7 12  1  0  0  0  0
39  7  8  2  0  0  0  0
40  8  9  1  0  0  0  0
41  8 11  1  0  0  0  0
42  9 10  2  0  0  0  0
43 13 14  1  0  0  0  0
44 14 15  2  0  0  0  0
45 14 24  1  0  0  0  0
46 15 17  1  0  0  0  0
47 15 16  1  0  0  0  0
48 16 25  1  0  0  0  0
49 17 18  2  0  0  0  0
50 18 19  1  0  0  0  0
51 19 20  2  0  0  0  0
52 19 24  1  0  0  0  0
53 20 21  1  0  0  0  0
54 21 22  2  0  0  0  0
55 22 23  1  0  0  0  0
56 23 24  2  0  0  0  0
57A    1
58N1
59A    2
60N2
61A    3
62C3
63A    4
64O3
65A    5
66C1'
67A    6
68C2'
69A    7
70C3'
71A    8
72C4'
73A    9
74C5'
75A   10
76C6'
77A   11
78OH3
79A   12
80OH4
81A   13
82C11
83A   14
84C12
85A   15
86C13
87A   16
88O13
89A   17
90C14
91A   18
92C15
93A   19
94C25
95A   20
96C16
97A   21
98C17
99A   22
100C18
101A   23
102C19
103A   24
104C29
105A   25
106C10
107M  END
108>  <InstanceId>
1092I5J_K05_A_4001
110
111>  <ChemCompId>
112K05
113
114>  <PdbId>
1152I5J
116
117>  <ChainId>
118A
119
120>  <ResidueNumber>
1214001
122
123>  <InsertionCode>
124
125
126>  <Model>
1271
128
129>  <AltIds>
130
131
132>  <MissingHeavyAtoms>
1330
134
135>  <ObservedFormula>
136C19 N2 O4
137
138>  <Name>
139(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE
140
141>  <SystematicName>
1423,4-dihydroxy-N-[(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
143
144>  <Synonyms>
145
146
147>  <Type>
148NON-POLYMER
149
150>  <Formula>
151C19 H16 N2 O4
152
153>  <MolecularWeight>
154336.341
155
156>  <ModifiedDate>
1572011-06-04
158
159>  <Parent>
160
161
162>  <OneLetterCode>
163
164
165>  <SubcomponentList>
166
167
168>  <AmbiguousFlag>
169
170
171>  <InChI>
172InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
173
174>  <InChIKey>
175TVOPERZEGKBKAY-RGVLZGJSSA-N
176
177>  <SMILES>
178COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(c3)O)O
179
180$$$$
181