14AGN_NXG_A_1294
2  RCSB PDB12061711403D
3Coordinates from PDB:4AGN:A:1294 Model:1 without hydrogens
4 24 25  0  0  0  0            999 V2000
5   91.4340   93.5340  -45.2570   C 0  0  0  0  0  0  0  0  0  0  0  0
6   90.7660   95.8310  -44.8540   C 0  0  0  0  0  0  0  0  0  0  0  0
7   90.7020   98.2900  -44.6610   N 0  0  0  0  0  0  0  0  0  0  0  0
8   90.9900   96.8240  -42.6710   O 0  0  0  0  0  0  0  0  0  0  0  0
9   91.8080   93.4050  -43.9090   C 0  0  0  0  0  0  0  0  0  0  0  0
10   90.1700   97.1080  -45.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
11   92.0850  102.4030  -44.3390   N 0  0  0  0  0  0  0  0  0  0  0  0
12   89.7100   99.4240  -44.7190   C 0  0  0  0  0  0  0  0  0  0  0  0
13   90.9080   94.7520  -45.7280   C 0  0  0  0  0  0  0  0  0  0  0  0
14   91.6500   94.5140  -43.0550   C 0  0  0  0  0  0  0  0  0  0  0  0
15   91.1290   95.7400  -43.4870   C 0  0  0  0  0  0  0  0  0  0  0  0
16   90.2630  100.6250  -43.9720   C 0  0  0  0  0  0  0  0  0  0  0  0
17   91.5230  101.0190  -44.7370   C 0  0  0  0  0  0  0  0  0  0  0  0
18   93.1810  102.4220  -43.2800   C 0  0  0  0  0  0  0  0  0  0  0  0
19   94.1450  103.5810  -43.4820   C 0  0  0  0  0  0  0  0  0  0  0  0
20   90.9370  103.3670  -43.9740   C 0  0  0  0  0  0  0  0  0  0  0  0
21   90.9680  103.6760  -42.4870   C 0  0  0  0  0  0  0  0  0  0  0  0
22   92.5920   99.9270  -44.5600   C 0  0  0  0  0  0  0  0  0  0  0  0
23   92.0450   98.6620  -45.2120   C 0  0  0  0  0  0  0  0  0  0  0  0
24   91.5740   92.4640  -46.1940   C 0  0  0  0  0  0  0  0  0  0  0  0
25   91.7020   91.5680  -46.9810   C 0  0  0  0  0  0  0  0  0  0  0  0
26   91.8600   90.4730  -47.9390   C 0  0  0  0  0  0  0  0  0  0  0  0
27   91.9170   90.9840  -49.2660   O 0  0  0  0  0  0  0  0  0  0  0  0
28   92.1750   94.3250  -41.0000   I 0  0  0  0  0  0  0  0  0  0  0  0
29  1  5  1  0  0  0  0
30  1  9  2  0  0  0  0
31  1 20  1  0  0  0  0
32  2  6  1  0  0  0  0
33  2  9  1  0  0  0  0
34  2 11  2  0  0  0  0
35  3  6  1  0  0  0  0
36  3  8  1  0  0  0  0
37  3 19  1  0  0  0  0
38  4 11  1  0  0  0  0
39  5 10  2  0  0  0  0
40  7 13  1  0  0  0  0
41  7 14  1  0  0  0  0
42  7 16  1  0  0  0  0
43  8 12  1  0  0  0  0
44 10 11  1  0  0  0  0
45 10 24  1  0  0  0  0
46 12 13  1  0  0  0  0
47 13 18  1  0  0  0  0
48 14 15  1  0  0  0  0
49 16 17  1  0  0  0  0
50 18 19  1  0  0  0  0
51 20 21  3  0  0  0  0
52 21 22  1  0  0  0  0
53 22 23  1  0  0  0  0
54A    1
55C01
56A    2
57C1
58A    3
59N1
60A    4
61O1
62A    5
63C02
64A    6
65C2
66A    7
67N2
68A    8
69C03
70A    9
71C3
72A   10
73C4
74A   11
75C7
76A   12
77C8
78A   13
79C10
80A   14
81C11
82A   15
83C12
84A   16
85C13
86A   17
87C14
88A   18
89C15
90A   19
91C16
92A   20
93C17
94A   21
95C18
96A   22
97C19
98A   23
99O2
100A   24
101I2
102M  END
103>  <InstanceId>
1044AGN_NXG_A_1294
105
106>  <ChemCompId>
107NXG
108
109>  <PdbId>
1104AGN
111
112>  <ChainId>
113A
114
115>  <ResidueNumber>
1161294
117
118>  <InsertionCode>
119
120
121>  <Model>
1221
123
124>  <AltIds>
125
126
127>  <MissingHeavyAtoms>
1280
129
130>  <ObservedFormula>
131C19 N2 O2 I
132
133>  <Name>
1342-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL
135
136>  <SystematicName>
1372-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-oxidanylprop-1-ynyl)phenol
138
139>  <Synonyms>
140
141
142>  <Type>
143non-polymer
144
145>  <Formula>
146C19 H27 I N2 O2
147
148>  <MolecularWeight>
149442.334
150
151>  <ModifiedDate>
1522014-09-05
153
154>  <Parent>
155
156
157>  <OneLetterCode>
158
159
160>  <SubcomponentList>
161
162
163>  <AmbiguousFlag>
164N
165
166>  <InChI>
167InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3
168
169>  <InChIKey>
170IDHNPNUDNMDQEU-UHFFFAOYSA-N
171
172>  <SMILES>
173CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO
174
175$$$$
176